Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8517.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= 8519. 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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00582 SCF Done: E(RM06L) = -1795.27961177 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59606 -24.54725 -24.53354 -18.99502 -14.27993 Alpha occ. eigenvalues -- -14.21657 -14.21340 -14.19376 -14.18223 -10.16137 Alpha occ. eigenvalues -- -10.15705 -10.15538 -10.15137 -10.12706 -10.12598 Alpha occ. eigenvalues -- -10.12007 -10.11651 -10.11383 -10.10831 -10.10545 Alpha occ. eigenvalues -- -10.10475 -10.10356 -10.09738 -10.09673 -10.09549 Alpha occ. eigenvalues -- -10.09156 -10.09037 -10.08744 -10.08720 -10.08200 Alpha occ. eigenvalues -- -10.06942 -7.95022 -5.86166 -5.85753 -5.85361 Alpha occ. eigenvalues -- -1.21725 -1.20843 -1.04330 -1.01767 -0.95507 Alpha occ. eigenvalues -- -0.87426 -0.87068 -0.84908 -0.84701 -0.81266 Alpha occ. eigenvalues -- -0.79798 -0.78835 -0.77271 -0.75012 -0.73905 Alpha occ. eigenvalues -- -0.72924 -0.71043 -0.70453 -0.64580 -0.63538 Alpha occ. eigenvalues -- -0.61830 -0.60282 -0.59928 -0.58657 -0.57585 Alpha occ. eigenvalues -- -0.56481 -0.56094 -0.53389 -0.53006 -0.51354 Alpha occ. eigenvalues -- -0.50574 -0.50450 -0.49430 -0.48183 -0.47050 Alpha occ. eigenvalues -- -0.46007 -0.45102 -0.44390 -0.44070 -0.43255 Alpha occ. eigenvalues -- -0.43063 -0.42333 -0.41961 -0.41428 -0.40845 Alpha occ. eigenvalues -- -0.40760 -0.40501 -0.40071 -0.39619 -0.39351 Alpha occ. eigenvalues -- -0.38323 -0.38069 -0.37732 -0.37017 -0.35830 Alpha occ. eigenvalues -- -0.35512 -0.35262 -0.34680 -0.34180 -0.33685 Alpha occ. eigenvalues -- -0.32959 -0.32739 -0.32619 -0.31742 -0.31498 Alpha occ. eigenvalues -- -0.30537 -0.29920 -0.28936 -0.27524 -0.27026 Alpha occ. eigenvalues -- -0.26577 -0.25910 -0.25686 -0.24946 -0.24533 Alpha occ. eigenvalues -- -0.23632 -0.22544 -0.21943 Alpha virt. eigenvalues -- -0.09341 -0.06653 -0.05143 -0.04689 -0.03092 Alpha virt. eigenvalues -- -0.02151 -0.01939 -0.00113 0.00477 0.02509 Alpha virt. eigenvalues -- 0.05270 0.06155 0.07187 0.07885 0.08523 Alpha virt. eigenvalues -- 0.09550 0.09856 0.10684 0.11139 0.11341 Alpha virt. eigenvalues -- 0.12268 0.12431 0.12713 0.13593 0.14293 Alpha virt. eigenvalues -- 0.14398 0.14615 0.14987 0.15663 0.15939 Alpha virt. eigenvalues -- 0.16515 0.16778 0.17061 0.18198 0.19109 Alpha virt. eigenvalues -- 0.19951 0.20272 0.20619 0.21117 0.21596 Alpha virt. eigenvalues -- 0.22829 0.23468 0.24054 0.24463 0.25318 Alpha virt. eigenvalues -- 0.26422 0.27997 0.28245 0.29190 0.29761 Alpha virt. eigenvalues -- 0.30901 0.31245 0.32157 0.32992 0.34257 Alpha virt. eigenvalues -- 0.35573 0.36485 0.37432 0.37917 0.39101 Alpha virt. eigenvalues -- 0.40379 0.41334 0.42873 0.44928 0.46341 Alpha virt. eigenvalues -- 0.46976 0.47830 0.48760 0.49161 0.49780 Alpha virt. eigenvalues -- 0.50283 0.51183 0.51697 0.51889 0.52289 Alpha virt. eigenvalues -- 0.53202 0.53510 0.53613 0.54243 0.54639 Alpha virt. eigenvalues -- 0.55070 0.55591 0.55969 0.56443 0.56640 Alpha virt. eigenvalues -- 0.56730 0.57323 0.57608 0.58187 0.58402 Alpha virt. eigenvalues -- 0.58918 0.59306 0.59701 0.60100 0.60753 Alpha virt. eigenvalues -- 0.61721 0.61956 0.63062 0.63473 0.63790 Alpha virt. eigenvalues -- 0.64496 0.64961 0.65139 0.65528 0.66882 Alpha virt. eigenvalues -- 0.68320 0.68705 0.69477 0.70176 0.71395 Alpha virt. eigenvalues -- 0.71524 0.71793 0.72477 0.73310 0.74391 Alpha virt. eigenvalues -- 0.74875 0.75219 0.75844 0.76260 0.76695 Alpha virt. eigenvalues -- 0.77480 0.77816 0.78066 0.78620 0.79251 Alpha virt. eigenvalues -- 0.79394 0.79938 0.80145 0.81186 0.81217 Alpha virt. eigenvalues -- 0.81816 0.82787 0.83164 0.83567 0.84006 Alpha virt. eigenvalues -- 0.84514 0.84916 0.85606 0.86335 0.86410 Alpha virt. eigenvalues -- 0.86873 0.87127 0.87729 0.88042 0.89258 Alpha virt. eigenvalues -- 0.90218 0.90922 0.91758 0.92216 0.92513 Alpha virt. eigenvalues -- 0.93899 0.94187 0.94726 0.96455 0.96674 Alpha virt. eigenvalues -- 0.98333 0.98728 1.00197 1.00600 1.00904 Alpha virt. eigenvalues -- 1.03345 1.03859 1.05170 1.06980 1.08441 Alpha virt. eigenvalues -- 1.09081 1.10022 1.10304 1.10777 1.12523 Alpha virt. eigenvalues -- 1.13051 1.13744 1.15326 1.16108 1.16471 Alpha virt. eigenvalues -- 1.17289 1.18799 1.19133 1.19959 1.20093 Alpha virt. eigenvalues -- 1.20807 1.22338 1.23120 1.25374 1.25704 Alpha virt. eigenvalues -- 1.26614 1.27229 1.27742 1.28128 1.29316 Alpha virt. eigenvalues -- 1.30104 1.31239 1.32497 1.32960 1.33027 Alpha virt. eigenvalues -- 1.33427 1.33566 1.34109 1.34404 1.35102 Alpha virt. eigenvalues -- 1.35802 1.36991 1.38033 1.38855 1.39794 Alpha virt. eigenvalues -- 1.41010 1.42203 1.42915 1.43869 1.44721 Alpha virt. eigenvalues -- 1.46116 1.46310 1.47148 1.48259 1.48602 Alpha virt. eigenvalues -- 1.49852 1.50940 1.52224 1.53554 1.54198 Alpha virt. eigenvalues -- 1.54737 1.55981 1.58663 1.60691 1.60843 Alpha virt. eigenvalues -- 1.61494 1.63851 1.65488 1.67318 1.67512 Alpha virt. eigenvalues -- 1.68885 1.72443 1.72737 1.73350 1.73715 Alpha virt. eigenvalues -- 1.75226 1.75566 1.76410 1.77239 1.78067 Alpha virt. eigenvalues -- 1.78355 1.79001 1.79823 1.80608 1.80987 Alpha virt. eigenvalues -- 1.81812 1.82049 1.82907 1.84328 1.84805 Alpha virt. eigenvalues -- 1.85402 1.86034 1.86623 1.87996 1.88191 Alpha virt. eigenvalues -- 1.89025 1.90069 1.90947 1.91255 1.91696 Alpha virt. eigenvalues -- 1.92038 1.92115 1.92368 1.92975 1.93568 Alpha virt. eigenvalues -- 1.94328 1.95877 1.96402 1.96578 1.97402 Alpha virt. eigenvalues -- 1.98107 1.99405 2.01073 2.01089 2.02508 Alpha virt. eigenvalues -- 2.03349 2.04140 2.04934 2.05826 2.06354 Alpha virt. eigenvalues -- 2.07173 2.07528 2.08423 2.08776 2.10404 Alpha virt. eigenvalues -- 2.10666 2.11638 2.13075 2.14412 2.15105 Alpha virt. eigenvalues -- 2.15807 2.17277 2.20203 2.21349 2.22384 Alpha virt. eigenvalues -- 2.22800 2.24123 2.24593 2.26066 2.26557 Alpha virt. eigenvalues -- 2.26829 2.27680 2.28620 2.29613 2.30400 Alpha virt. eigenvalues -- 2.30511 2.31912 2.33020 2.33132 2.33685 Alpha virt. eigenvalues -- 2.35811 2.35946 2.36265 2.36883 2.37388 Alpha virt. eigenvalues -- 2.39375 2.39957 2.40725 2.41369 2.41504 Alpha virt. eigenvalues -- 2.42285 2.44009 2.44698 2.46178 2.46957 Alpha virt. eigenvalues -- 2.47868 2.48854 2.49610 2.50093 2.50905 Alpha virt. eigenvalues -- 2.52176 2.53294 2.53596 2.55120 2.55863 Alpha virt. eigenvalues -- 2.57474 2.58110 2.58485 2.59353 2.60906 Alpha virt. eigenvalues -- 2.61093 2.61661 2.63320 2.64103 2.64736 Alpha virt. eigenvalues -- 2.65391 2.66035 2.66726 2.67074 2.68035 Alpha virt. eigenvalues -- 2.68750 2.70829 2.71334 2.72631 2.72853 Alpha virt. eigenvalues -- 2.74645 2.76496 2.77691 2.78347 2.78733 Alpha virt. eigenvalues -- 2.80007 2.81561 2.82851 2.84477 2.85479 Alpha virt. eigenvalues -- 2.85941 2.86262 2.87423 2.89707 2.91730 Alpha virt. eigenvalues -- 2.92889 2.94284 2.95950 2.96572 2.98521 Alpha virt. eigenvalues -- 2.99809 3.00958 3.06184 3.08061 3.10019 Alpha virt. eigenvalues -- 3.10607 3.11094 3.12415 3.13269 3.16876 Alpha virt. eigenvalues -- 3.17897 3.22249 3.22432 3.24558 3.26501 Alpha virt. eigenvalues -- 3.30570 3.30752 3.31070 3.34100 3.38395 Alpha virt. eigenvalues -- 3.40616 3.42465 3.43720 3.46116 3.49425 Alpha virt. eigenvalues -- 3.49874 3.51036 3.51405 3.52002 3.54075 Alpha virt. eigenvalues -- 3.57076 3.58371 3.65777 3.80951 3.86031 Alpha virt. eigenvalues -- 3.86795 4.01876 4.12384 4.14143 4.14367 Alpha virt. eigenvalues -- 4.17195 4.18468 4.20984 4.22659 4.22890 Alpha virt. eigenvalues -- 4.26828 4.30333 4.33016 4.34768 4.38984 Alpha virt. eigenvalues -- 4.41322 4.46153 4.48197 4.50834 4.52035 Alpha virt. eigenvalues -- 4.53478 4.55471 4.61358 4.72426 4.73078 Alpha virt. eigenvalues -- 4.76538 4.84035 4.94902 5.00076 5.35265 Alpha virt. eigenvalues -- 5.77815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.346725 -0.000067 0.000000 -0.000365 -0.000022 -0.000002 2 F -0.000067 9.156676 0.000000 0.000018 -0.000066 -0.000001 3 F 0.000000 0.000000 9.137100 0.000000 -0.000000 -0.000000 4 O -0.000365 0.000018 0.000000 8.268823 -0.002253 0.002499 5 N -0.000022 -0.000066 -0.000000 -0.002253 6.753124 0.271271 6 N -0.000002 -0.000001 -0.000000 0.002499 0.271271 6.825870 7 N -0.000000 -0.000000 0.000000 -0.000067 -0.082590 -0.066550 8 N -0.078106 -0.000000 0.000000 -0.011639 -0.000014 -0.000028 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000335 -0.119722 0.457047 11 C -0.000000 0.000020 -0.000001 0.000835 0.365135 -0.105619 12 C 0.000808 -0.005451 0.000000 -0.055881 0.238483 -0.050953 13 C 0.001789 0.001181 -0.000034 0.220494 -0.054096 -0.001889 14 C -0.060685 -0.007019 0.000000 -0.049513 0.003769 -0.000007 15 C 0.001080 -0.000074 -0.000000 -0.004905 -0.000089 0.000000 16 C 0.289419 0.000249 -0.000000 -0.007738 0.000017 -0.000042 17 C 0.305761 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086884 0.000000 -0.000000 0.000412 0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002393 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000255 -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 0.000048 -0.000000 -0.000000 -0.000081 -0.000000 0.000005 26 C -0.000237 -0.055589 0.003242 -0.050409 -0.002878 0.000023 27 C 0.000003 0.002999 -0.033284 -0.007575 0.000381 0.000045 28 C 0.000000 -0.000077 0.258572 0.000542 -0.000021 0.000001 29 C 0.000000 0.002986 -0.038995 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040260 0.003175 -0.000069 0.000002 0.000000 31 C -0.000014 0.250862 0.000140 0.002246 -0.000799 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005113 -0.047897 33 H -0.000000 -0.000044 -0.000001 0.000026 -0.046020 0.002935 34 H 0.000735 0.000002 0.000000 0.282266 -0.000776 0.002711 35 H -0.004841 0.014310 -0.000000 0.003429 -0.000035 -0.000002 36 H -0.030070 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000030 -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 0.000135 0.000000 -0.000006 41 H 0.000000 -0.000016 -0.000786 0.011662 -0.000062 0.000020 42 H -0.000000 -0.000020 -0.000885 0.000000 0.000000 0.000000 43 H 0.000000 -0.000153 -0.000020 0.000000 -0.000000 0.000000 44 H 0.000144 0.012210 -0.000000 0.003273 -0.033411 0.002835 45 H -0.001762 0.000136 -0.000000 -0.002445 -0.033442 0.004230 46 H 0.000111 -0.000006 0.000000 0.011272 -0.000002 -0.000000 47 H 0.001313 -0.000002 0.000000 0.000178 0.000001 -0.000000 48 H -0.000227 0.000072 -0.000000 0.000067 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.078106 -0.000000 -0.000000 -0.000000 0.000808 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005451 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000067 -0.011639 0.000000 0.000335 0.000835 -0.055881 5 N -0.082590 -0.000014 -0.000000 -0.119722 0.365135 0.238483 6 N -0.066550 -0.000028 -0.000000 0.457047 -0.105619 -0.050953 7 N 6.765979 0.000000 0.000000 0.447134 0.505603 0.005977 8 N 0.000000 6.996325 -0.000000 0.000000 -0.000003 -0.005061 9 N 0.000000 -0.000000 6.723791 -0.000000 -0.000000 0.000000 10 C 0.447134 0.000000 -0.000000 4.730967 -0.129288 0.009148 11 C 0.505603 -0.000003 -0.000000 -0.129288 4.735337 -0.035287 12 C 0.005977 -0.005061 0.000000 0.009148 -0.035287 5.063934 13 C 0.000031 -0.001603 -0.000000 0.000234 -0.004298 0.330624 14 C -0.000000 -0.061063 0.000000 0.000006 0.000116 -0.071662 15 C 0.000000 -0.003534 -0.000000 -0.000000 -0.000001 0.004878 16 C -0.000000 0.400377 0.000000 0.000001 -0.000010 -0.006572 17 C 0.000000 -0.110482 -0.000000 0.000000 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-0.000043 -0.000019 35 H 0.000003 0.000063 0.000309 0.004855 -0.003346 -0.003793 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 -0.000017 42 H -0.004210 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.505467 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.543566 -0.022737 -0.000014 -0.000001 -0.000003 45 H -0.000000 -0.022737 0.538499 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000003 0.543793 -0.027134 -0.026494 47 H 0.000000 -0.000001 -0.000003 -0.027134 0.557933 -0.026782 48 H -0.000001 -0.000003 -0.000003 -0.026494 -0.026782 0.557511 Mulliken charges: 1 1 S 0.312691 2 F -0.332877 3 F -0.328225 4 O -0.615601 5 N -0.261013 6 N -0.296478 7 N -0.506366 8 N -0.536822 9 N -0.503947 10 C 0.193177 11 C 0.263835 12 C -0.109757 13 C 0.314569 14 C -0.141698 15 C -0.370480 16 C 0.071643 17 C -0.413595 18 C 0.309033 19 C 0.266219 20 C 0.072473 21 C -0.158454 22 C -0.135109 23 C 0.064939 24 C -0.131220 25 C -0.143775 26 C -0.050559 27 C -0.211338 28 C 0.424704 29 C -0.212482 30 C -0.203984 31 C 0.363457 32 H 0.162259 33 H 0.169742 34 H 0.360624 35 H 0.143364 36 H 0.199238 37 H 0.144705 38 H 0.177677 39 H 0.179387 40 H 0.161660 41 H 0.193116 42 H 0.177553 43 H 0.178717 44 H 0.163849 45 H 0.163414 46 H 0.151148 47 H 0.140650 48 H 0.139937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312691 2 F -0.332877 3 F -0.328225 4 O -0.254978 5 N -0.261013 6 N -0.296478 7 N -0.506366 8 N -0.536822 9 N -0.503947 10 C 0.355435 11 C 0.433577 12 C 0.217507 13 C 0.314569 14 C 0.001666 15 C 0.061256 16 C 0.071643 17 C -0.214357 18 C 0.309033 19 C 0.266219 20 C 0.072473 21 C -0.013749 22 C 0.042568 23 C 0.064939 24 C 0.048167 25 C 0.017884 26 C -0.050559 27 C -0.018222 28 C 0.424704 29 C -0.034928 30 C -0.025267 31 C 0.363457 Electronic spatial extent (au): = 99959.5555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2812 Y= 0.8138 Z= -2.9980 Tot= 9.7873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.0815 YY= -188.6638 ZZ= -230.5891 XY= -74.9279 XZ= -72.4335 YZ= -6.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3633 YY= 16.7810 ZZ= -25.1443 XY= -74.9279 XZ= -72.4335 YZ= -6.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -268.6446 YYY= -4943.8951 ZZZ= -3869.7507 XYY= -790.9703 XXY= -1647.2047 XXZ= -1180.2971 XZZ= -847.1333 YZZ= -1567.5275 YYZ= -1159.7515 XYZ= -435.1602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4007.4835 YYYY= -90682.1475 ZZZZ= -58562.7111 XXXY= -1997.2115 XXXZ= -2557.0673 YYYX= -9491.5086 YYYZ= -26156.8575 ZZZX= -10950.6409 ZZZY= -24048.8407 XXYY= -15804.4280 XXZZ= -10549.9540 YYZZ= -21583.9055 XXYZ= -8248.8190 YYXZ= -3878.1393 ZZXY= -4452.3783 N-N= 3.125193200368D+03 E-N=-1.045270036180D+04 KE= 1.783701243955D+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 0.000475832 -0.000291163 0.000321748 2 9 0.000575461 -0.000183055 -0.000267679 3 9 0.001529557 -0.000404786 -0.000861007 4 8 0.001558118 0.000063933 0.000376565 5 7 0.000462283 0.000913992 -0.001068777 6 7 0.000395275 0.000885029 -0.000727002 7 7 0.001303415 0.000042992 0.000516894 8 7 0.000908491 0.000013614 -0.000434482 9 7 0.000409679 -0.000213481 0.000357009 10 6 0.001594632 -0.000042202 0.000999688 11 6 -0.002798081 -0.001297614 -0.000073035 12 6 -0.001457591 -0.000401151 -0.000022015 13 6 -0.001051382 0.000260417 -0.000477836 14 6 -0.000052104 0.000259528 0.000043999 15 6 0.000064997 0.000095288 -0.000095018 16 6 -0.000760289 0.000212110 0.000206521 17 6 -0.000118118 -0.000014181 0.000054611 18 6 -0.000292606 0.000171758 -0.000052592 19 6 -0.000775958 0.000443922 -0.000747338 20 6 -0.000133272 0.000011309 -0.000104108 21 6 -0.000554072 0.000198781 0.000456554 22 6 -0.000148508 -0.000100555 0.000809824 23 6 -0.000131213 0.000062972 -0.000076476 24 6 0.000918297 -0.000254864 -0.000384180 25 6 0.000231171 -0.000023124 -0.000180834 26 6 -0.000131805 0.000127084 0.000258113 27 6 0.000305139 0.000114774 -0.000191291 28 6 -0.001897510 0.000464512 0.001123933 29 6 0.000272041 -0.000046720 -0.000217061 30 6 -0.000147965 0.000035410 0.000031078 31 6 -0.000354993 0.000136336 0.000093439 32 1 0.000150255 0.000008510 0.000084801 33 1 -0.000037934 -0.000043635 0.000277191 34 1 -0.000660769 -0.000758024 0.000334639 35 1 0.000233574 -0.000218450 0.000073076 36 1 -0.000151316 0.000106490 -0.000019281 37 1 0.000229213 -0.000209406 0.000051013 38 1 -0.000237814 0.000111330 -0.000127315 39 1 -0.000099327 0.000052635 -0.000216223 40 1 0.000230530 -0.000116089 0.000071584 41 1 -0.000001518 -0.000102787 -0.000235693 42 1 -0.000178526 0.000058382 0.000015286 43 1 0.000154436 -0.000023988 -0.000097768 44 1 0.000357449 -0.000175156 0.000281640 45 1 -0.000194925 0.000107583 -0.000190091 46 1 -0.000014504 -0.000203316 0.000032073 47 1 0.000119397 0.000185454 0.000020086 48 1 -0.000097143 -0.000020397 -0.000024265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798081 RMS 0.000546269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321087 RMS 0.000345120 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=-1.93726134D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03604445 RMS(Int)= 0.00028095 Iteration 2 RMS(Cart)= 0.00048404 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00019 0.00000 -0.00064 -0.00064 3.30029 R2 3.23871 -0.00043 0.00000 -0.00130 -0.00130 3.23741 R3 2.57217 -0.00065 0.00000 -0.00124 -0.00124 2.57093 R4 2.53766 0.00180 0.00000 0.00317 0.00317 2.54084 R5 2.65595 0.00123 0.00000 0.00275 0.00275 2.65870 R6 1.83638 0.00064 0.00000 0.00121 0.00121 1.83759 R7 2.56755 0.00092 0.00000 0.00155 0.00155 2.56910 R8 2.55514 -0.00145 0.00000 -0.00277 -0.00277 2.55237 R9 2.72712 0.00116 0.00000 0.00297 0.00297 2.73009 R10 2.50522 0.00009 0.00000 0.00018 0.00018 2.50539 R11 2.56785 0.00016 0.00000 0.00049 0.00049 2.56834 R12 2.49393 0.00232 0.00000 0.00382 0.00382 2.49774 R13 2.46688 0.00025 0.00000 0.00040 0.00040 2.46727 R14 2.60490 0.00029 0.00000 0.00062 0.00062 2.60552 R15 2.20826 0.00058 0.00000 0.00048 0.00048 2.20874 R16 2.04298 0.00017 0.00000 0.00048 0.00048 2.04347 R17 2.04577 -0.00019 0.00000 -0.00054 -0.00054 2.04523 R18 2.92980 0.00003 0.00000 0.00011 0.00011 2.92991 R19 2.06591 -0.00044 0.00000 -0.00128 -0.00128 2.06463 R20 2.06507 -0.00019 0.00000 -0.00056 -0.00056 2.06451 R21 2.95450 -0.00035 0.00000 -0.00132 -0.00132 2.95318 R22 2.87276 0.00039 0.00000 0.00130 0.00130 2.87405 R23 2.88876 -0.00001 0.00000 -0.00003 -0.00003 2.88873 R24 2.83457 -0.00005 0.00000 -0.00015 -0.00015 2.83442 R25 2.06894 -0.00032 0.00000 -0.00095 -0.00095 2.06800 R26 2.06403 0.00010 0.00000 0.00030 0.00030 2.06432 R27 2.06492 -0.00020 0.00000 -0.00057 -0.00057 2.06435 R28 2.06582 0.00002 0.00000 0.00005 0.00005 2.06587 R29 2.59845 0.00007 0.00000 0.00014 0.00014 2.59859 R30 2.04178 0.00004 0.00000 0.00012 0.00012 2.04190 R31 2.76611 -0.00009 0.00000 -0.00024 -0.00024 2.76588 R32 2.69325 -0.00058 0.00000 -0.00140 -0.00140 2.69185 R33 2.65173 0.00052 0.00000 0.00116 0.00116 2.65289 R34 2.65036 0.00062 0.00000 0.00138 0.00138 2.65174 R35 2.61437 -0.00014 0.00000 -0.00029 -0.00029 2.61408 R36 2.05268 -0.00025 0.00000 -0.00070 -0.00070 2.05198 R37 2.65268 0.00048 0.00000 0.00107 0.00107 2.65375 R38 2.05037 -0.00008 0.00000 -0.00023 -0.00023 2.05014 R39 2.65009 0.00041 0.00000 0.00091 0.00091 2.65100 R40 2.61732 -0.00019 0.00000 -0.00039 -0.00039 2.61693 R41 2.05041 -0.00003 0.00000 -0.00009 -0.00009 2.05032 R42 2.04970 -0.00003 0.00000 -0.00009 -0.00009 2.04960 R43 2.63728 0.00032 0.00000 0.00070 0.00070 2.63798 R44 2.63825 0.00006 0.00000 0.00014 0.00014 2.63839 R45 2.62122 -0.00009 0.00000 -0.00019 -0.00019 2.62103 R46 2.04584 -0.00003 0.00000 -0.00009 -0.00009 2.04575 R47 2.62163 -0.00012 0.00000 -0.00027 -0.00027 2.62136 R48 2.62815 -0.00010 0.00000 -0.00024 -0.00024 2.62792 R49 2.04820 -0.00001 0.00000 -0.00003 -0.00003 2.04817 R50 2.61789 0.00011 0.00000 0.00022 0.00022 2.61812 R51 2.04891 -0.00009 0.00000 -0.00027 -0.00027 2.04864 A1 1.55816 0.00018 0.00000 0.00054 0.00054 1.55869 A2 1.86458 -0.00050 0.00000 -0.00312 -0.00312 1.86146 A3 1.91419 -0.00032 0.00000 -0.00166 -0.00166 1.91253 A4 2.09560 0.00096 0.00000 0.00411 0.00411 2.09972 A5 2.26876 -0.00063 0.00000 -0.00226 -0.00226 2.26650 A6 1.77307 0.00126 0.00000 0.00473 0.00473 1.77780 A7 1.77867 0.00054 0.00000 0.00309 0.00309 1.78176 A8 1.95703 -0.00047 0.00000 -0.00168 -0.00168 1.95535 A9 2.02585 -0.00130 0.00000 -0.00540 -0.00540 2.02045 A10 2.11298 0.00065 0.00000 0.00269 0.00268 2.11566 A11 2.14433 0.00065 0.00000 0.00272 0.00271 2.14705 A12 1.93289 -0.00018 0.00000 -0.00074 -0.00074 1.93215 A13 2.14041 -0.00005 0.00000 -0.00051 -0.00051 2.13990 A14 2.20986 0.00023 0.00000 0.00123 0.00123 2.21109 A15 1.95561 -0.00029 0.00000 -0.00109 -0.00109 1.95452 A16 1.90850 -0.00016 0.00000 -0.00261 -0.00261 1.90589 A17 1.85688 0.00033 0.00000 0.00351 0.00351 1.86038 A18 1.92833 0.00027 0.00000 0.00099 0.00098 1.92931 A19 1.91797 -0.00000 0.00000 0.00075 0.00075 1.91872 A20 1.89435 -0.00015 0.00000 -0.00151 -0.00151 1.89284 A21 1.91935 -0.00000 0.00000 -0.00132 -0.00132 1.91802 A22 1.92651 -0.00022 0.00000 -0.00253 -0.00254 1.92397 A23 1.86132 0.00023 0.00000 0.00371 0.00371 1.86503 A24 1.91467 -0.00013 0.00000 -0.00235 -0.00235 1.91232 A25 1.90861 -0.00007 0.00000 0.00041 0.00041 1.90902 A26 1.93274 0.00021 0.00000 0.00224 0.00224 1.93499 A27 1.93456 0.00023 0.00000 0.00074 0.00073 1.93529 A28 1.93186 -0.00051 0.00000 -0.00376 -0.00376 1.92810 A29 1.88346 0.00013 0.00000 0.00153 0.00154 1.88500 A30 1.92304 0.00020 0.00000 0.00051 0.00051 1.92355 A31 1.90527 -0.00018 0.00000 -0.00017 -0.00017 1.90509 A32 1.88435 0.00013 0.00000 0.00123 0.00123 1.88558 A33 1.92032 0.00021 0.00000 0.00166 0.00166 1.92198 A34 1.93721 -0.00022 0.00000 -0.00192 -0.00192 1.93529 A35 1.93096 0.00005 0.00000 0.00052 0.00051 1.93147 A36 1.89614 -0.00004 0.00000 -0.00064 -0.00064 1.89551 A37 1.88885 -0.00001 0.00000 0.00103 0.00103 1.88988 A38 1.88918 0.00001 0.00000 -0.00064 -0.00064 1.88854 A39 1.98562 0.00015 0.00000 0.00063 0.00063 1.98625 A40 2.12811 0.00048 0.00000 0.00191 0.00191 2.13002 A41 2.16943 -0.00063 0.00000 -0.00252 -0.00252 2.16691 A42 1.93292 -0.00015 0.00000 -0.00074 -0.00074 1.93218 A43 2.10565 -0.00010 0.00000 -0.00072 -0.00072 2.10492 A44 2.24442 0.00025 0.00000 0.00149 0.00149 2.24592 A45 1.99102 0.00029 0.00000 0.00126 0.00126 1.99228 A46 2.08855 -0.00009 0.00000 -0.00041 -0.00041 2.08813 A47 2.20357 -0.00020 0.00000 -0.00084 -0.00084 2.20273 A48 2.11664 -0.00022 0.00000 -0.00091 -0.00091 2.11573 A49 2.09737 -0.00007 0.00000 -0.00031 -0.00031 2.09706 A50 2.06917 0.00029 0.00000 0.00122 0.00122 2.07039 A51 2.11220 -0.00017 0.00000 -0.00068 -0.00068 2.11151 A52 2.09378 0.00026 0.00000 0.00145 0.00145 2.09523 A53 2.07712 -0.00009 0.00000 -0.00075 -0.00075 2.07637 A54 2.09435 -0.00031 0.00000 -0.00130 -0.00130 2.09305 A55 2.10291 -0.00013 0.00000 -0.00114 -0.00114 2.10177 A56 2.08591 0.00044 0.00000 0.00245 0.00245 2.08835 A57 2.09742 -0.00027 0.00000 -0.00111 -0.00111 2.09631 A58 2.10126 -0.00039 0.00000 -0.00161 -0.00161 2.09964 A59 2.08450 0.00066 0.00000 0.00272 0.00272 2.08723 A60 2.09621 -0.00046 0.00000 -0.00200 -0.00200 2.09421 A61 2.08583 0.00047 0.00000 0.00253 0.00253 2.08837 A62 2.10114 -0.00002 0.00000 -0.00053 -0.00053 2.10060 A63 2.10991 -0.00001 0.00000 0.00004 0.00004 2.10996 A64 2.07752 0.00028 0.00000 0.00167 0.00167 2.07920 A65 2.09573 -0.00027 0.00000 -0.00172 -0.00172 2.09401 A66 2.10249 0.00040 0.00000 0.00157 0.00157 2.10406 A67 2.13634 -0.00006 0.00000 -0.00024 -0.00024 2.13610 A68 2.04355 -0.00034 0.00000 -0.00124 -0.00124 2.04231 A69 2.09396 0.00000 0.00000 0.00006 0.00006 2.09401 A70 2.08620 0.00020 0.00000 0.00123 0.00123 2.08742 A71 2.10293 -0.00020 0.00000 -0.00123 -0.00124 2.10169 A72 2.07306 -0.00030 0.00000 -0.00117 -0.00117 2.07189 A73 2.07489 0.00003 0.00000 0.00013 0.00013 2.07502 A74 2.13524 0.00027 0.00000 0.00103 0.00103 2.13627 A75 2.06458 -0.00018 0.00000 -0.00087 -0.00087 2.06371 A76 2.09634 0.00028 0.00000 0.00162 0.00162 2.09796 A77 2.12226 -0.00010 0.00000 -0.00075 -0.00075 2.12151 A78 2.08080 0.00002 0.00000 0.00008 0.00008 2.08088 A79 2.12232 -0.00017 0.00000 -0.00105 -0.00105 2.12127 A80 2.08005 0.00015 0.00000 0.00097 0.00097 2.08103 A81 2.08290 -0.00023 0.00000 -0.00096 -0.00096 2.08194 A82 2.05196 0.00001 0.00000 0.00002 0.00002 2.05198 A83 2.14824 0.00022 0.00000 0.00094 0.00094 2.14918 A84 3.13954 0.00004 0.00000 0.00216 0.00216 3.14170 A85 3.14417 -0.00005 0.00000 -0.00304 -0.00304 3.14113 D1 -0.00096 -0.00001 0.00000 -0.00085 -0.00085 -0.00181 D2 3.13321 0.00003 0.00000 0.00262 0.00263 3.13583 D3 0.00506 0.00000 0.00000 0.00029 0.00029 0.00535 D4 -3.11719 -0.00003 0.00000 -0.00101 -0.00101 -3.11820 D5 1.12709 0.00035 0.00000 0.02614 0.02614 1.15323 D6 -0.98783 0.00066 0.00000 0.03158 0.03157 -0.95626 D7 -3.08841 0.00039 0.00000 0.02805 0.02805 -3.06035 D8 0.01234 -0.00001 0.00000 -0.00106 -0.00106 0.01129 D9 3.06072 -0.00003 0.00000 0.00076 0.00076 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0.00000 -0.00093 -0.00093 0.00663 D29 3.13945 -0.00001 0.00000 -0.00080 -0.00080 3.13865 D30 0.90846 0.00045 0.00000 0.04765 0.04765 0.95611 D31 3.03046 0.00009 0.00000 0.04214 0.04214 3.07260 D32 -1.12987 0.00021 0.00000 0.04369 0.04369 -1.08618 D33 3.04129 0.00024 0.00000 0.04424 0.04424 3.08552 D34 -1.11990 -0.00012 0.00000 0.03873 0.03873 -1.08117 D35 1.00296 0.00001 0.00000 0.04027 0.04027 1.04323 D36 -1.15199 0.00022 0.00000 0.04347 0.04347 -1.10852 D37 0.97001 -0.00014 0.00000 0.03796 0.03796 1.00797 D38 3.09286 -0.00001 0.00000 0.03950 0.03950 3.13237 D39 -1.00583 -0.00022 0.00000 -0.01407 -0.01407 -1.01990 D40 1.13346 -0.00016 0.00000 -0.01552 -0.01552 1.11794 D41 -3.09126 -0.00022 0.00000 -0.01524 -0.01524 -3.10650 D42 -3.12353 0.00001 0.00000 -0.00926 -0.00927 -3.13280 D43 -0.98424 0.00007 0.00000 -0.01071 -0.01072 -0.99495 D44 1.07422 0.00002 0.00000 -0.01044 -0.01044 1.06378 D45 1.05134 0.00006 0.00000 -0.00968 -0.00968 1.04166 D46 -3.09256 0.00011 0.00000 -0.01113 -0.01113 -3.10369 D47 -1.03410 0.00006 0.00000 -0.01085 -0.01085 -1.04495 D48 -0.04534 0.00003 0.00000 0.01134 0.01134 -0.03400 D49 3.14061 0.00000 0.00000 0.00890 0.00890 -3.13367 D50 2.02936 0.00012 0.00000 0.01210 0.01210 2.04146 D51 -1.06787 0.00009 0.00000 0.00965 0.00965 -1.05821 D52 -2.14191 0.00004 0.00000 0.01087 0.01087 -2.13104 D53 1.04405 0.00001 0.00000 0.00843 0.00842 1.05247 D54 1.00940 -0.00010 0.00000 0.00245 0.00245 1.01185 D55 3.10872 -0.00015 0.00000 0.00151 0.00151 3.11023 D56 -1.07684 -0.00025 0.00000 -0.00022 -0.00022 -1.07706 D57 -1.13500 0.00026 0.00000 0.00638 0.00638 -1.12863 D58 0.96432 0.00020 0.00000 0.00543 0.00543 0.96975 D59 3.06194 0.00010 0.00000 0.00370 0.00370 3.06564 D60 3.08170 0.00009 0.00000 0.00468 0.00468 3.08638 D61 -1.10216 0.00004 0.00000 0.00374 0.00374 -1.09843 D62 0.99546 -0.00006 0.00000 0.00201 0.00200 0.99746 D63 2.32850 -0.00000 0.00000 0.00663 0.00663 2.33513 D64 -0.82132 0.00005 0.00000 0.01049 0.01049 -0.81083 D65 -1.80870 0.00007 0.00000 0.00535 0.00535 -1.80336 D66 1.32466 0.00012 0.00000 0.00921 0.00921 1.33387 D67 0.27058 0.00005 0.00000 0.00617 0.00617 0.27675 D68 -2.87924 0.00010 0.00000 0.01003 0.01003 -2.86921 D69 -0.00817 0.00000 0.00000 0.00027 0.00027 -0.00790 D70 -3.13931 0.00001 0.00000 0.00013 0.00013 -3.13918 D71 3.11213 0.00003 0.00000 0.00168 0.00168 3.11381 D72 -0.01901 0.00003 0.00000 0.00154 0.00154 -0.01748 D73 2.98821 0.00005 0.00000 0.00395 0.00395 2.99215 D74 -0.15642 0.00005 0.00000 0.00408 0.00408 -0.15234 D75 -0.16436 0.00005 0.00000 0.00410 0.00410 -0.16026 D76 2.97419 0.00005 0.00000 0.00424 0.00424 2.97843 D77 3.13187 0.00001 0.00000 0.00059 0.00059 3.13247 D78 -0.02384 0.00005 0.00000 0.00219 0.00219 -0.02165 D79 -0.00673 0.00001 0.00000 0.00046 0.00046 -0.00627 D80 3.12074 0.00004 0.00000 0.00206 0.00206 3.12280 D81 -3.13348 -0.00001 0.00000 -0.00054 -0.00054 -3.13402 D82 0.00167 -0.00001 0.00000 -0.00059 -0.00059 0.00108 D83 0.00516 -0.00001 0.00000 -0.00042 -0.00042 0.00475 D84 3.14031 -0.00001 0.00000 -0.00047 -0.00047 3.13985 D85 0.00322 -0.00000 0.00000 -0.00010 -0.00010 0.00312 D86 3.13861 0.00001 0.00000 0.00040 0.00040 3.13901 D87 -3.12439 -0.00004 0.00000 -0.00169 -0.00169 -3.12608 D88 0.01101 -0.00003 0.00000 -0.00120 -0.00120 0.00981 D89 -3.14107 -0.00001 0.00000 -0.00034 -0.00034 -3.14141 D90 0.00195 -0.00001 0.00000 -0.00032 -0.00032 0.00163 D91 0.00666 -0.00002 0.00000 -0.00082 -0.00082 0.00584 D92 -3.13351 -0.00002 0.00000 -0.00080 -0.00080 -3.13431 D93 3.13953 0.00001 0.00000 0.00039 0.00039 3.13992 D94 -0.00078 0.00002 0.00000 0.00089 0.00089 0.00011 D95 -0.00349 0.00001 0.00000 0.00037 0.00037 -0.00312 D96 3.13939 0.00002 0.00000 0.00087 0.00087 3.14026 D97 -0.00011 -0.00000 0.00000 0.00001 0.00001 -0.00011 D98 -3.13520 0.00000 0.00000 0.00004 0.00004 -3.13515 D99 3.14018 -0.00001 0.00000 -0.00050 -0.00050 3.13968 D100 0.00510 -0.00001 0.00000 -0.00046 -0.00046 0.00464 D101 -3.09966 -0.00004 0.00000 -0.00235 -0.00235 -3.10201 D102 0.02650 0.00004 0.00000 0.00151 0.00151 0.02801 D103 -0.00013 -0.00001 0.00000 -0.00001 -0.00002 -0.00015 D104 3.12603 0.00008 0.00000 0.00384 0.00384 3.12987 D105 -0.02954 0.00005 0.00000 0.00264 0.00264 -0.02690 D106 3.09761 0.00005 0.00000 0.00221 0.00221 3.09982 D107 -3.12819 0.00001 0.00000 0.00021 0.00021 -3.12798 D108 -0.00103 0.00000 0.00000 -0.00022 -0.00022 -0.00125 D109 3.14122 -0.00001 0.00000 -0.00049 -0.00049 3.14073 D110 0.00148 0.00001 0.00000 0.00021 0.00021 0.00169 D111 0.01521 -0.00010 0.00000 -0.00440 -0.00440 0.01081 D112 -3.12453 -0.00008 0.00000 -0.00371 -0.00370 -3.12823 D113 -3.14138 0.00001 0.00000 0.00053 0.00053 -3.14085 D114 -0.00175 0.00002 0.00000 0.00100 0.00100 -0.00075 D115 -0.00164 -0.00000 0.00000 -0.00017 -0.00017 -0.00181 D116 3.13799 0.00001 0.00000 0.00030 0.00030 3.13829 D117 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00040 D118 3.14050 -0.00001 0.00000 -0.00021 -0.00021 3.14029 D119 -3.13913 -0.00001 0.00000 -0.00054 -0.00054 -3.13967 D120 0.00091 -0.00002 0.00000 -0.00069 -0.00069 0.00022 D121 3.12827 -0.00000 0.00000 -0.00017 -0.00017 3.12810 D122 0.00087 0.00000 0.00000 0.00026 0.00026 0.00113 D123 -0.01181 -0.00000 0.00000 -0.00002 -0.00002 -0.01183 D124 -3.13921 0.00001 0.00000 0.00041 0.00041 -3.13879 Item Value Threshold Converged? Maximum Force 0.002321 0.000002 NO RMS Force 0.000345 0.000001 NO Maximum Displacement 0.185535 0.000006 NO RMS Displacement 0.036101 0.000004 NO Predicted change in Energy=-9.894544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.958702 7.983853 6.688893 2 9 0 -2.021506 10.817662 2.884212 3 9 0 2.345879 9.525459 -0.069021 4 8 0 1.093392 8.378068 4.411985 5 7 0 1.134490 11.151459 5.054296 6 7 0 2.182697 10.874454 5.874536 7 7 0 2.734509 12.503592 4.387015 8 7 0 -0.478088 7.348498 6.493512 9 7 0 3.714800 4.232287 12.059736 10 6 0 3.106031 11.715817 5.430350 11 6 0 1.489602 12.113315 4.175091 12 6 0 -0.078941 10.371385 5.133251 13 6 0 -0.052408 9.157525 4.169035 14 6 0 -1.342762 8.299610 4.371948 15 6 0 -1.341705 7.085657 3.442922 16 6 0 -1.460191 7.858593 5.800739 17 6 0 -2.181746 7.302234 8.055154 18 6 0 -0.862763 7.029024 7.778425 19 6 0 2.935325 4.710810 11.332029 20 6 0 0.110218 6.441003 8.700262 21 6 0 -0.189186 6.267092 10.060740 22 6 0 0.730204 5.700940 10.925461 23 6 0 1.985651 5.294470 10.445141 24 6 0 2.297871 5.468611 9.088607 25 6 0 1.369034 6.034910 8.231697 26 6 0 0.047952 9.654208 2.735047 27 6 0 1.161088 9.342622 1.952393 28 6 0 1.262344 9.840843 0.661943 29 6 0 0.288684 10.653922 0.100590 30 6 0 -0.825866 10.972337 0.868867 31 6 0 -0.924960 10.471859 2.156954 32 1 0 4.085572 11.764479 5.885828 33 1 0 0.812573 12.492709 3.420744 34 1 0 0.990368 8.001142 5.302431 35 1 0 -2.207338 8.928918 4.139454 36 1 0 -2.730651 7.125679 8.968977 37 1 0 -1.149710 6.589169 10.451580 38 1 0 0.490190 5.572995 11.975700 39 1 0 3.268000 5.156090 8.716628 40 1 0 1.608384 6.163970 7.181734 41 1 0 1.946233 8.720587 2.362956 42 1 0 0.405649 11.026111 -0.910603 43 1 0 -1.618196 11.604266 0.483977 44 1 0 -0.934619 11.015006 4.915887 45 1 0 -0.160425 10.024913 6.166136 46 1 0 -0.454090 6.475036 3.623486 47 1 0 -2.228294 6.468912 3.607050 48 1 0 -1.333950 7.400909 2.396183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835742 0.000000 3 F 8.728376 5.428207 0.000000 4 O 4.664674 4.241262 4.792145 0.000000 5 N 5.427693 3.844606 5.509965 2.847095 0.000000 6 N 5.954219 5.159514 6.096908 3.091534 1.359509 7 N 7.624915 5.265022 5.373692 4.440026 2.198542 8 N 2.568130 5.238729 7.468654 2.803983 4.374273 9 N 9.351782 12.667384 13.304074 9.085559 10.178857 10 C 7.231353 5.794924 5.968131 4.028443 2.084920 11 C 6.569556 3.958909 5.044075 3.763664 1.350657 12 C 4.051340 3.005145 5.801636 2.422375 1.444702 13 C 4.021658 2.878224 4.883470 1.406924 2.483583 14 C 2.842394 3.002438 5.901778 2.437746 3.838673 15 C 3.736010 3.834338 5.646650 2.922175 5.025814 16 C 1.746437 4.192528 7.191571 2.952842 4.258228 17 C 1.713165 6.254802 9.562654 5.015639 5.900771 18 C 2.547889 6.296807 8.837985 4.120604 5.329574 19 C 8.186029 11.542505 12.390006 8.045403 9.172507 20 C 3.980485 7.584578 9.560982 4.807096 6.044054 21 C 4.689013 8.692965 10.938719 6.165197 7.118542 22 C 6.063681 9.920405 11.752276 7.051545 8.021358 23 C 6.766743 10.184823 11.339253 6.834009 8.005624 24 C 6.302113 9.260879 10.016111 5.637952 7.065683 25 C 4.990783 7.935116 9.057598 4.489606 6.027434 26 C 5.240511 2.378767 3.627650 2.352361 2.966688 27 C 6.422878 3.629454 2.350165 2.642828 3.590877 28 C 7.588793 4.083666 1.344553 4.028781 4.585502 29 C 7.815403 3.621097 2.352498 4.941174 5.049964 30 C 6.881332 2.348424 3.610133 4.792439 4.625245 31 C 5.555605 1.360477 4.068050 3.680064 3.619085 32 H 8.034914 6.870413 6.595451 4.753224 3.126680 33 H 6.725556 3.335514 4.830534 4.241661 2.138008 34 H 4.185418 4.780372 5.745734 0.972410 3.163359 35 H 2.820875 2.275416 6.228877 3.357459 4.116362 36 H 2.446886 7.152481 10.640278 6.079306 6.816960 37 H 4.401750 8.712361 11.468391 6.686432 7.427161 38 H 6.757027 10.792140 12.811747 8.089627 8.912923 39 H 7.133005 9.697904 9.855421 5.800001 7.342274 40 H 4.940965 7.300798 8.026019 3.583149 5.442942 41 H 6.581405 4.518007 2.592692 2.245702 3.716366 42 H 8.850228 4.509452 2.593205 5.984570 6.010569 43 H 7.307895 2.557838 4.510115 5.761103 5.354449 44 H 4.053190 2.312568 6.150588 3.364549 2.078217 45 H 3.502792 3.855269 6.738560 2.713153 2.045017 46 H 4.236311 4.675652 5.547930 2.576424 5.141958 47 H 3.510883 4.413262 6.616574 3.914894 5.943827 48 H 4.626770 3.519248 4.912443 3.303072 5.217795 6 7 8 9 10 6 N 0.000000 7 N 2.274050 0.000000 8 N 4.460412 6.429083 0.000000 9 N 9.204478 11.324580 7.633737 0.000000 10 C 1.325798 1.359105 5.748887 10.016116 0.000000 11 C 2.214333 1.321749 5.652465 11.367926 2.084832 12 C 2.432609 3.608140 3.338784 10.002860 3.469843 13 C 3.294279 4.360113 2.976067 10.035586 4.255763 14 C 4.616974 5.856434 2.480586 10.061021 5.708103 15 C 5.717441 6.845498 3.181355 10.390354 6.720908 16 C 4.729851 6.416396 1.305625 8.894137 5.988802 17 C 6.046835 8.042321 2.311562 7.760832 7.370882 18 C 5.261838 7.376511 1.378781 6.863341 6.575014 19 C 8.266872 10.440354 6.482286 1.168813 9.161281 20 C 5.651140 7.889612 2.457518 5.399769 6.891363 21 C 6.661675 8.923736 3.738719 4.835031 7.873219 22 C 7.374742 9.645962 4.880224 3.514447 8.486433 23 C 7.215642 9.446329 5.089639 2.593281 8.224177 24 C 6.290203 8.472696 4.239628 3.516219 7.284473 25 C 5.444211 7.647872 2.856337 4.837970 6.567907 26 C 3.987797 4.250362 4.440617 11.392666 4.568013 27 C 4.332828 4.288912 5.223523 11.610140 4.638000 28 C 5.393193 4.809747 6.576328 12.937548 5.445403 29 C 6.080656 5.270368 7.237626 13.999888 6.121389 30 C 5.841040 5.234346 6.699984 13.830455 6.067924 31 C 4.862101 4.742659 5.362911 12.590660 5.339610 32 H 2.100764 2.148977 6.379434 9.746206 1.081355 33 H 3.243006 2.151194 6.129488 12.299987 3.146749 34 H 3.163048 4.914476 2.000245 8.202924 4.276822 35 H 5.105686 6.104214 3.321088 10.948102 6.137191 36 H 6.911574 8.932205 3.354343 7.711573 8.225455 37 H 7.100558 9.319147 4.085824 5.639550 8.343057 38 H 8.257980 10.519423 5.843317 3.493232 9.349785 39 H 6.477272 8.544937 4.876687 3.497058 7.338656 40 H 4.922120 7.019218 2.496021 5.653609 6.011099 41 H 4.126288 4.362261 4.982114 10.830523 4.441334 42 H 7.015627 5.972546 8.314250 15.011204 6.926431 43 H 6.636078 5.915110 7.451571 14.723625 6.840860 44 H 3.264417 3.994758 4.017537 10.892977 4.133118 45 H 2.509376 4.205920 2.715011 9.127234 3.751036 46 H 5.601317 6.862480 3.000093 9.673670 6.588248 47 H 6.633787 7.852077 3.488345 10.572169 7.701263 48 H 6.044109 6.822986 4.186090 11.354044 6.894783 11 12 13 14 15 11 C 0.000000 12 C 2.532334 0.000000 13 C 3.333846 1.550443 0.000000 14 C 4.754512 2.543438 1.562755 0.000000 15 C 5.816331 3.904842 2.546009 1.528651 0.000000 16 C 5.426478 2.944065 2.516254 1.499910 2.484103 17 C 7.188894 4.730645 4.803968 3.907002 4.693108 18 C 6.660904 4.333901 4.267890 3.667270 4.362245 19 C 10.397545 8.919235 8.944736 8.923242 9.282828 20 C 7.386136 5.311050 5.285637 4.929490 5.492111 21 C 8.463895 6.413854 6.563954 6.150140 6.767116 22 C 9.341453 7.484482 7.629532 7.348388 7.886611 23 C 9.276651 7.632417 7.646332 7.549363 7.956804 24 C 8.303495 6.732850 6.582863 6.596638 6.909060 25 C 7.308734 5.522863 5.317559 5.232625 5.602190 26 C 3.193632 2.506357 1.520884 2.539383 3.004944 27 C 3.567218 3.565653 2.533838 3.634747 3.685042 28 C 4.190224 4.698203 3.807255 4.788122 4.701698 29 C 4.491501 5.053974 4.348310 5.142850 5.153821 30 C 4.194560 4.370813 3.844852 4.436465 4.690216 31 C 3.549276 3.095833 2.556812 3.130402 3.646060 32 H 3.128477 4.455363 5.183288 6.615434 7.570634 33 H 1.082288 2.868361 3.525846 4.809609 5.820448 34 H 4.293029 2.605781 1.925926 2.529501 3.120008 35 H 4.879449 2.756523 2.167224 1.094338 2.152229 36 H 8.103604 5.681458 5.860105 4.943382 5.698075 37 H 8.767923 6.613345 6.875383 6.318607 7.028844 38 H 10.228592 8.376608 8.607397 8.283187 8.857329 39 H 8.496542 7.158345 6.907763 7.072276 7.265300 40 H 6.666988 4.974504 4.560259 4.600557 4.850902 41 H 3.873363 3.808018 2.728993 3.876952 3.827513 42 H 5.312368 6.098497 5.431773 6.196458 6.126467 43 H 4.851995 5.050252 4.692322 5.110081 5.408292 44 H 2.762591 1.092556 2.187766 2.799254 4.216056 45 H 3.323894 1.092490 2.180009 2.755667 4.177384 46 H 5.989357 4.195434 2.766716 2.163101 1.092393 47 H 6.782676 4.709384 3.504132 2.172715 1.092407 48 H 5.774403 4.229694 2.805540 2.170573 1.093209 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226285 1.375115 0.000000 19 C 7.734615 6.605892 5.694532 0.000000 20 C 3.589287 2.531992 1.463641 4.230957 0.000000 21 C 4.721858 3.010680 2.498641 3.714937 1.403848 22 C 5.976293 4.391157 3.768977 2.451165 2.425611 23 C 6.326060 5.206761 4.270073 1.424468 2.806492 24 C 5.535803 4.949461 3.760461 2.452254 2.425321 25 C 4.152094 3.774297 2.484881 3.717334 1.403240 26 C 3.859688 6.229516 5.758181 10.328708 6.775866 27 C 4.887045 7.251304 6.587211 10.610333 7.420071 28 C 6.144000 8.542006 7.941456 11.956874 8.803459 29 C 6.585145 8.978415 8.568247 12.979619 9.577834 30 C 5.866952 8.182346 7.955694 12.760526 9.096152 31 C 4.515838 6.812840 6.592261 11.501021 7.754629 32 H 6.783707 7.993553 7.105806 8.985456 7.215531 33 H 5.683737 7.575272 7.186654 11.298339 8.061623 34 H 2.504769 4.257730 3.241858 7.138991 3.841087 35 H 2.112746 4.240220 4.319675 9.796559 5.688740 36 H 3.491270 1.080528 2.217153 6.596885 2.934540 37 H 4.830958 2.704887 2.724256 4.581587 2.162519 38 H 6.867175 5.049771 4.644095 2.671397 3.409738 39 H 6.177517 5.894337 4.631555 2.673812 3.409231 40 H 3.767631 4.052603 2.685316 4.593190 2.151087 41 H 4.915802 7.173079 6.330809 9.874254 6.980609 42 H 7.652231 10.047222 9.648045 14.005868 10.652663 43 H 6.505612 8.726270 8.643638 13.635781 9.856675 44 H 3.319959 5.019462 4.907885 9.792151 6.027825 45 H 2.552616 3.881638 3.473918 8.031800 4.397664 46 H 2.768916 4.827912 4.211583 8.603619 5.108156 47 H 2.708037 4.525728 4.424790 9.456700 5.604482 48 H 3.437501 5.722975 5.415611 10.262197 6.538230 21 22 23 24 25 21 C 0.000000 22 C 1.383311 0.000000 23 C 2.413229 1.404305 0.000000 24 C 2.787125 2.426023 1.402851 0.000000 25 C 2.413992 2.788549 2.414085 1.384821 0.000000 26 C 8.074315 9.120125 9.066838 7.934046 6.712506 27 C 8.776526 9.693475 9.444269 8.199133 7.100271 28 C 10.159529 11.079791 10.812200 9.549733 8.473351 29 C 10.893908 11.912380 11.773410 10.569235 9.413678 30 C 10.345782 11.460544 11.482501 10.373662 9.132745 31 C 8.982831 10.118693 10.196620 9.136024 7.864567 32 H 8.119403 8.568717 8.188897 7.286400 6.760965 33 H 9.157040 10.122040 10.125855 9.147062 8.072056 34 H 5.199978 6.080878 5.896111 4.739030 3.548246 35 H 6.798521 8.068389 8.399528 7.534239 6.157286 36 H 2.896233 4.223178 5.270285 5.295868 4.305900 37 H 1.085862 2.132509 3.392165 3.872875 3.402816 38 H 2.147183 1.084886 2.157913 3.407918 3.873408 39 H 3.872091 3.408256 2.156693 1.084983 2.147918 40 H 3.395668 3.873123 3.398262 2.143614 1.084604 41 H 8.356765 9.160431 8.778471 7.478862 6.479825 42 H 11.973824 12.982881 12.817998 11.595280 10.460490 43 H 11.056305 12.222472 12.329884 11.270381 9.998421 44 H 7.040445 8.193040 8.474973 7.656571 6.411144 45 H 5.412022 6.491621 6.729979 5.945077 4.746146 46 H 6.446057 7.437783 7.340372 6.201107 4.975248 47 H 6.771174 7.931054 8.117644 7.178735 5.875073 48 H 7.832079 8.938636 8.957822 7.855727 6.574595 26 27 28 29 30 26 C 0.000000 27 C 1.395961 0.000000 28 C 2.409843 1.386990 0.000000 29 C 2.828028 2.431003 1.387166 0.000000 30 C 2.446150 2.788905 2.384055 1.390633 0.000000 31 C 1.396173 2.380886 2.723516 2.394726 1.385448 32 H 5.539228 5.467166 6.241792 7.008472 7.065382 33 H 3.018595 3.492931 3.853008 3.831320 3.392357 34 H 3.195659 3.612682 4.999261 5.881221 5.637659 35 H 2.754040 4.037410 4.996337 5.051553 4.096433 36 H 7.278460 8.324237 9.608483 10.010653 9.167157 37 H 8.388905 9.228080 10.593790 11.213126 10.542552 38 H 10.111456 10.729718 12.116594 12.917997 12.419606 39 H 8.147459 8.229277 9.531396 10.646060 10.591308 40 H 5.864277 6.135952 7.493119 8.487867 8.300498 41 H 2.147923 1.082562 2.148516 3.406399 3.871332 42 H 3.911628 3.406109 2.147484 1.083844 2.164725 43 H 3.412636 3.872428 3.382136 2.164794 1.084094 44 H 2.751959 3.996392 4.929640 4.981359 4.048706 45 H 3.457342 4.468506 5.688083 6.114589 5.422313 46 H 3.338938 3.691125 4.800578 5.515941 5.286952 47 H 4.010959 4.741731 5.676983 6.012051 5.453924 48 H 2.664927 3.192556 3.962526 4.299394 3.917389 31 32 33 34 35 31 C 0.000000 32 H 6.378150 0.000000 33 H 2.949579 4.161668 0.000000 34 H 4.434743 4.907480 4.873042 0.000000 35 H 2.820543 7.119758 4.726205 3.526841 0.000000 36 H 7.801352 8.802566 8.493665 5.296789 5.181682 37 H 9.161146 8.662454 9.388024 5.752159 6.814392 38 H 11.063873 9.399350 11.007890 7.118889 8.941232 39 H 9.426963 7.235514 9.375579 4.993863 8.072427 40 H 7.086900 6.259516 7.404817 2.699801 5.608935 41 H 3.369442 5.123737 4.078358 3.173609 4.522333 42 H 3.389340 7.763924 4.590976 6.934994 6.060445 43 H 2.135831 7.857393 3.914405 6.557790 4.568050 44 H 2.811905 5.167670 2.733449 3.596994 2.564064 45 H 4.105826 4.597081 3.817581 2.483135 3.081964 46 H 4.283343 7.328365 6.152880 2.689668 3.059680 47 H 4.452532 8.549899 6.750386 3.947382 2.517046 48 H 3.107288 7.783932 5.619939 3.769484 2.477218 36 37 38 39 40 36 H 0.000000 37 H 2.232784 0.000000 38 H 4.671726 2.458623 0.000000 39 H 6.318764 4.957816 4.302509 0.000000 40 H 4.790234 4.298810 4.957995 2.475085 0.000000 41 H 8.249636 8.919285 10.219209 7.404178 5.465442 42 H 11.075010 12.296536 13.992871 11.633305 9.516981 43 H 9.658702 11.167980 13.148430 11.542548 9.212361 44 H 5.897468 7.090711 9.026988 8.150738 5.927350 45 H 4.782001 5.581044 7.348054 6.478004 4.366578 46 H 5.846396 6.864384 8.453686 6.444662 4.124523 47 H 5.425308 6.930035 8.844609 7.618433 5.252756 48 H 6.725187 8.098289 9.921487 8.134198 5.752291 41 42 43 44 45 41 H 0.000000 42 H 4.290109 0.000000 43 H 4.954928 2.524889 0.000000 44 H 4.481197 5.978665 4.522867 0.000000 45 H 4.539102 7.169594 6.075062 1.772789 0.000000 46 H 3.520367 6.481466 6.125411 4.744738 4.376406 47 H 4.903517 6.936491 6.041330 4.904449 4.844599 48 H 3.535853 5.206067 4.626612 4.423807 4.740791 46 47 48 46 H 0.000000 47 H 1.774290 0.000000 48 H 1.771346 1.770499 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370534 0.0722538 0.0648982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9973927189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.006161 -0.004524 0.006691 Rot= 1.000000 0.000215 0.000159 0.000022 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3010 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1355 728. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27966925 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000393683 -0.000138568 -0.000218064 2 9 0.000037060 -0.000173028 0.000030019 3 9 0.000441807 -0.000155163 -0.000262860 4 8 0.001124560 0.001082270 -0.001234498 5 7 0.001539214 0.000242507 0.000602563 6 7 -0.000103938 -0.000606130 0.000660433 7 7 0.000275309 0.000737553 -0.000459469 8 7 -0.000330943 -0.000402493 0.000571581 9 7 -0.000033477 -0.000086578 0.000064507 10 6 -0.001400925 -0.000125939 -0.000621934 11 6 0.000075781 -0.000060070 0.000272603 12 6 -0.000206757 -0.000143237 -0.000309708 13 6 -0.000236223 0.000112897 0.000175008 14 6 0.000321985 0.000036247 -0.000236929 15 6 -0.000089211 -0.000009143 -0.000023183 16 6 -0.001088206 0.000570807 0.000023400 17 6 0.000185733 -0.000024437 -0.000089267 18 6 0.000036574 -0.000102395 0.000371885 19 6 0.000164151 0.000122728 -0.000075685 20 6 0.000092689 -0.000051770 0.000000554 21 6 -0.000064342 0.000046957 -0.000144865 22 6 0.000186455 -0.000098913 0.000060853 23 6 -0.000215931 0.000006138 0.000016090 24 6 0.000181699 -0.000106112 0.000117847 25 6 -0.000239456 0.000138608 0.000023539 26 6 -0.000070381 -0.000338174 0.000071460 27 6 -0.000039543 -0.000074181 0.000124612 28 6 -0.000682699 0.000249322 0.000510822 29 6 0.000281556 -0.000074188 -0.000169018 30 6 -0.000075934 -0.000041144 0.000085669 31 6 -0.000213175 -0.000141068 0.000046586 32 1 -0.000137105 -0.000039053 -0.000050596 33 1 0.000160688 0.000120696 0.000010786 34 1 -0.000328359 -0.000575796 0.000259764 35 1 -0.000087500 0.000098926 -0.000111988 36 1 -0.000001834 0.000043529 -0.000061607 37 1 0.000014966 -0.000034942 -0.000011742 38 1 0.000011469 0.000001317 -0.000043905 39 1 -0.000056737 0.000013839 0.000020763 40 1 0.000046417 -0.000055244 0.000036345 41 1 0.000043181 -0.000037179 0.000029219 42 1 -0.000055002 0.000020987 0.000028973 43 1 0.000017524 0.000002711 -0.000024517 44 1 0.000124801 0.000183500 -0.000023285 45 1 0.000047803 -0.000064429 -0.000106288 46 1 0.000004854 -0.000015808 0.000002837 47 1 -0.000031423 -0.000063878 0.000004193 48 1 -0.000020856 0.000007520 0.000056494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539214 RMS 0.000336286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098651 RMS 0.000274979 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= -5.75D-05 DEPred=-9.89D-05 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4131D-01 Trust test= 5.81D-01 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 0 Eigenvalues --- 0.00194 0.00312 0.00387 0.00558 0.00777 Eigenvalues --- 0.01042 0.01213 0.01274 0.01297 0.01474 Eigenvalues --- 0.01680 0.01702 0.01755 0.01768 0.01804 Eigenvalues --- 0.01971 0.02048 0.02049 0.02124 0.02133 Eigenvalues --- 0.02154 0.02160 0.02173 0.02174 0.02192 Eigenvalues --- 0.02202 0.02209 0.02210 0.02217 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02425 0.02472 0.02512 0.04162 0.04392 Eigenvalues --- 0.04721 0.05058 0.05373 0.05581 0.05645 Eigenvalues --- 0.05819 0.06387 0.07289 0.09477 0.12665 Eigenvalues --- 0.15477 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16405 Eigenvalues --- 0.17113 0.17575 0.18253 0.21926 0.22036 Eigenvalues --- 0.22382 0.22878 0.23416 0.23508 0.23672 Eigenvalues --- 0.23849 0.24498 0.24540 0.24697 0.24972 Eigenvalues --- 0.24986 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26373 0.27602 0.29221 0.29550 Eigenvalues --- 0.30200 0.31559 0.33211 0.33767 0.34347 Eigenvalues --- 0.34441 0.34478 0.34485 0.34554 0.34881 Eigenvalues --- 0.35257 0.35393 0.35399 0.35438 0.35489 Eigenvalues --- 0.35533 0.35671 0.35692 0.35924 0.36009 Eigenvalues --- 0.36563 0.38564 0.41428 0.41706 0.42266 Eigenvalues --- 0.42968 0.43075 0.44356 0.45139 0.45257 Eigenvalues --- 0.46402 0.46648 0.46694 0.46928 0.47167 Eigenvalues --- 0.47666 0.48020 0.48376 0.48541 0.50990 Eigenvalues --- 0.52435 0.52899 0.53541 0.55608 0.58104 Eigenvalues --- 0.61537 0.63537 1.22283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.67959423D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09673 -0.09673 Iteration 1 RMS(Cart)= 0.05379204 RMS(Int)= 0.00052769 Iteration 2 RMS(Cart)= 0.00095777 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30029 -0.00043 -0.00006 -0.00136 -0.00143 3.29886 R2 3.23741 0.00005 -0.00013 -0.00081 -0.00094 3.23647 R3 2.57093 -0.00006 -0.00012 -0.00089 -0.00101 2.56992 R4 2.54084 0.00054 0.00031 0.00275 0.00306 2.54389 R5 2.65870 0.00020 0.00027 0.00212 0.00239 2.66109 R6 1.83759 0.00050 0.00012 0.00145 0.00157 1.83916 R7 2.56910 -0.00060 0.00015 0.00022 0.00037 2.56947 R8 2.55237 0.00023 -0.00027 -0.00151 -0.00177 2.55060 R9 2.73009 0.00047 0.00029 0.00280 0.00308 2.73317 R10 2.50539 -0.00005 0.00002 0.00004 0.00006 2.50546 R11 2.56834 0.00008 0.00005 0.00043 0.00047 2.56881 R12 2.49774 -0.00051 0.00037 0.00193 0.00230 2.50004 R13 2.46727 0.00062 0.00004 0.00097 0.00101 2.46828 R14 2.60552 0.00018 0.00006 0.00067 0.00073 2.60625 R15 2.20874 0.00005 0.00005 0.00034 0.00039 2.20912 R16 2.04347 -0.00015 0.00005 0.00003 0.00008 2.04354 R17 2.04523 -0.00007 -0.00005 -0.00048 -0.00054 2.04469 R18 2.92991 0.00016 0.00001 0.00048 0.00049 2.93040 R19 2.06463 0.00001 -0.00012 -0.00081 -0.00093 2.06370 R20 2.06451 -0.00008 -0.00005 -0.00054 -0.00060 2.06391 R21 2.95318 0.00062 -0.00013 0.00077 0.00064 2.95382 R22 2.87405 -0.00071 0.00013 -0.00081 -0.00068 2.87337 R23 2.88873 0.00004 -0.00000 0.00007 0.00007 2.88880 R24 2.83442 0.00074 -0.00001 0.00152 0.00150 2.83592 R25 2.06800 0.00015 -0.00009 -0.00031 -0.00040 2.06760 R26 2.06432 0.00001 0.00003 0.00022 0.00025 2.06457 R27 2.06435 0.00006 -0.00006 -0.00025 -0.00030 2.06405 R28 2.06587 -0.00005 0.00000 -0.00008 -0.00007 2.06579 R29 2.59859 -0.00021 0.00001 -0.00024 -0.00023 2.59836 R30 2.04190 -0.00006 0.00001 -0.00003 -0.00002 2.04188 R31 2.76588 0.00014 -0.00002 0.00011 0.00008 2.76596 R32 2.69185 0.00006 -0.00014 -0.00081 -0.00094 2.69091 R33 2.65289 -0.00005 0.00011 0.00069 0.00080 2.65369 R34 2.65174 -0.00009 0.00013 0.00077 0.00090 2.65264 R35 2.61408 0.00015 -0.00003 0.00003 -0.00000 2.61408 R36 2.05198 -0.00003 -0.00007 -0.00051 -0.00058 2.05140 R37 2.65375 -0.00014 0.00010 0.00048 0.00058 2.65433 R38 2.05014 -0.00004 -0.00002 -0.00024 -0.00026 2.04987 R39 2.65100 -0.00008 0.00009 0.00047 0.00055 2.65156 R40 2.61693 0.00017 -0.00004 -0.00001 -0.00004 2.61689 R41 2.05032 -0.00006 -0.00001 -0.00018 -0.00019 2.05013 R42 2.04960 -0.00003 -0.00001 -0.00013 -0.00013 2.04947 R43 2.63798 -0.00028 0.00007 0.00001 0.00008 2.63806 R44 2.63839 -0.00017 0.00001 -0.00018 -0.00017 2.63822 R45 2.62103 -0.00016 -0.00002 -0.00037 -0.00039 2.62064 R46 2.04575 0.00006 -0.00001 0.00007 0.00006 2.04581 R47 2.62136 -0.00007 -0.00003 -0.00026 -0.00029 2.62107 R48 2.62792 0.00015 -0.00002 0.00009 0.00007 2.62798 R49 2.04817 -0.00003 -0.00000 -0.00007 -0.00008 2.04809 R50 2.61812 -0.00000 0.00002 0.00016 0.00018 2.61829 R51 2.04864 -0.00000 -0.00003 -0.00018 -0.00021 2.04843 A1 1.55869 0.00030 0.00005 0.00110 0.00116 1.55985 A2 1.86146 -0.00009 -0.00030 -0.00243 -0.00273 1.85873 A3 1.91253 0.00051 -0.00016 0.00037 0.00021 1.91274 A4 2.09972 -0.00014 0.00040 0.00246 0.00285 2.10257 A5 2.26650 -0.00036 -0.00022 -0.00234 -0.00257 2.26394 A6 1.77780 -0.00096 0.00046 0.00020 0.00066 1.77846 A7 1.78176 -0.00084 0.00030 -0.00045 -0.00015 1.78161 A8 1.95535 0.00038 -0.00016 0.00016 0.00000 1.95535 A9 2.02045 0.00110 -0.00052 -0.00015 -0.00067 2.01978 A10 2.11566 -0.00058 0.00026 -0.00008 0.00018 2.11584 A11 2.14705 -0.00052 0.00026 0.00022 0.00049 2.14753 A12 1.93215 0.00019 -0.00007 0.00005 -0.00003 1.93212 A13 2.13990 0.00010 -0.00005 0.00023 0.00018 2.14008 A14 2.21109 -0.00029 0.00012 -0.00031 -0.00020 2.21089 A15 1.95452 0.00089 -0.00011 0.00226 0.00216 1.95668 A16 1.90589 -0.00038 -0.00025 -0.00215 -0.00240 1.90349 A17 1.86038 -0.00029 0.00034 0.00041 0.00075 1.86113 A18 1.92931 0.00000 0.00010 0.00214 0.00223 1.93155 A19 1.91872 -0.00041 0.00007 -0.00195 -0.00187 1.91685 A20 1.89284 0.00016 -0.00015 -0.00089 -0.00104 1.89181 A21 1.91802 -0.00024 -0.00013 -0.00037 -0.00050 1.91753 A22 1.92397 0.00097 -0.00025 0.00397 0.00373 1.92770 A23 1.86503 -0.00054 0.00036 -0.00148 -0.00112 1.86391 A24 1.91232 -0.00032 -0.00023 -0.00174 -0.00197 1.91035 A25 1.90902 0.00080 0.00004 0.00243 0.00247 1.91149 A26 1.93499 -0.00067 0.00022 -0.00278 -0.00256 1.93243 A27 1.93529 -0.00023 0.00007 0.00161 0.00167 1.93696 A28 1.92810 0.00106 -0.00036 0.00440 0.00403 1.93213 A29 1.88500 -0.00036 0.00015 -0.00256 -0.00240 1.88259 A30 1.92355 -0.00035 0.00005 0.00111 0.00115 1.92469 A31 1.90509 0.00023 -0.00002 -0.00164 -0.00166 1.90343 A32 1.88558 -0.00036 0.00012 -0.00320 -0.00308 1.88250 A33 1.92198 0.00001 0.00016 0.00113 0.00129 1.92327 A34 1.93529 0.00004 -0.00019 -0.00109 -0.00127 1.93402 A35 1.93147 -0.00004 0.00005 0.00016 0.00021 1.93169 A36 1.89551 -0.00003 -0.00006 -0.00054 -0.00060 1.89491 A37 1.88988 0.00002 0.00010 0.00077 0.00086 1.89074 A38 1.88854 -0.00000 -0.00006 -0.00044 -0.00050 1.88804 A39 1.98625 -0.00048 0.00006 -0.00081 -0.00075 1.98550 A40 2.13002 -0.00043 0.00018 -0.00002 0.00016 2.13017 A41 2.16691 0.00090 -0.00024 0.00081 0.00056 2.16747 A42 1.93218 0.00011 -0.00007 -0.00034 -0.00041 1.93177 A43 2.10492 -0.00010 -0.00007 -0.00076 -0.00083 2.10410 A44 2.24592 -0.00001 0.00014 0.00110 0.00124 2.24716 A45 1.99228 -0.00032 0.00012 -0.00012 0.00001 1.99228 A46 2.08813 0.00027 -0.00004 0.00050 0.00046 2.08859 A47 2.20273 0.00005 -0.00008 -0.00039 -0.00047 2.20226 A48 2.11573 -0.00006 -0.00009 -0.00076 -0.00085 2.11488 A49 2.09706 0.00016 -0.00003 0.00023 0.00020 2.09726 A50 2.07039 -0.00010 0.00012 0.00053 0.00064 2.07104 A51 2.11151 0.00005 -0.00007 -0.00030 -0.00036 2.11115 A52 2.09523 -0.00002 0.00014 0.00089 0.00103 2.09627 A53 2.07637 -0.00003 -0.00007 -0.00059 -0.00066 2.07571 A54 2.09305 0.00002 -0.00013 -0.00081 -0.00094 2.09211 A55 2.10177 -0.00001 -0.00011 -0.00076 -0.00087 2.10090 A56 2.08835 -0.00001 0.00024 0.00157 0.00181 2.09016 A57 2.09631 0.00006 -0.00011 -0.00055 -0.00066 2.09565 A58 2.09964 -0.00003 -0.00016 -0.00114 -0.00129 2.09835 A59 2.08723 -0.00003 0.00026 0.00169 0.00195 2.08918 A60 2.09421 0.00000 -0.00019 -0.00130 -0.00149 2.09272 A61 2.08837 -0.00000 0.00024 0.00165 0.00189 2.09026 A62 2.10060 -0.00000 -0.00005 -0.00035 -0.00040 2.10020 A63 2.10996 0.00005 0.00000 0.00020 0.00020 2.11016 A64 2.07920 0.00004 0.00016 0.00132 0.00149 2.08068 A65 2.09401 -0.00010 -0.00017 -0.00152 -0.00169 2.09233 A66 2.10406 -0.00020 0.00015 0.00054 0.00069 2.10475 A67 2.13610 -0.00004 -0.00002 -0.00020 -0.00023 2.13587 A68 2.04231 0.00025 -0.00012 -0.00013 -0.00026 2.04205 A69 2.09401 -0.00013 0.00001 -0.00046 -0.00045 2.09356 A70 2.08742 0.00006 0.00012 0.00102 0.00113 2.08856 A71 2.10169 0.00007 -0.00012 -0.00054 -0.00066 2.10103 A72 2.07189 -0.00011 -0.00011 -0.00109 -0.00120 2.07069 A73 2.07502 -0.00000 0.00001 0.00007 0.00008 2.07511 A74 2.13627 0.00012 0.00010 0.00102 0.00112 2.13739 A75 2.06371 -0.00007 -0.00008 -0.00070 -0.00079 2.06292 A76 2.09796 0.00010 0.00016 0.00139 0.00155 2.09951 A77 2.12151 -0.00002 -0.00007 -0.00069 -0.00076 2.12075 A78 2.08088 -0.00005 0.00001 -0.00002 -0.00001 2.08087 A79 2.12127 -0.00001 -0.00010 -0.00079 -0.00090 2.12038 A80 2.08103 0.00006 0.00009 0.00081 0.00091 2.08194 A81 2.08194 -0.00011 -0.00009 -0.00092 -0.00102 2.08092 A82 2.05198 0.00022 0.00000 0.00065 0.00065 2.05262 A83 2.14918 -0.00011 0.00009 0.00030 0.00039 2.14957 A84 3.14170 -0.00014 0.00021 -0.00421 -0.00400 3.13770 A85 3.14113 0.00014 -0.00029 0.00351 0.00322 3.14435 D1 -0.00181 0.00005 -0.00008 0.00243 0.00235 0.00054 D2 3.13583 -0.00009 0.00025 -0.00315 -0.00290 3.13294 D3 0.00535 -0.00003 0.00003 -0.00171 -0.00169 0.00367 D4 -3.11820 -0.00002 -0.00010 -0.00193 -0.00203 -3.12023 D5 1.15323 0.00015 0.00253 0.03097 0.03350 1.18673 D6 -0.95626 0.00008 0.00305 0.03083 0.03388 -0.92238 D7 -3.06035 0.00067 0.00271 0.03282 0.03553 -3.02482 D8 0.01129 -0.00002 -0.00010 -0.00179 -0.00189 0.00939 D9 3.06149 0.00004 0.00007 0.00308 0.00317 3.06465 D10 -0.01350 -0.00002 0.00018 0.00142 0.00160 -0.01191 D11 3.13821 0.00005 0.00041 0.00499 0.00540 -3.13958 D12 -3.05227 -0.00011 -0.00006 -0.00442 -0.00447 -3.05674 D13 0.09944 -0.00003 0.00017 -0.00084 -0.00067 0.09878 D14 -1.58777 0.00020 0.00025 0.00688 0.00712 -1.58065 D15 2.55266 -0.00014 0.00037 0.00415 0.00452 2.55718 D16 0.51121 0.00002 0.00049 0.00607 0.00656 0.51777 D17 1.44157 0.00032 0.00048 0.01310 0.01358 1.45515 D18 -0.70119 -0.00001 0.00061 0.01037 0.01098 -0.69021 D19 -2.74264 0.00015 0.00072 0.01230 0.01302 -2.72962 D20 -0.00597 0.00004 0.00000 0.00169 0.00169 -0.00428 D21 3.12797 0.00001 0.00003 0.00070 0.00073 3.12869 D22 -0.00171 -0.00005 0.00010 -0.00088 -0.00079 -0.00249 D23 -3.13549 -0.00002 0.00007 0.00013 0.00020 -3.13530 D24 0.00902 0.00003 -0.00016 -0.00035 -0.00051 0.00851 D25 3.13999 -0.00004 -0.00040 -0.00410 -0.00450 3.13549 D26 -0.00230 -0.00005 0.00011 -0.00243 -0.00231 -0.00461 D27 -3.13985 0.00009 -0.00023 0.00330 0.00306 -3.13678 D28 0.00663 0.00003 -0.00009 0.00107 0.00098 0.00761 D29 3.13865 0.00002 -0.00008 0.00069 0.00061 3.13927 D30 0.95611 -0.00052 0.00461 0.00647 0.01107 0.96719 D31 3.07260 0.00032 0.00408 0.01004 0.01411 3.08672 D32 -1.08618 -0.00020 0.00423 0.00705 0.01127 -1.07491 D33 3.08552 -0.00039 0.00428 0.00680 0.01108 3.09661 D34 -1.08117 0.00045 0.00375 0.01037 0.01412 -1.06705 D35 1.04323 -0.00007 0.00390 0.00738 0.01128 1.05451 D36 -1.10852 -0.00045 0.00420 0.00580 0.01001 -1.09851 D37 1.00797 0.00039 0.00367 0.00938 0.01305 1.02102 D38 3.13237 -0.00013 0.00382 0.00638 0.01020 -3.14061 D39 -1.01990 0.00031 -0.00136 0.04253 0.04117 -0.97873 D40 1.11794 0.00044 -0.00150 0.04808 0.04658 1.16453 D41 -3.10650 0.00039 -0.00147 0.04518 0.04371 -3.06279 D42 -3.13280 0.00020 -0.00090 0.04158 0.04068 -3.09211 D43 -0.99495 0.00033 -0.00104 0.04713 0.04610 -0.94886 D44 1.06378 0.00028 -0.00101 0.04423 0.04323 1.10701 D45 1.04166 -0.00017 -0.00094 0.04147 0.04053 1.08219 D46 -3.10369 -0.00004 -0.00108 0.04702 0.04595 -3.05774 D47 -1.04495 -0.00009 -0.00105 0.04413 0.04307 -1.00188 D48 -0.03400 0.00009 0.00110 -0.01266 -0.01156 -0.04556 D49 -3.13367 -0.00001 0.00086 -0.01875 -0.01789 3.13163 D50 2.04146 -0.00007 0.00117 -0.01262 -0.01145 2.03001 D51 -1.05821 -0.00017 0.00093 -0.01872 -0.01778 -1.07599 D52 -2.13104 -0.00037 0.00105 -0.01497 -0.01392 -2.14497 D53 1.05247 -0.00047 0.00081 -0.02106 -0.02025 1.03222 D54 1.01185 0.00046 0.00024 0.00523 0.00547 1.01732 D55 3.11023 0.00046 0.00015 0.00460 0.00474 3.11498 D56 -1.07706 0.00045 -0.00002 0.00344 0.00342 -1.07364 D57 -1.12863 -0.00049 0.00062 -0.00221 -0.00160 -1.13022 D58 0.96975 -0.00049 0.00053 -0.00285 -0.00232 0.96743 D59 3.06564 -0.00049 0.00036 -0.00400 -0.00364 3.06200 D60 3.08638 0.00002 0.00045 0.00203 0.00248 3.08886 D61 -1.09843 0.00002 0.00036 0.00140 0.00176 -1.09667 D62 0.99746 0.00002 0.00019 0.00024 0.00044 0.99790 D63 2.33513 -0.00005 0.00064 0.00064 0.00128 2.33641 D64 -0.81083 -0.00021 0.00101 -0.00553 -0.00452 -0.81535 D65 -1.80336 0.00014 0.00052 0.00643 0.00695 -1.79641 D66 1.33387 -0.00002 0.00089 0.00025 0.00114 1.33501 D67 0.27675 -0.00001 0.00060 0.00314 0.00374 0.28049 D68 -2.86921 -0.00016 0.00097 -0.00303 -0.00206 -2.87127 D69 -0.00790 0.00002 0.00003 0.00077 0.00080 -0.00710 D70 -3.13918 0.00002 0.00001 0.00118 0.00119 -3.13799 D71 3.11381 0.00000 0.00016 0.00099 0.00115 3.11496 D72 -0.01748 0.00001 0.00015 0.00139 0.00154 -0.01593 D73 2.99215 0.00003 0.00038 0.00440 0.00478 2.99694 D74 -0.15234 0.00003 0.00039 0.00439 0.00478 -0.14756 D75 -0.16026 0.00002 0.00040 0.00397 0.00437 -0.15589 D76 2.97843 0.00002 0.00041 0.00396 0.00437 2.98280 D77 3.13247 0.00001 0.00006 0.00069 0.00074 3.13321 D78 -0.02165 0.00001 0.00021 0.00189 0.00211 -0.01955 D79 -0.00627 0.00001 0.00004 0.00070 0.00074 -0.00553 D80 3.12280 0.00002 0.00020 0.00191 0.00211 3.12490 D81 -3.13402 -0.00001 -0.00005 -0.00063 -0.00068 -3.13470 D82 0.00108 -0.00001 -0.00006 -0.00087 -0.00093 0.00015 D83 0.00475 -0.00001 -0.00004 -0.00064 -0.00068 0.00406 D84 3.13985 -0.00002 -0.00005 -0.00088 -0.00093 3.13892 D85 0.00312 -0.00000 -0.00001 -0.00011 -0.00012 0.00300 D86 3.13901 -0.00000 0.00004 0.00014 0.00018 3.13919 D87 -3.12608 -0.00001 -0.00016 -0.00132 -0.00148 -3.12756 D88 0.00981 -0.00001 -0.00012 -0.00107 -0.00118 0.00863 D89 -3.14141 -0.00001 -0.00003 -0.00058 -0.00061 3.14117 D90 0.00163 -0.00001 -0.00003 -0.00054 -0.00057 0.00106 D91 0.00584 -0.00001 -0.00008 -0.00082 -0.00090 0.00494 D92 -3.13431 -0.00001 -0.00008 -0.00078 -0.00086 -3.13516 D93 3.13992 0.00001 0.00004 0.00063 0.00067 3.14059 D94 0.00011 0.00001 0.00009 0.00090 0.00099 0.00110 D95 -0.00312 0.00001 0.00004 0.00059 0.00063 -0.00250 D96 3.14026 0.00001 0.00008 0.00086 0.00095 3.14120 D97 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13515 0.00001 0.00000 0.00023 0.00024 -3.13492 D99 3.13968 0.00000 -0.00005 -0.00027 -0.00032 3.13937 D100 0.00464 0.00001 -0.00004 -0.00004 -0.00008 0.00456 D101 -3.10201 -0.00002 -0.00023 -0.00280 -0.00302 -3.10503 D102 0.02801 -0.00005 0.00015 -0.00132 -0.00117 0.02684 D103 -0.00015 0.00007 -0.00000 0.00297 0.00297 0.00283 D104 3.12987 0.00004 0.00037 0.00445 0.00482 3.13469 D105 -0.02690 -0.00003 0.00026 0.00185 0.00210 -0.02480 D106 3.09982 0.00004 0.00021 0.00344 0.00365 3.10347 D107 -3.12798 -0.00011 0.00002 -0.00406 -0.00404 -3.13201 D108 -0.00125 -0.00005 -0.00002 -0.00247 -0.00249 -0.00374 D109 3.14073 -0.00002 -0.00005 -0.00119 -0.00124 3.13950 D110 0.00169 -0.00004 0.00002 -0.00153 -0.00151 0.00018 D111 0.01081 0.00001 -0.00043 -0.00269 -0.00311 0.00770 D112 -3.12823 -0.00001 -0.00036 -0.00303 -0.00339 -3.13162 D113 -3.14085 -0.00003 0.00005 -0.00097 -0.00091 3.14142 D114 -0.00075 -0.00000 0.00010 0.00047 0.00057 -0.00018 D115 -0.00181 -0.00001 -0.00002 -0.00063 -0.00064 -0.00245 D116 3.13829 0.00002 0.00003 0.00081 0.00084 3.13913 D117 0.00040 0.00003 -0.00001 0.00119 0.00118 0.00159 D118 3.14029 0.00004 -0.00002 0.00132 0.00130 3.14159 D119 -3.13967 0.00000 -0.00005 -0.00027 -0.00032 -3.13999 D120 0.00022 0.00001 -0.00007 -0.00014 -0.00021 0.00001 D121 3.12810 0.00006 -0.00002 0.00193 0.00192 3.13001 D122 0.00113 -0.00000 0.00003 0.00038 0.00040 0.00154 D123 -0.01183 0.00005 -0.00000 0.00181 0.00181 -0.01002 D124 -3.13879 -0.00001 0.00004 0.00026 0.00030 -3.13850 Item Value Threshold Converged? Maximum Force 0.001099 0.000002 NO RMS Force 0.000275 0.000001 NO Maximum Displacement 0.185788 0.000006 NO RMS Displacement 0.053709 0.000004 NO Predicted change in Energy=-8.607771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.948642 7.975615 6.658037 2 9 0 -2.035042 10.789681 2.932566 3 9 0 2.297982 9.623774 -0.122386 4 8 0 1.128723 8.346001 4.345651 5 7 0 1.177280 11.113042 5.052356 6 7 0 2.255422 10.820533 5.827497 7 7 0 2.739031 12.508349 4.382641 8 7 0 -0.466910 7.339817 6.491810 9 7 0 3.663537 4.267145 12.128766 10 6 0 3.154613 11.687848 5.383598 11 6 0 1.490942 12.110127 4.198438 12 6 0 -0.028586 10.319687 5.143765 13 6 0 -0.022727 9.131901 4.146870 14 6 0 -1.312367 8.273013 4.352809 15 6 0 -1.308750 7.051209 3.434079 16 6 0 -1.442173 7.845957 5.785600 17 6 0 -2.185704 7.305980 8.037438 18 6 0 -0.864278 7.030393 7.775735 19 6 0 2.895460 4.741537 11.386057 20 6 0 0.098954 6.448953 8.711943 21 6 0 -0.217518 6.281098 10.069753 22 6 0 0.692615 5.722017 10.948750 23 6 0 1.955069 5.317074 10.484886 24 6 0 2.284797 5.484069 9.131296 25 6 0 1.364729 6.043428 8.260518 26 6 0 0.048249 9.663186 2.723953 27 6 0 1.150663 9.382341 1.914863 28 6 0 1.221852 9.909603 0.634201 29 6 0 0.228178 10.720947 0.106819 30 6 0 -0.877149 11.006700 0.900896 31 6 0 -0.946273 10.477901 2.179692 32 1 0 4.148317 11.731839 5.807900 33 1 0 0.783493 12.510689 3.484435 34 1 0 1.027088 7.921954 5.215739 35 1 0 -2.175524 8.900014 4.110039 36 1 0 -2.744370 7.138082 8.946955 37 1 0 -1.183827 6.600779 10.447222 38 1 0 0.438955 5.598850 11.996205 39 1 0 3.259728 5.171989 8.772017 40 1 0 1.617678 6.166624 7.213116 41 1 0 1.950393 8.760117 2.296017 42 1 0 0.321045 11.116049 -0.898118 43 1 0 -1.684673 11.634736 0.542431 44 1 0 -0.893286 10.963863 4.970768 45 1 0 -0.078487 9.943533 6.167904 46 1 0 -0.424232 6.438823 3.624397 47 1 0 -2.197940 6.438801 3.599306 48 1 0 -1.295693 7.357343 2.384730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.757391 0.000000 3 F 8.730271 5.428366 0.000000 4 O 4.702044 4.240023 4.791996 0.000000 5 N 5.426315 3.862264 5.500168 2.856275 0.000000 6 N 5.988792 5.175873 6.069197 3.096551 1.359704 7 N 7.620546 5.277150 5.367548 4.463138 2.198742 8 N 2.567267 5.198924 7.523874 2.857350 4.360346 9 N 9.348932 12.632789 13.440571 9.145448 10.154967 10 C 7.256348 5.809198 5.942229 4.043452 2.085658 11 C 6.546276 3.972226 5.050029 3.784379 1.349718 12 C 4.039112 3.022608 5.799100 2.423177 1.446333 13 C 4.025411 2.876140 4.884074 1.408187 2.486935 14 C 2.842520 2.978753 5.906484 2.442191 3.841025 15 C 3.733321 3.841248 5.681113 2.906669 5.029677 16 C 1.745683 4.142078 7.214824 2.988813 4.251238 17 C 1.712668 6.182119 9.594704 5.069159 5.891868 18 C 2.547011 6.241732 8.894146 4.179516 5.315334 19 C 8.183335 11.504409 12.515490 8.104372 9.146803 20 C 3.979581 7.536383 9.641607 4.870701 6.025703 21 C 4.687241 8.635401 11.017301 6.232298 7.104042 22 C 6.061985 9.868158 11.847825 7.118736 8.004094 23 C 6.764539 10.144356 11.453361 6.895466 7.981891 24 C 6.301880 9.232269 10.137454 5.694696 7.039154 25 C 4.990637 7.903951 9.163128 4.547936 6.002369 26 C 5.225540 2.377522 3.628292 2.352085 2.966185 27 C 6.425020 3.628366 2.350535 2.642576 3.583280 28 C 7.577595 4.082203 1.346171 4.028447 4.579340 29 C 7.781226 3.621012 2.353808 4.941563 5.051026 30 C 6.828121 2.348509 3.611238 4.792617 4.633207 31 C 5.506949 1.359942 4.068696 3.679944 3.628372 32 H 8.074576 6.883977 6.560181 4.766552 3.127430 33 H 6.675888 3.348219 4.861801 4.266790 2.137021 34 H 4.229602 4.776335 5.745167 0.973241 3.198796 35 H 2.818603 2.230923 6.200766 3.358644 4.126348 36 H 2.445881 7.071789 10.670376 6.134486 6.807903 37 H 4.400303 8.645318 11.531614 6.754470 7.418890 38 H 6.754321 10.733822 12.904117 8.158039 8.897667 39 H 7.132537 9.679475 9.992685 5.848782 7.312221 40 H 4.942857 7.282728 8.137831 3.634710 5.415707 41 H 6.606301 4.517524 2.591408 2.246694 3.705586 42 H 8.811848 4.509080 2.595559 5.985201 6.011763 43 H 7.237916 2.559223 4.510819 5.761551 5.366784 44 H 4.000124 2.342693 6.157942 3.366378 2.077536 45 H 3.514359 3.874466 6.731835 2.707411 2.046741 46 H 4.235252 4.690768 5.620742 2.563046 5.143174 47 H 3.504453 4.404683 6.648937 3.906550 5.945755 48 H 4.623382 3.553549 4.933238 3.271154 5.228489 6 7 8 9 10 6 N 0.000000 7 N 2.273810 0.000000 8 N 4.468533 6.437420 0.000000 9 N 9.199764 11.347890 7.633949 0.000000 10 C 1.325830 1.359355 5.766189 10.041071 0.000000 11 C 2.213891 1.322965 5.643456 11.363214 2.085839 12 C 2.436191 3.609606 3.299845 9.952652 3.473059 13 C 3.296354 4.368444 2.984561 10.048137 4.261203 14 C 4.625330 5.861126 2.482131 10.063404 5.716426 15 C 5.713105 6.860370 3.184605 10.395780 6.724630 16 C 4.745742 6.417839 1.306157 8.894488 6.004346 17 C 6.079435 8.042090 2.311788 7.758034 7.400177 18 C 5.281413 7.382746 1.379170 6.861889 6.600431 19 C 8.262048 10.459239 6.481532 1.169019 9.184112 20 C 5.664017 7.901212 2.458218 5.398260 6.918161 21 C 6.687199 8.936615 3.739621 4.833024 7.909757 22 C 7.393542 9.662086 4.881198 3.512188 8.521941 23 C 7.215923 9.463954 5.089414 2.592982 8.249169 24 C 6.276448 8.490970 4.240588 3.516625 7.299910 25 C 5.434488 7.663018 2.857246 4.837669 6.583299 26 C 3.980333 4.252824 4.456475 11.429701 4.563164 27 C 4.312492 4.287746 5.266582 11.696306 4.622044 28 C 5.372931 4.806882 6.615686 13.035497 5.427199 29 C 6.070073 5.270848 7.258325 14.070552 6.110918 30 C 5.841152 5.239681 6.698704 13.860176 6.067428 31 C 4.865668 4.749439 5.354598 12.601901 5.342869 32 H 2.100932 2.149516 6.407645 9.793365 1.081395 33 H 3.242397 2.151954 6.111115 12.287193 3.147395 34 H 3.206994 4.965866 2.049212 8.252177 4.328567 35 H 5.125557 6.103052 3.320603 10.947972 6.148522 36 H 6.949056 8.929749 3.354885 7.708921 8.258079 37 H 7.139791 9.330988 4.087228 5.636521 8.386931 38 H 8.283627 10.535553 5.843794 3.491266 9.390275 39 H 6.448634 8.565041 4.877157 3.499938 7.344988 40 H 4.897502 7.034664 2.498434 5.653068 6.016079 41 H 4.099965 4.361788 5.046314 10.945529 4.422094 42 H 7.004502 5.972568 8.336176 15.092364 6.914913 43 H 6.642229 5.922801 7.438036 14.735261 6.845321 44 H 3.266327 3.990621 3.953363 10.809607 4.132804 45 H 2.516374 4.207595 2.652381 9.041902 3.756422 46 H 5.588701 6.886241 3.005939 9.682475 6.592054 47 H 6.633012 7.862997 3.489251 10.574719 7.706232 48 H 6.037942 6.841309 4.189903 11.361756 6.895774 11 12 13 14 15 11 C 0.000000 12 C 2.531459 0.000000 13 C 3.341211 1.550700 0.000000 14 C 4.754558 2.542161 1.563096 0.000000 15 C 5.832253 3.904458 2.547784 1.528686 0.000000 16 C 5.413446 2.920535 2.520697 1.500705 2.485775 17 C 7.164879 4.702015 4.811339 3.908243 4.693067 18 C 6.644383 4.294777 4.277056 3.668965 4.364398 19 C 10.388969 8.867470 8.955275 8.924333 9.286761 20 C 7.372805 5.265999 5.296500 4.931640 5.495471 21 C 8.448003 6.372696 6.576136 6.152224 6.768754 22 C 9.328022 7.440199 7.642290 7.350780 7.889391 23 C 9.267168 7.582124 7.657351 7.550899 7.960755 24 C 8.298671 6.680969 6.593622 6.599374 6.915764 25 C 7.302141 5.471917 5.327832 5.235272 5.608710 26 C 3.200468 2.508462 1.520524 2.537130 3.027894 27 C 3.573699 3.563011 2.534052 3.638778 3.713610 28 C 4.197441 4.697652 3.806921 4.788397 4.734309 29 C 4.501749 5.059422 4.348566 5.137518 5.186499 30 C 4.207041 4.381094 3.844640 4.424722 4.716905 31 C 3.560831 3.106913 2.556256 3.117370 3.667028 32 H 3.129714 4.458897 5.188093 6.625695 7.571189 33 H 1.082005 2.865892 3.536244 4.806725 5.846874 34 H 4.334843 2.620830 1.925763 2.518122 3.064090 35 H 4.873973 2.773698 2.165562 1.094124 2.150883 36 H 8.075117 5.653526 5.867151 4.944176 5.697399 37 H 8.749549 6.579629 6.888335 6.320977 7.028704 38 H 10.213157 8.334317 8.620189 8.284912 8.858545 39 H 8.496116 7.104648 6.917181 7.074588 7.272967 40 H 6.665551 4.923447 4.570083 4.604713 4.860822 41 H 3.879803 3.802405 2.730766 3.887579 3.851956 42 H 5.322757 6.104161 5.432028 6.190568 6.160121 43 H 4.865894 5.064016 4.692359 5.094976 5.432464 44 H 2.755896 1.092062 2.189239 2.792522 4.224084 45 H 3.322053 1.092174 2.178632 2.758200 4.165680 46 H 6.013411 4.186421 2.772518 2.164168 1.092525 47 H 6.791963 4.706669 3.504877 2.171714 1.092247 48 H 5.800331 4.241853 2.806178 2.170729 1.093170 16 17 18 19 20 16 C 0.000000 17 C 2.432117 0.000000 18 C 2.227049 1.374992 0.000000 19 C 7.734185 6.603624 5.692884 0.000000 20 C 3.590290 2.531623 1.463685 4.229256 0.000000 21 C 4.722556 3.009060 2.498452 3.713965 1.404271 22 C 5.977170 4.389692 3.768791 2.450532 2.425731 23 C 6.326120 5.204973 4.268920 1.423970 2.805287 24 C 5.537374 4.949875 3.761029 2.451165 2.425854 25 C 4.153676 3.774835 2.485475 3.715785 1.403717 26 C 3.859709 6.227366 5.769298 10.361529 6.796314 27 C 4.905698 7.275201 6.628836 10.690411 7.477376 28 C 6.155695 8.555596 7.977675 12.046256 8.859285 29 C 6.580591 8.965687 8.580554 13.041816 9.608059 30 C 5.845501 8.144807 7.941951 12.783719 9.096059 31 C 4.491728 6.775726 6.573259 11.507474 7.745659 32 H 6.808388 8.042319 7.148572 9.030493 7.262210 33 H 5.657621 7.525621 7.152905 11.280770 8.033684 34 H 2.535304 4.320121 3.305409 7.188790 3.905715 35 H 2.111006 4.238575 4.318817 9.795318 5.688451 36 H 3.491557 1.080517 2.217678 6.595478 2.935067 37 H 4.831970 2.703354 2.724614 4.580260 2.163278 38 H 6.867296 5.047272 4.643285 2.672393 3.409494 39 H 6.178727 5.894595 4.631811 2.674170 3.409507 40 H 3.771027 4.055040 2.687516 4.590974 2.152374 41 H 4.952008 7.223970 6.398565 9.983535 7.066358 42 H 7.646864 10.032178 9.660916 14.077038 10.685710 43 H 6.473367 8.669735 8.613577 13.641043 9.839442 44 H 3.269032 4.945192 4.831240 9.707106 5.946878 45 H 2.530933 3.859043 3.418914 7.945707 4.326166 46 H 2.772549 4.830081 4.216302 8.610721 5.114387 47 H 2.707610 4.522075 4.423934 9.458167 5.604898 48 H 3.438912 5.722576 5.418113 10.268013 6.542464 21 22 23 24 25 21 C 0.000000 22 C 1.383310 0.000000 23 C 2.412843 1.404614 0.000000 24 C 2.788823 2.427921 1.403144 0.000000 25 C 2.415228 2.789558 2.413277 1.384797 0.000000 26 C 8.091348 9.143046 9.097072 7.970019 6.744576 27 C 8.831299 9.758016 9.519388 8.280078 7.173667 28 C 10.211145 11.144770 10.893343 9.639286 8.551517 29 C 10.916545 11.947906 11.827437 10.634649 9.468565 30 C 10.336071 11.460864 11.499833 10.403694 9.155551 31 C 8.966454 10.109439 10.199420 9.148933 7.872847 32 H 8.181349 8.630653 8.236124 7.317943 6.791297 33 H 9.120101 10.090110 10.105790 9.138618 8.060662 34 H 5.272846 6.149716 5.950668 4.780868 3.593541 35 H 6.797846 8.068076 8.398686 7.534997 6.157918 36 H 2.894837 4.222000 5.269348 5.297383 4.307454 37 H 1.085556 2.131850 3.391458 3.874281 3.404035 38 H 2.146540 1.084747 2.159186 3.409987 3.874283 39 H 3.873691 3.410391 2.158033 1.084880 2.147570 40 H 3.397267 3.874065 3.397065 2.142509 1.084533 41 H 8.442532 9.256449 8.883250 7.587184 6.580172 42 H 11.998375 13.022363 12.879089 11.668962 10.521472 43 H 11.026507 12.202591 12.329355 11.285212 10.006520 44 H 6.955905 8.107300 8.390760 7.578810 6.334965 45 H 5.353241 6.424351 6.646488 5.852660 4.655398 46 H 6.450599 7.443608 7.347496 6.210985 4.985011 47 H 6.768576 7.929906 8.118926 7.183966 5.880121 48 H 7.834561 8.942600 8.963407 7.864173 6.582484 26 27 28 29 30 26 C 0.000000 27 C 1.396001 0.000000 28 C 2.409384 1.386784 0.000000 29 C 2.828537 2.431434 1.387011 0.000000 30 C 2.446412 2.789031 2.383391 1.390668 0.000000 31 C 1.396086 2.380657 2.722549 2.394829 1.385542 32 H 5.531782 5.446265 6.217065 6.992261 7.061149 33 H 3.037629 3.519223 3.883509 3.862621 3.419706 34 H 3.193589 3.611618 4.997917 5.879939 5.635570 35 H 2.729254 4.014343 4.964160 5.011920 4.052468 36 H 7.273281 8.346154 9.618427 9.991044 9.120953 37 H 8.399120 9.272976 10.631604 11.220226 10.518485 38 H 10.131442 10.791422 12.177465 12.947501 12.413011 39 H 8.189232 8.318400 9.634416 10.726923 10.635420 40 H 5.902680 6.215337 7.579491 8.554064 8.336343 41 H 2.148678 1.082594 2.147958 3.406386 3.871497 42 H 3.912114 3.406887 2.148248 1.083803 2.164273 43 H 3.413074 3.872466 3.381183 2.164201 1.083985 44 H 2.761598 4.002186 4.938734 4.997467 4.070129 45 H 3.457666 4.462522 5.684533 6.118428 5.432270 46 H 3.380910 3.750613 4.867975 5.579926 5.337424 47 H 4.025949 4.766017 5.703797 6.034922 5.467322 48 H 2.690384 3.210304 3.989539 4.338766 3.961660 31 32 33 34 35 31 C 0.000000 32 H 6.378958 0.000000 33 H 2.970971 4.162588 0.000000 34 H 4.432223 4.960640 4.910523 0.000000 35 H 2.779752 7.133928 4.710003 3.526457 0.000000 36 H 7.757795 8.858070 8.435037 5.362865 5.179165 37 H 9.134580 8.734005 9.342258 5.831129 6.813945 38 H 11.049340 9.469321 10.970071 7.191483 8.940067 39 H 9.449968 7.253083 9.377994 5.019373 8.073053 40 H 7.106075 6.272988 7.405814 2.723874 5.611496 41 H 3.369717 5.098561 4.103752 3.174868 4.509261 42 H 3.389136 7.745830 4.622299 6.933974 6.018746 43 H 2.136382 7.858650 3.938849 6.555777 4.521887 44 H 2.833561 5.168011 2.722764 3.605699 2.577685 45 H 4.116362 4.603642 3.812388 2.493130 3.117901 46 H 4.321326 7.327476 6.192394 2.615029 3.059467 47 H 4.460528 8.553895 6.765350 3.900437 2.513747 48 H 3.146748 7.777631 5.664745 3.705227 2.476011 36 37 38 39 40 36 H 0.000000 37 H 2.230424 0.000000 38 H 4.669124 2.456956 0.000000 39 H 6.320231 4.959126 4.305155 0.000000 40 H 4.793473 4.300740 4.958800 2.473015 0.000000 41 H 8.301010 8.996011 10.313666 7.518484 5.569090 42 H 11.051989 12.303213 14.025582 11.725154 9.590109 43 H 9.590562 11.121891 13.119858 11.573258 9.236006 44 H 5.820067 7.008029 8.939519 8.077304 5.860595 45 H 4.764516 5.541511 7.287874 6.379085 4.270186 46 H 5.848216 6.866889 8.458003 6.455573 4.137921 47 H 5.420786 6.924494 8.841190 7.625477 5.262380 48 H 6.723804 8.098684 9.923797 8.144020 5.763579 41 42 43 44 45 41 H 0.000000 42 H 4.290419 0.000000 43 H 4.955019 2.523316 0.000000 44 H 4.483002 5.995130 4.548245 0.000000 45 H 4.528614 7.173778 6.089824 1.771470 0.000000 46 H 3.576568 6.548666 6.171284 4.744336 4.344188 47 H 4.929071 6.960515 6.050262 4.905020 4.834555 48 H 3.537332 5.245837 4.673486 4.456065 4.741559 46 47 48 46 H 0.000000 47 H 1.773886 0.000000 48 H 1.771975 1.770018 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393850 0.0720091 0.0645147 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4963298551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.004927 0.003364 -0.000164 Rot= 1.000000 0.000110 0.000263 -0.000068 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2907 2768. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1639 1450. Error on total polarization charges = 0.00581 SCF Done: E(RM06L) = -1795.27956561 A.U. after 11 cycles NFock= 11 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 -0.000092695 0.000306065 -0.000293678 2 9 -0.000131323 0.000718132 0.000104184 3 9 -0.000530926 0.000124693 0.000306025 4 8 -0.000450098 -0.000419440 0.001022696 5 7 0.000911692 -0.000406270 0.000851791 6 7 -0.000235676 -0.001155480 0.000748899 7 7 -0.000564140 0.000484684 -0.000600823 8 7 0.000010726 -0.000213662 -0.000791799 9 7 -0.000152867 0.000171368 -0.000296311 10 6 -0.002109959 0.000073188 -0.000941769 11 6 0.001544780 0.000693816 0.000267010 12 6 0.001196340 0.000168822 -0.000202845 13 6 -0.000555737 0.000177118 0.000183957 14 6 -0.000010047 0.000039004 0.000345315 15 6 0.000161279 0.000039071 0.000183550 16 6 -0.000280017 -0.000527563 0.000142069 17 6 0.000017294 0.000003750 -0.000163276 18 6 0.000552225 -0.000203605 -0.000119260 19 6 0.000378764 -0.000405810 0.000720401 20 6 0.000223114 -0.000059702 0.000041058 21 6 0.000353828 -0.000111406 -0.000508875 22 6 0.000346885 -0.000032114 -0.000483783 23 6 0.000060444 0.000046577 -0.000073576 24 6 -0.000539648 0.000096008 0.000403297 25 6 -0.000463785 0.000155969 0.000139842 26 6 -0.000132686 -0.000754045 -0.000285498 27 6 -0.000046212 -0.000005895 0.000232191 28 6 0.000513081 0.000019890 -0.000281466 29 6 0.000093167 -0.000076557 -0.000021896 30 6 0.000027324 -0.000072366 0.000116037 31 6 0.000043356 -0.000133836 -0.000045945 32 1 -0.000182673 -0.000037786 -0.000069443 33 1 0.000129071 0.000094340 -0.000245611 34 1 0.000117660 0.000768209 -0.000004718 35 1 0.000122833 -0.000124589 0.000075619 36 1 0.000072846 0.000010000 -0.000044866 37 1 -0.000152342 0.000096040 -0.000030926 38 1 0.000185143 -0.000078579 0.000053060 39 1 0.000014686 -0.000021181 0.000174401 40 1 -0.000145669 0.000102902 0.000016306 41 1 0.000046360 0.000004622 0.000087212 42 1 0.000062682 -0.000024084 0.000023899 43 1 -0.000100366 0.000028835 0.000040549 44 1 -0.000387555 0.000367085 -0.000426671 45 1 0.000216284 0.000078007 -0.000157144 46 1 -0.000170631 0.000019649 -0.000164292 47 1 -0.000144164 -0.000099000 -0.000015216 48 1 0.000177353 0.000075129 -0.000009682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109959 RMS 0.000409550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761590 RMS 0.000383983 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= 1.04D-04 DEPred=-8.61D-05 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.57D-01 DXMaxT set to 2.21D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00384 0.00422 0.00626 0.00795 Eigenvalues --- 0.01072 0.01210 0.01274 0.01413 0.01531 Eigenvalues --- 0.01686 0.01703 0.01757 0.01789 0.01805 Eigenvalues --- 0.01974 0.02047 0.02049 0.02124 0.02132 Eigenvalues --- 0.02154 0.02168 0.02173 0.02174 0.02194 Eigenvalues --- 0.02200 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02258 0.02319 0.02349 Eigenvalues --- 0.02426 0.02473 0.02515 0.04213 0.04436 Eigenvalues --- 0.04852 0.05320 0.05406 0.05584 0.05634 Eigenvalues --- 0.05867 0.06379 0.07286 0.09490 0.12558 Eigenvalues --- 0.15069 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16077 0.16429 Eigenvalues --- 0.17264 0.17807 0.19157 0.21775 0.22023 Eigenvalues --- 0.22384 0.22780 0.23319 0.23504 0.23727 Eigenvalues --- 0.23768 0.24390 0.24618 0.24903 0.24979 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26343 0.27495 0.28075 0.29135 0.29550 Eigenvalues --- 0.30196 0.31982 0.33490 0.33758 0.34422 Eigenvalues --- 0.34431 0.34478 0.34533 0.34613 0.34839 Eigenvalues --- 0.35249 0.35391 0.35399 0.35438 0.35491 Eigenvalues --- 0.35533 0.35670 0.35692 0.35924 0.36017 Eigenvalues --- 0.36575 0.38386 0.41423 0.41752 0.42273 Eigenvalues --- 0.42970 0.43044 0.44060 0.45142 0.45482 Eigenvalues --- 0.46365 0.46661 0.46701 0.46931 0.47159 Eigenvalues --- 0.47671 0.48025 0.48466 0.48606 0.51078 Eigenvalues --- 0.52297 0.52889 0.53537 0.55275 0.58368 Eigenvalues --- 0.62046 0.63749 1.22273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.01638242D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35936 0.34556 0.29508 Iteration 1 RMS(Cart)= 0.06408136 RMS(Int)= 0.00042998 Iteration 2 RMS(Cart)= 0.00119033 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29886 -0.00038 0.00110 -0.00217 -0.00107 3.29779 R2 3.23647 0.00037 0.00099 -0.00098 0.00000 3.23647 R3 2.56992 0.00033 0.00101 -0.00121 -0.00020 2.56972 R4 2.54389 -0.00062 -0.00289 0.00381 0.00091 2.54481 R5 2.66109 -0.00032 -0.00234 0.00306 0.00072 2.66180 R6 1.83916 -0.00035 -0.00136 0.00186 0.00050 1.83966 R7 2.56947 -0.00106 -0.00069 0.00012 -0.00058 2.56889 R8 2.55060 0.00092 0.00195 -0.00202 -0.00007 2.55053 R9 2.73317 -0.00056 -0.00285 0.00371 0.00086 2.73403 R10 2.50546 -0.00005 -0.00009 0.00007 -0.00002 2.50543 R11 2.56881 -0.00007 -0.00045 0.00057 0.00012 2.56893 R12 2.50004 -0.00176 -0.00260 0.00248 -0.00012 2.49993 R13 2.46828 -0.00026 -0.00076 0.00113 0.00037 2.46865 R14 2.60625 -0.00034 -0.00065 0.00076 0.00011 2.60636 R15 2.20912 -0.00036 -0.00039 0.00045 0.00006 2.20919 R16 2.04354 -0.00020 -0.00019 0.00000 -0.00019 2.04335 R17 2.04469 0.00011 0.00050 -0.00063 -0.00013 2.04457 R18 2.93040 -0.00023 -0.00034 0.00034 0.00000 2.93040 R19 2.06370 0.00059 0.00098 -0.00080 0.00017 2.06387 R20 2.06391 -0.00018 0.00055 -0.00096 -0.00041 2.06350 R21 2.95382 -0.00013 -0.00002 0.00041 0.00038 2.95421 R22 2.87337 -0.00032 0.00005 -0.00092 -0.00086 2.87251 R23 2.88880 -0.00002 -0.00003 0.00005 0.00002 2.88882 R24 2.83592 -0.00090 -0.00092 0.00093 0.00001 2.83593 R25 2.06760 -0.00019 0.00054 -0.00079 -0.00025 2.06734 R26 2.06457 -0.00018 -0.00025 0.00019 -0.00006 2.06452 R27 2.06405 0.00017 0.00036 -0.00030 0.00006 2.06411 R28 2.06579 0.00003 0.00003 -0.00005 -0.00002 2.06577 R29 2.59836 0.00032 0.00011 -0.00005 0.00005 2.59841 R30 2.04188 -0.00008 -0.00002 -0.00007 -0.00009 2.04179 R31 2.76596 0.00018 0.00002 0.00021 0.00022 2.76619 R32 2.69091 0.00051 0.00101 -0.00097 0.00004 2.69095 R33 2.65369 -0.00041 -0.00085 0.00086 0.00001 2.65370 R34 2.65264 -0.00065 -0.00098 0.00086 -0.00012 2.65252 R35 2.61408 0.00027 0.00009 0.00012 0.00021 2.61429 R36 2.05140 0.00015 0.00058 -0.00067 -0.00009 2.05131 R37 2.65433 -0.00052 -0.00069 0.00052 -0.00017 2.65416 R38 2.04987 0.00002 0.00024 -0.00033 -0.00010 2.04978 R39 2.65156 -0.00038 -0.00062 0.00055 -0.00007 2.65149 R40 2.61689 0.00032 0.00014 0.00008 0.00023 2.61711 R41 2.05013 -0.00004 0.00015 -0.00028 -0.00013 2.05000 R42 2.04947 -0.00004 0.00011 -0.00021 -0.00009 2.04938 R43 2.63806 -0.00020 -0.00026 0.00007 -0.00018 2.63788 R44 2.63822 0.00030 0.00006 0.00003 0.00010 2.63832 R45 2.62064 -0.00007 0.00030 -0.00054 -0.00024 2.62040 R46 2.04581 0.00006 -0.00001 0.00011 0.00010 2.04590 R47 2.62107 -0.00014 0.00027 -0.00048 -0.00022 2.62085 R48 2.62798 0.00011 0.00003 0.00011 0.00014 2.62812 R49 2.04809 -0.00003 0.00006 -0.00012 -0.00006 2.04803 R50 2.61829 -0.00009 -0.00018 0.00020 0.00002 2.61831 R51 2.04843 0.00008 0.00021 -0.00022 -0.00001 2.04842 A1 1.55985 -0.00057 -0.00090 0.00080 -0.00010 1.55975 A2 1.85873 -0.00045 0.00267 -0.00457 -0.00190 1.85683 A3 1.91274 0.00064 0.00035 0.00080 0.00115 1.91390 A4 2.10257 -0.00047 -0.00304 0.00346 0.00042 2.10299 A5 2.26394 -0.00017 0.00231 -0.00363 -0.00131 2.26262 A6 1.77846 -0.00152 -0.00182 -0.00027 -0.00209 1.77637 A7 1.78161 -0.00096 -0.00082 -0.00103 -0.00185 1.77976 A8 1.95535 -0.00007 0.00049 -0.00041 0.00008 1.95543 A9 2.01978 0.00160 0.00202 0.00039 0.00241 2.02219 A10 2.11584 -0.00083 -0.00091 -0.00043 -0.00134 2.11450 A11 2.14753 -0.00077 -0.00111 0.00004 -0.00107 2.14646 A12 1.93212 0.00024 0.00024 0.00014 0.00037 1.93250 A13 2.14008 0.00012 0.00004 0.00042 0.00046 2.14054 A14 2.21089 -0.00036 -0.00024 -0.00062 -0.00086 2.21003 A15 1.95668 0.00035 -0.00106 0.00274 0.00168 1.95836 A16 1.90349 -0.00010 0.00231 -0.00356 -0.00125 1.90224 A17 1.86113 -0.00021 -0.00151 0.00106 -0.00045 1.86068 A18 1.93155 -0.00022 -0.00172 0.00233 0.00061 1.93215 A19 1.91685 -0.00002 0.00098 -0.00198 -0.00100 1.91586 A20 1.89181 0.00020 0.00111 -0.00078 0.00033 1.89214 A21 1.91753 -0.00042 0.00071 -0.00200 -0.00129 1.91623 A22 1.92770 -0.00061 -0.00164 0.00264 0.00100 1.92870 A23 1.86391 0.00057 -0.00038 -0.00026 -0.00064 1.86327 A24 1.91035 0.00121 0.00195 -0.00022 0.00173 1.91208 A25 1.91149 -0.00060 -0.00170 0.00233 0.00063 1.91212 A26 1.93243 -0.00019 0.00098 -0.00248 -0.00151 1.93092 A27 1.93696 0.00021 -0.00129 0.00123 -0.00005 1.93691 A28 1.93213 -0.00014 -0.00147 0.00324 0.00177 1.93390 A29 1.88259 -0.00001 0.00109 -0.00176 -0.00067 1.88192 A30 1.92469 -0.00055 -0.00088 -0.00051 -0.00139 1.92331 A31 1.90343 -0.00012 0.00111 -0.00224 -0.00112 1.90231 A32 1.88250 0.00064 0.00161 -0.00012 0.00148 1.88398 A33 1.92327 0.00022 -0.00132 0.00220 0.00088 1.92415 A34 1.93402 0.00005 0.00138 -0.00162 -0.00024 1.93378 A35 1.93169 -0.00016 -0.00029 -0.00005 -0.00033 1.93135 A36 1.89491 -0.00008 0.00057 -0.00080 -0.00023 1.89468 A37 1.89074 -0.00010 -0.00086 0.00081 -0.00005 1.89069 A38 1.88804 0.00007 0.00051 -0.00055 -0.00004 1.88800 A39 1.98550 0.00066 0.00030 -0.00007 0.00023 1.98572 A40 2.13017 0.00111 -0.00066 0.00182 0.00115 2.13133 A41 2.16747 -0.00176 0.00038 -0.00183 -0.00145 2.16603 A42 1.93177 0.00036 0.00048 -0.00007 0.00041 1.93218 A43 2.10410 -0.00014 0.00074 -0.00129 -0.00055 2.10355 A44 2.24716 -0.00022 -0.00124 0.00138 0.00015 2.24731 A45 1.99228 -0.00038 -0.00037 -0.00025 -0.00062 1.99166 A46 2.08859 0.00026 -0.00017 0.00079 0.00062 2.08921 A47 2.20226 0.00012 0.00055 -0.00054 0.00000 2.20227 A48 2.11488 0.00016 0.00081 -0.00094 -0.00013 2.11475 A49 2.09726 0.00015 -0.00004 0.00038 0.00035 2.09761 A50 2.07104 -0.00032 -0.00077 0.00056 -0.00021 2.07083 A51 2.11115 0.00019 0.00043 -0.00031 0.00013 2.11128 A52 2.09627 -0.00019 -0.00109 0.00116 0.00007 2.09633 A53 2.07571 0.00001 0.00064 -0.00083 -0.00019 2.07552 A54 2.09211 0.00024 0.00098 -0.00102 -0.00004 2.09207 A55 2.10090 0.00009 0.00090 -0.00097 -0.00008 2.10082 A56 2.09016 -0.00033 -0.00188 0.00200 0.00012 2.09028 A57 2.09565 0.00017 0.00075 -0.00075 0.00001 2.09566 A58 2.09835 0.00036 0.00130 -0.00135 -0.00005 2.09830 A59 2.08918 -0.00053 -0.00206 0.00210 0.00004 2.08922 A60 2.09272 0.00035 0.00155 -0.00164 -0.00009 2.09263 A61 2.09026 -0.00035 -0.00196 0.00210 0.00014 2.09039 A62 2.10020 -0.00000 0.00041 -0.00046 -0.00004 2.10016 A63 2.11016 0.00007 -0.00014 0.00032 0.00018 2.11033 A64 2.08068 -0.00021 -0.00145 0.00167 0.00022 2.08091 A65 2.09233 0.00014 0.00159 -0.00199 -0.00040 2.09193 A66 2.10475 -0.00074 -0.00090 0.00013 -0.00077 2.10398 A67 2.13587 0.00060 0.00022 0.00035 0.00058 2.13644 A68 2.04205 0.00013 0.00053 -0.00037 0.00017 2.04222 A69 2.09356 0.00002 0.00027 -0.00051 -0.00023 2.09332 A70 2.08856 -0.00006 -0.00109 0.00143 0.00034 2.08890 A71 2.10103 0.00005 0.00079 -0.00090 -0.00010 2.10093 A72 2.07069 0.00006 0.00111 -0.00153 -0.00042 2.07027 A73 2.07511 -0.00004 -0.00009 0.00008 -0.00001 2.07510 A74 2.13739 -0.00001 -0.00102 0.00145 0.00043 2.13782 A75 2.06292 0.00003 0.00076 -0.00105 -0.00029 2.06264 A76 2.09951 -0.00009 -0.00147 0.00195 0.00049 2.09999 A77 2.12075 0.00005 0.00071 -0.00091 -0.00020 2.12055 A78 2.08087 0.00007 -0.00002 0.00011 0.00010 2.08097 A79 2.12038 0.00004 0.00088 -0.00114 -0.00026 2.12012 A80 2.08194 -0.00011 -0.00087 0.00103 0.00016 2.08209 A81 2.08092 0.00058 0.00094 -0.00070 0.00023 2.08115 A82 2.05262 -0.00035 -0.00042 0.00032 -0.00010 2.05252 A83 2.14957 -0.00024 -0.00053 0.00036 -0.00017 2.14940 A84 3.13770 0.00022 0.00193 -0.00067 0.00126 3.13895 A85 3.14435 -0.00008 -0.00116 0.00204 0.00088 3.14522 D1 0.00054 -0.00000 -0.00125 0.00291 0.00166 0.00219 D2 3.13294 -0.00013 0.00108 -0.00539 -0.00432 3.12862 D3 0.00367 0.00002 0.00099 -0.00182 -0.00083 0.00284 D4 -3.12023 -0.00002 0.00160 -0.00296 -0.00136 -3.12159 D5 1.18673 0.00010 -0.02918 0.03733 0.00815 1.19488 D6 -0.92238 -0.00074 -0.03102 0.03721 0.00619 -0.91619 D7 -3.02482 -0.00051 -0.03104 0.03887 0.00783 -3.01699 D8 0.00939 0.00006 0.00152 -0.00160 -0.00007 0.00932 D9 3.06465 0.00007 -0.00225 0.00503 0.00277 3.06743 D10 -0.01191 -0.00008 -0.00157 0.00132 -0.00025 -0.01216 D11 -3.13958 -0.00010 -0.00472 0.00603 0.00132 -3.13826 D12 -3.05674 -0.00008 0.00306 -0.00661 -0.00356 -3.06030 D13 0.09878 -0.00009 -0.00009 -0.00190 -0.00199 0.09678 D14 -1.58065 -0.00004 -0.00531 0.00917 0.00386 -1.57679 D15 2.55718 0.00008 -0.00404 0.00687 0.00283 2.56002 D16 0.51777 0.00001 -0.00570 0.00902 0.00332 0.52109 D17 1.45515 0.00000 -0.01015 0.01765 0.00750 1.46265 D18 -0.69021 0.00012 -0.00888 0.01536 0.00647 -0.68374 D19 -2.72962 0.00005 -0.01054 0.01751 0.00696 -2.72266 D20 -0.00428 -0.00004 -0.00109 0.00145 0.00036 -0.00392 D21 3.12869 -0.00001 -0.00055 0.00085 0.00030 3.12899 D22 -0.00249 0.00000 0.00020 -0.00070 -0.00050 -0.00299 D23 -3.13530 -0.00004 -0.00035 -0.00008 -0.00043 -3.13573 D24 0.00851 0.00004 0.00081 -0.00040 0.00041 0.00893 D25 3.13549 0.00006 0.00412 -0.00534 -0.00122 3.13427 D26 -0.00461 -0.00002 0.00114 -0.00314 -0.00200 -0.00661 D27 -3.13678 0.00010 -0.00124 0.00535 0.00410 -3.13268 D28 0.00761 0.00003 -0.00036 0.00170 0.00135 0.00895 D29 3.13927 0.00004 -0.00016 0.00144 0.00128 3.14054 D30 0.96719 0.00010 -0.02115 0.01778 -0.00337 0.96381 D31 3.08672 -0.00015 -0.02148 0.01963 -0.00185 3.08487 D32 -1.07491 0.00001 -0.02011 0.01790 -0.00221 -1.07712 D33 3.09661 0.00006 -0.02015 0.01679 -0.00337 3.09324 D34 -1.06705 -0.00019 -0.02048 0.01864 -0.00184 -1.06889 D35 1.05451 -0.00004 -0.01911 0.01690 -0.00220 1.05230 D36 -1.09851 0.00015 -0.01924 0.01603 -0.00321 -1.10172 D37 1.02102 -0.00010 -0.01956 0.01788 -0.00168 1.01934 D38 -3.14061 0.00006 -0.01819 0.01614 -0.00205 3.14052 D39 -0.97873 -0.00051 -0.02222 -0.02638 -0.04860 -1.02733 D40 1.16453 -0.00117 -0.02526 -0.02391 -0.04917 1.11535 D41 -3.06279 -0.00048 -0.02351 -0.02328 -0.04679 -3.10958 D42 -3.09211 -0.00038 -0.02333 -0.02543 -0.04876 -3.14087 D43 -0.94886 -0.00104 -0.02637 -0.02296 -0.04933 -0.99819 D44 1.10701 -0.00035 -0.02461 -0.02233 -0.04694 1.06007 D45 1.08219 -0.00031 -0.02311 -0.02661 -0.04971 1.03247 D46 -3.05774 -0.00097 -0.02615 -0.02413 -0.05028 -3.10802 D47 -1.00188 -0.00028 -0.02439 -0.02350 -0.04790 -1.04977 D48 -0.04556 0.00019 0.00406 0.00288 0.00694 -0.03862 D49 3.13163 0.00038 0.00883 -0.00102 0.00782 3.13944 D50 2.03001 -0.00031 0.00377 0.00161 0.00537 2.03538 D51 -1.07599 -0.00012 0.00854 -0.00229 0.00625 -1.06974 D52 -2.14497 0.00069 0.00571 0.00126 0.00697 -2.13799 D53 1.03222 0.00088 0.01049 -0.00264 0.00786 1.04007 D54 1.01732 -0.00017 -0.00423 0.00793 0.00371 1.02103 D55 3.11498 -0.00009 -0.00348 0.00732 0.00384 3.11881 D56 -1.07364 -0.00008 -0.00213 0.00554 0.00342 -1.07022 D57 -1.13022 0.00025 -0.00086 0.00331 0.00245 -1.12777 D58 0.96743 0.00032 -0.00012 0.00270 0.00258 0.97002 D59 3.06200 0.00034 0.00124 0.00092 0.00216 3.06417 D60 3.08886 -0.00013 -0.00297 0.00512 0.00214 3.09100 D61 -1.09667 -0.00006 -0.00223 0.00450 0.00227 -1.09440 D62 0.99790 -0.00005 -0.00087 0.00273 0.00185 0.99975 D63 2.33641 0.00005 -0.00278 -0.00100 -0.00377 2.33264 D64 -0.81535 -0.00008 -0.00020 -0.01017 -0.01037 -0.82572 D65 -1.79641 -0.00016 -0.00603 0.00245 -0.00358 -1.79999 D66 1.33501 -0.00029 -0.00345 -0.00673 -0.01018 1.32484 D67 0.28049 -0.00024 -0.00422 -0.00062 -0.00484 0.27565 D68 -2.87127 -0.00037 -0.00164 -0.00980 -0.01144 -2.88271 D69 -0.00710 -0.00003 -0.00059 0.00051 -0.00008 -0.00718 D70 -3.13799 -0.00005 -0.00080 0.00079 -0.00001 -3.13800 D71 3.11496 0.00001 -0.00123 0.00173 0.00050 3.11546 D72 -0.01593 -0.00001 -0.00144 0.00201 0.00056 -0.01537 D73 2.99694 0.00004 -0.00423 0.00737 0.00314 3.00007 D74 -0.14756 0.00005 -0.00427 0.00758 0.00331 -0.14425 D75 -0.15589 0.00006 -0.00401 0.00707 0.00306 -0.15283 D76 2.98280 0.00007 -0.00405 0.00728 0.00323 2.98603 D77 3.13321 0.00001 -0.00065 0.00110 0.00045 3.13366 D78 -0.01955 -0.00000 -0.00199 0.00276 0.00077 -0.01878 D79 -0.00553 -0.00000 -0.00061 0.00089 0.00028 -0.00525 D80 3.12490 -0.00002 -0.00196 0.00255 0.00059 3.12550 D81 -3.13470 -0.00001 0.00060 -0.00100 -0.00041 -3.13511 D82 0.00015 0.00002 0.00077 -0.00097 -0.00020 -0.00005 D83 0.00406 0.00000 0.00056 -0.00080 -0.00024 0.00383 D84 3.13892 0.00003 0.00073 -0.00077 -0.00003 3.13889 D85 0.00300 -0.00000 0.00011 -0.00017 -0.00006 0.00294 D86 3.13919 -0.00001 -0.00023 0.00017 -0.00006 3.13913 D87 -3.12756 0.00001 0.00145 -0.00182 -0.00037 -3.12793 D88 0.00863 0.00001 0.00111 -0.00148 -0.00037 0.00826 D89 3.14117 -0.00000 0.00049 -0.00078 -0.00029 3.14088 D90 0.00106 0.00000 0.00046 -0.00066 -0.00020 0.00086 D91 0.00494 0.00001 0.00082 -0.00111 -0.00029 0.00465 D92 -3.13516 0.00001 0.00079 -0.00099 -0.00021 -3.13537 D93 3.14059 0.00000 -0.00054 0.00087 0.00033 3.14091 D94 0.00110 -0.00001 -0.00090 0.00110 0.00021 0.00130 D95 -0.00250 -0.00000 -0.00051 0.00075 0.00024 -0.00225 D96 3.14120 -0.00002 -0.00086 0.00098 0.00012 3.14132 D97 -0.00011 -0.00000 -0.00000 -0.00002 -0.00002 -0.00013 D98 -3.13492 -0.00002 -0.00016 -0.00006 -0.00023 -3.13515 D99 3.13937 0.00001 0.00035 -0.00024 0.00010 3.13947 D100 0.00456 -0.00001 0.00019 -0.00029 -0.00010 0.00445 D101 -3.10503 0.00005 0.00263 -0.00244 0.00020 -3.10484 D102 0.02684 0.00007 0.00031 0.00059 0.00089 0.02773 D103 0.00283 -0.00012 -0.00190 0.00127 -0.00063 0.00220 D104 3.13469 -0.00011 -0.00422 0.00429 0.00007 3.13476 D105 -0.02480 0.00023 -0.00212 0.00530 0.00318 -0.02163 D106 3.10347 -0.00008 -0.00299 0.00306 0.00007 3.10354 D107 -3.13201 0.00043 0.00252 0.00152 0.00405 -3.12797 D108 -0.00374 0.00012 0.00166 -0.00072 0.00094 -0.00280 D109 3.13950 0.00005 0.00094 -0.00068 0.00025 3.13975 D110 0.00018 0.00003 0.00091 -0.00109 -0.00018 -0.00000 D111 0.00770 0.00004 0.00329 -0.00374 -0.00045 0.00725 D112 -3.13162 0.00002 0.00326 -0.00415 -0.00089 -3.13250 D113 3.14142 0.00005 0.00043 -0.00014 0.00029 -3.14148 D114 -0.00018 -0.00004 -0.00066 0.00032 -0.00034 -0.00052 D115 -0.00245 0.00007 0.00046 0.00026 0.00072 -0.00173 D116 3.13913 -0.00002 -0.00063 0.00073 0.00010 3.13923 D117 0.00159 -0.00007 -0.00074 0.00032 -0.00042 0.00117 D118 3.14159 -0.00014 -0.00077 -0.00062 -0.00139 3.14020 D119 -3.13999 0.00002 0.00037 -0.00015 0.00021 -3.13978 D120 0.00001 -0.00005 0.00034 -0.00110 -0.00076 -0.00075 D121 3.13001 -0.00033 -0.00118 -0.00230 -0.00347 3.12654 D122 0.00154 -0.00003 -0.00034 -0.00008 -0.00042 0.00112 D123 -0.01002 -0.00026 -0.00115 -0.00137 -0.00252 -0.01255 D124 -3.13850 0.00004 -0.00031 0.00084 0.00053 -3.13797 Item Value Threshold Converged? Maximum Force 0.001762 0.000002 NO RMS Force 0.000384 0.000001 NO Maximum Displacement 0.254452 0.000006 NO RMS Displacement 0.064201 0.000004 NO Predicted change in Energy=-1.514116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944733 8.005625 6.703073 2 9 0 -2.023674 10.795937 2.875265 3 9 0 2.351978 9.512011 -0.069856 4 8 0 1.114785 8.398451 4.420497 5 7 0 1.142707 11.186188 5.037773 6 7 0 2.207645 10.920382 5.839781 7 7 0 2.708533 12.571369 4.356000 8 7 0 -0.470722 7.349682 6.505528 9 7 0 3.684102 4.169777 12.065866 10 6 0 3.109196 11.780280 5.386375 11 6 0 1.466061 12.160734 4.161794 12 6 0 -0.063119 10.392209 5.131425 13 6 0 -0.036826 9.171596 4.175348 14 6 0 -1.327030 8.314268 4.385754 15 6 0 -1.334101 7.099317 3.457983 16 6 0 -1.447788 7.874998 5.815645 17 6 0 -2.174954 7.311582 8.066516 18 6 0 -0.858502 7.027376 7.789277 19 6 0 2.912920 4.660694 11.337197 20 6 0 0.107855 6.425348 8.709299 21 6 0 -0.199386 6.239883 10.066942 22 6 0 0.713550 5.661949 10.930881 23 6 0 1.969558 5.255256 10.451582 24 6 0 2.290115 5.439343 9.098044 25 6 0 1.367239 6.017563 8.242499 26 6 0 0.057137 9.653906 2.736894 27 6 0 1.171523 9.343227 1.955760 28 6 0 1.264307 9.826324 0.659293 29 6 0 0.281494 10.621033 0.088332 30 6 0 -0.835331 10.936620 0.854666 31 6 0 -0.926169 10.452297 2.149630 32 1 0 4.095063 11.841092 5.826339 33 1 0 0.769085 12.538399 3.425463 34 1 0 0.995122 7.998673 5.300025 35 1 0 -2.189967 8.945097 4.152927 36 1 0 -2.726880 7.137719 8.978965 37 1 0 -1.160637 6.560213 10.456448 38 1 0 0.466887 5.525406 11.978296 39 1 0 3.259999 5.125857 8.726736 40 1 0 1.613426 6.154055 7.195186 41 1 0 1.963309 8.732165 2.370246 42 1 0 0.391164 10.981399 -0.927872 43 1 0 -1.634707 11.554696 0.462253 44 1 0 -0.925145 11.028964 4.921053 45 1 0 -0.131698 10.049630 6.165981 46 1 0 -0.451784 6.480811 3.638294 47 1 0 -2.225439 6.490077 3.623565 48 1 0 -1.325527 7.413530 2.410989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825588 0.000000 3 F 8.729084 5.428494 0.000000 4 O 4.673772 4.240944 4.788938 0.000000 5 N 5.440254 3.854180 5.509363 2.855396 0.000000 6 N 5.982314 5.167969 6.076854 3.093355 1.359398 7 N 7.636373 5.266737 5.392124 4.467375 2.198944 8 N 2.567103 5.240911 7.475224 2.821543 4.413189 9 N 9.349585 12.686680 13.326281 9.106851 10.250990 10 C 7.254775 5.798358 5.957254 4.043187 2.083638 11 C 6.571007 3.961828 5.070251 3.787492 1.349681 12 C 4.058270 3.016128 5.801790 2.422385 1.446786 13 C 4.025518 2.876850 4.883035 1.408566 2.488706 14 C 2.842919 2.987569 5.901029 2.443513 3.843521 15 C 3.734452 3.805269 5.643928 2.934489 5.033172 16 C 1.745117 4.184419 7.194245 2.964325 4.275480 17 C 1.712669 6.254015 9.567422 5.029625 5.932346 18 C 2.547385 6.301365 8.845709 4.137921 5.373204 19 C 8.183872 11.559216 12.408497 8.065040 9.241129 20 C 3.980014 7.594828 9.572729 4.827098 6.100542 21 C 4.687258 8.706656 10.953125 6.186178 7.180507 22 C 6.062196 9.936960 11.769606 7.073509 8.088888 23 C 6.765065 10.200276 11.356358 6.854509 8.072729 24 C 6.302803 9.274959 10.031991 5.658372 7.129416 25 C 4.991526 7.945965 9.070619 4.509996 6.085669 26 C 5.240097 2.377637 3.628261 2.351447 2.969915 27 C 6.424151 3.628380 2.350549 2.640218 3.591120 28 C 7.586715 4.081851 1.346654 4.025896 4.586405 29 C 7.810486 3.620965 2.354115 4.939827 5.055497 30 C 6.873439 2.348355 3.611536 4.791701 4.633929 31 C 5.549293 1.359836 4.068968 3.679757 3.627701 32 H 8.064626 6.873145 6.574806 4.765524 3.125243 33 H 6.714254 3.337423 4.886904 4.271857 2.137197 34 H 4.182230 4.776744 5.741678 0.973505 3.201688 35 H 2.820554 2.255145 6.227564 3.360328 4.112439 36 H 2.445487 7.150678 10.644868 6.093231 6.848123 37 H 4.400004 8.726999 11.482798 6.707411 7.487795 38 H 6.754155 10.809559 12.829830 8.111380 8.981761 39 H 7.133511 9.711165 9.871315 5.818549 7.403984 40 H 4.944420 7.310081 8.037547 3.603450 5.495304 41 H 6.587118 4.517769 2.591008 2.243855 3.716358 42 H 8.843911 4.508846 2.596168 5.983335 6.016285 43 H 7.297938 2.559227 4.511027 5.761014 5.365185 44 H 4.049062 2.333734 6.160345 3.366224 2.077102 45 H 3.518464 3.868509 6.733747 2.706811 2.046637 46 H 4.234704 4.655466 5.549742 2.596791 5.161542 47 H 3.506798 4.375054 6.612579 3.928624 5.949609 48 H 4.625406 3.484773 4.907369 3.311090 5.217770 6 7 8 9 10 6 N 0.000000 7 N 2.275577 0.000000 8 N 4.512956 6.480290 0.000000 9 N 9.301329 11.444672 7.634901 0.000000 10 C 1.325818 1.359421 5.805042 10.142281 0.000000 11 C 2.214511 1.322903 5.691260 11.456415 2.084282 12 C 2.436618 3.609997 3.363224 10.042251 3.472078 13 C 3.296399 4.373568 2.989544 10.056031 4.262543 14 C 4.626009 5.865967 2.481357 10.063418 5.717918 15 C 5.728653 6.862411 3.177363 10.385577 6.735948 16 C 4.757851 6.439059 1.306352 8.895517 6.016777 17 C 6.098276 8.079712 2.311395 7.758497 7.421231 18 C 5.325157 7.432832 1.379227 6.862239 6.641285 19 C 8.360783 10.552614 6.482647 1.169051 9.281127 20 C 5.731369 7.967956 2.458811 5.398489 6.980342 21 C 6.750538 9.008805 3.740180 4.833479 7.971852 22 C 7.470123 9.744183 4.882079 3.512684 8.597362 23 C 7.308834 9.551320 5.090474 2.593037 8.338527 24 C 6.376902 8.574839 4.241786 3.516101 7.392893 25 C 5.524217 7.736687 2.858271 4.837385 6.663390 26 C 3.982029 4.261807 4.448672 11.413161 4.566868 27 C 4.318169 4.306327 5.231785 11.631504 4.632809 28 C 5.378133 4.825631 6.581987 12.960009 5.437542 29 C 6.072794 5.282738 7.242097 14.023472 6.116290 30 C 5.840491 5.243159 6.703081 13.853030 6.066913 31 C 4.863857 4.750747 5.367262 12.611756 5.340807 32 H 2.100055 2.148875 6.440532 9.896952 1.081296 33 H 3.242894 2.151382 6.160090 12.376902 3.145797 34 H 3.209039 4.973581 2.005773 8.226035 4.333279 35 H 5.107467 6.098064 3.322031 10.950935 6.135208 36 H 6.965095 8.968839 3.354559 7.709626 8.277672 37 H 7.188186 9.397869 4.087666 5.637013 8.437192 38 H 8.355679 10.619320 5.844509 3.492259 9.463544 39 H 6.558847 8.651190 4.878262 3.499106 7.447288 40 H 4.990801 7.102264 2.499764 5.652308 6.096189 41 H 4.109218 4.386123 4.993628 10.852721 4.438592 42 H 7.007457 5.984774 8.317912 15.035919 6.920667 43 H 6.639566 5.921032 7.453736 14.746884 6.841234 44 H 3.266531 3.987721 4.031647 10.924374 4.130001 45 H 2.517368 4.207388 2.742253 9.161967 3.755839 46 H 5.623958 6.899102 2.996051 9.668009 6.619723 47 H 6.647665 7.865282 3.481905 10.563091 7.716999 48 H 6.044662 6.830814 4.183302 11.350549 6.898420 11 12 13 14 15 11 C 0.000000 12 C 2.531058 0.000000 13 C 3.345714 1.550700 0.000000 14 C 4.758867 2.543882 1.563300 0.000000 15 C 5.827023 3.906269 2.547915 1.528696 0.000000 16 C 5.439970 2.953272 2.522410 1.500710 2.484588 17 C 7.212359 4.750250 4.813775 3.907988 4.689421 18 C 6.701760 4.361068 4.281742 3.668730 4.357921 19 C 10.480000 8.956489 8.963332 8.924592 9.277181 20 C 7.444406 5.344755 5.302784 4.931527 5.487239 21 C 8.526486 6.451334 6.582723 6.152280 6.760513 22 C 9.413873 7.524113 7.649700 7.351017 7.880552 23 C 9.354173 7.669689 7.665142 7.551114 7.951424 24 C 8.379900 6.767767 6.601311 6.599592 6.906573 25 C 7.375667 5.555380 5.334889 5.235306 5.599913 26 C 3.209299 2.508651 1.520066 2.535603 2.996904 27 C 3.590499 3.565046 2.533010 3.634060 3.683743 28 C 4.213988 4.699176 3.805820 4.784125 4.692650 29 C 4.512978 5.060030 4.348091 5.135791 5.134898 30 C 4.210933 4.379881 3.844457 4.425729 4.663788 31 C 3.562349 3.104765 2.556299 3.119633 3.622247 32 H 3.128023 4.457875 5.188881 6.626678 7.587447 33 H 1.081938 2.865135 3.542200 4.812394 5.831643 34 H 4.340518 2.622464 1.924984 2.515529 3.102780 35 H 4.868977 2.752284 2.165137 1.093990 2.149967 36 H 8.125058 5.700078 5.869222 4.943828 5.694079 37 H 8.825420 6.651662 6.894525 6.321212 7.021341 38 H 10.301632 8.417026 8.627538 8.285082 8.849660 39 H 8.575919 7.190538 6.924752 7.074668 7.263612 40 H 6.730778 5.003185 4.576931 4.604965 4.852641 41 H 3.900255 3.806083 2.729842 3.881139 3.836962 42 H 5.333943 6.104801 5.431521 6.188732 6.105967 43 H 4.865044 5.061860 4.692491 5.097931 5.377282 44 H 2.752316 1.092154 2.189749 2.796002 4.213067 45 H 3.320596 1.091957 2.177743 2.758534 4.181312 46 H 6.017783 4.204704 2.775057 2.164790 1.092495 47 H 6.787725 4.709130 3.505001 2.171576 1.092279 48 H 5.778774 4.226934 2.804373 2.170490 1.093160 16 17 18 19 20 16 C 0.000000 17 C 2.431590 0.000000 18 C 2.227318 1.375021 0.000000 19 C 7.735313 6.603864 5.693201 0.000000 20 C 3.590925 2.531758 1.463804 4.229449 0.000000 21 C 4.722884 3.008838 2.498466 3.714006 1.404275 22 C 5.977843 4.389684 3.769007 2.450476 2.425916 23 C 6.327180 5.205189 4.269215 1.423991 2.805459 24 C 5.538815 4.950371 3.761450 2.451120 2.426023 25 C 4.155005 3.775260 2.485771 3.715828 1.403653 26 C 3.861090 6.234868 5.767463 10.346636 6.789387 27 C 4.890317 7.257261 6.596521 10.628732 7.433418 28 C 6.144193 8.545140 7.948403 11.975780 8.815136 29 C 6.582799 8.979868 8.574294 12.999500 9.589317 30 C 5.861736 8.182070 7.960625 12.779675 9.106944 31 C 4.511566 6.814185 6.598507 11.519231 7.766260 32 H 6.815659 8.052824 7.180723 9.128260 7.317074 33 H 5.689886 7.584613 7.215489 11.368808 8.107129 34 H 2.499794 4.263210 3.252033 7.160133 3.858205 35 H 2.112007 4.240847 4.321285 9.798434 5.691191 36 H 3.490880 1.080468 2.217740 6.595776 2.935288 37 H 4.831993 2.702807 2.724578 4.580148 2.163282 38 H 6.867665 5.046956 4.643323 2.672416 3.409566 39 H 6.180250 5.895083 4.632133 2.674201 3.409545 40 H 3.773037 4.055972 2.688133 4.590759 2.152413 41 H 4.923525 7.182672 6.343092 9.893678 6.996264 42 H 7.648954 10.047465 9.653220 14.026493 10.663627 43 H 6.498764 8.724719 8.647798 13.655497 9.867143 44 H 3.319782 5.027414 4.923805 9.821024 6.050717 45 H 2.565902 3.909455 3.506758 8.065470 4.434104 46 H 2.770675 4.823758 4.206520 8.596928 5.102094 47 H 2.707021 4.518543 4.417053 9.447195 5.595814 48 H 3.437962 5.719869 5.412320 10.257667 6.534508 21 22 23 24 25 21 C 0.000000 22 C 1.383420 0.000000 23 C 2.412832 1.404522 0.000000 24 C 2.788771 2.427839 1.403107 0.000000 25 C 2.415023 2.789474 2.413285 1.384917 0.000000 26 C 8.090176 9.138272 9.084155 7.950658 6.726890 27 C 8.792122 9.711558 9.461890 8.216069 7.114875 28 C 10.173929 11.097337 10.829634 9.566107 8.486594 29 C 10.908638 11.930635 11.791440 10.585810 9.426623 30 C 10.360009 11.478296 11.499830 10.389502 9.144863 31 C 8.997582 10.136394 10.213564 9.151757 7.877160 32 H 8.233987 8.699011 8.323694 7.412441 6.869668 33 H 9.204264 10.179388 10.190763 9.213485 8.129141 34 H 5.219549 6.102959 5.917297 4.759425 3.566711 35 H 6.801189 8.071564 8.401763 7.537614 6.160258 36 H 2.894482 4.221899 5.269611 5.298009 4.308009 37 H 1.085509 2.131794 3.391321 3.874184 3.403850 38 H 2.146549 1.084695 2.159133 3.409900 3.874149 39 H 3.873572 3.410287 2.158027 1.084813 2.147595 40 H 3.397151 3.873934 3.396879 2.142333 1.084483 41 H 8.374237 9.180011 8.797552 7.497516 6.496747 42 H 11.988189 13.001174 12.836356 11.612037 10.473209 43 H 11.070566 12.240546 12.347484 11.286216 10.010183 44 H 7.066979 8.222421 8.503044 7.683034 6.434374 45 H 5.453095 6.532263 6.765181 5.976363 4.776642 46 H 6.438110 7.430367 7.333878 6.197704 4.972137 47 H 6.759037 7.919616 8.108304 7.173854 5.870703 48 H 7.826829 8.933892 8.953595 7.854106 6.573144 26 27 28 29 30 26 C 0.000000 27 C 1.395904 0.000000 28 C 2.409028 1.386657 0.000000 29 C 2.828525 2.431507 1.386896 0.000000 30 C 2.446352 2.789044 2.383151 1.390741 0.000000 31 C 1.396137 2.380742 2.722340 2.394967 1.385550 32 H 5.534736 5.455987 6.226623 6.996897 7.060055 33 H 3.049803 3.539930 3.905419 3.879495 3.427658 34 H 3.192061 3.608747 4.994914 5.877736 5.634120 35 H 2.749005 4.035550 4.991398 5.043591 4.084081 36 H 7.283226 8.329899 9.611197 10.011350 9.165905 37 H 8.405082 9.243691 10.608114 11.227993 10.557129 38 H 10.129951 10.748186 12.134810 12.937195 12.438333 39 H 8.163317 8.245851 9.547817 10.662573 10.606893 40 H 5.877699 6.149608 7.505021 8.499135 8.310928 41 H 2.148844 1.082646 2.147824 3.406384 3.871561 42 H 3.912075 3.407037 2.148411 1.083773 2.164195 43 H 3.413112 3.872477 3.380884 2.164109 1.083978 44 H 2.761559 4.003833 4.939903 4.997757 4.068426 45 H 3.457006 4.463558 5.685272 6.118418 5.430646 46 H 3.337672 3.695873 4.797070 5.502851 5.267820 47 H 4.000769 4.739345 5.665314 5.987269 5.419497 48 H 2.652783 3.188452 3.949337 4.273796 3.882602 31 32 33 34 35 31 C 0.000000 32 H 6.376496 0.000000 33 H 2.975475 4.160838 0.000000 34 H 4.431323 4.964959 4.916725 0.000000 35 H 2.807497 7.119599 4.711370 3.515160 0.000000 36 H 7.801846 8.865645 8.498852 5.303691 5.181267 37 H 9.176411 8.771999 9.428535 5.771062 6.817739 38 H 11.082308 9.534050 11.064553 7.141105 8.943688 39 H 9.442102 7.362337 9.447429 5.012493 8.075175 40 H 7.098032 6.354105 7.462142 2.715980 5.613470 41 H 3.369957 5.114135 4.126387 3.171593 4.524709 42 H 3.389149 7.750955 4.638815 6.931676 6.051717 43 H 2.136481 7.854024 3.940368 6.554795 4.554052 44 H 2.830783 5.165422 2.717645 3.607451 2.555834 45 H 4.113928 4.603281 3.809963 2.495201 3.083642 46 H 4.267771 7.361655 6.183056 2.675592 3.059221 47 H 4.422644 8.569382 6.751934 3.931717 2.511694 48 H 3.076021 7.787857 5.628573 3.751578 2.475339 36 37 38 39 40 36 H 0.000000 37 H 2.229257 0.000000 38 H 4.668585 2.456763 0.000000 39 H 6.320912 4.958962 4.305085 0.000000 40 H 4.794550 4.300723 4.958618 2.472659 0.000000 41 H 8.259255 8.936614 10.239004 7.422387 5.481707 42 H 11.074362 12.310878 14.012236 11.650281 9.527919 43 H 9.655926 11.182734 13.167698 11.558105 9.222238 44 H 5.903785 7.117990 9.057129 8.175899 5.948172 45 H 4.809061 5.625198 7.389852 6.504200 4.390925 46 H 5.842118 6.855362 8.444666 6.442474 4.125935 47 H 5.417673 6.915707 8.830670 7.615344 5.254166 48 H 6.721470 8.092264 9.915196 8.133213 5.754325 41 42 43 44 45 41 H 0.000000 42 H 4.290487 0.000000 43 H 4.955082 2.522948 0.000000 44 H 4.486097 5.995403 4.545412 0.000000 45 H 4.531266 7.173865 6.087428 1.771581 0.000000 46 H 3.536837 6.466509 6.101709 4.749235 4.384989 47 H 4.913591 6.908992 5.999436 4.896502 4.849541 48 H 3.543572 5.179259 4.587202 4.419512 4.740698 46 47 48 46 H 0.000000 47 H 1.773740 0.000000 48 H 1.771911 1.770013 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366225 0.0717305 0.0646481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3248866617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.023341 -0.000545 -0.001743 Rot= 1.000000 -0.000169 -0.000365 0.000626 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3288 2999. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27969849 A.U. after 11 cycles NFock= 11 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 -0.000125278 0.000382388 -0.000212147 2 9 -0.000286520 0.000227739 0.000250420 3 9 -0.000781238 0.000230002 0.000418289 4 8 -0.000951669 0.000226920 0.000267180 5 7 -0.000110037 -0.000913347 0.000676998 6 7 -0.000156745 -0.000540650 0.000220163 7 7 -0.000726266 -0.000150540 -0.000245040 8 7 -0.000229546 0.000206141 0.000232993 9 7 -0.000227943 0.000251428 -0.000298860 10 6 -0.000961490 0.000172497 -0.000505759 11 6 0.001254125 0.000815384 0.000156286 12 6 0.000865582 0.000012364 -0.000239827 13 6 0.000328681 -0.000069937 0.000071998 14 6 0.000328215 0.000044140 0.000183109 15 6 0.000020913 -0.000102559 0.000138247 16 6 0.000024309 -0.000160976 -0.000208494 17 6 0.000050605 -0.000070532 -0.000123245 18 6 0.000296343 -0.000105520 -0.000046161 19 6 0.000474631 -0.000537069 0.000662970 20 6 0.000184698 -0.000029147 0.000031154 21 6 0.000393999 -0.000156546 -0.000448157 22 6 0.000221801 0.000060383 -0.000589109 23 6 0.000101720 0.000049988 -0.000000491 24 6 -0.000656891 0.000169001 0.000372433 25 6 -0.000345380 0.000124970 0.000128291 26 6 -0.000004422 -0.000020554 -0.000275033 27 6 -0.000058202 -0.000043336 0.000121822 28 6 0.000823006 -0.000178777 -0.000514462 29 6 0.000028639 -0.000083258 0.000003705 30 6 0.000047304 -0.000069381 0.000109142 31 6 0.000311591 0.000141722 -0.000124308 32 1 -0.000054840 -0.000007222 -0.000027075 33 1 0.000013954 0.000016656 -0.000274252 34 1 0.000411111 -0.000100871 -0.000225700 35 1 -0.000145256 0.000146664 -0.000044171 36 1 0.000048019 -0.000035065 -0.000019078 37 1 -0.000171636 0.000124803 -0.000016529 38 1 0.000180587 -0.000086660 0.000083249 39 1 0.000052020 -0.000033926 0.000159828 40 1 -0.000162680 0.000101162 -0.000085929 41 1 -0.000036111 0.000119867 0.000083227 42 1 0.000088594 -0.000032203 0.000013575 43 1 -0.000106330 0.000016971 0.000045599 44 1 -0.000295114 0.000229717 -0.000348634 45 1 -0.000000101 -0.000210248 0.000358598 46 1 0.000072412 0.000085247 -0.000019808 47 1 -0.000075586 -0.000179552 0.000027455 48 1 0.000046423 -0.000038278 0.000075542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254125 RMS 0.000317271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305151 RMS 0.000223686 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= -1.33D-04 DEPred=-1.51D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 3.7109D-01 4.5168D-01 Trust test= 8.78D-01 RLast= 1.51D-01 DXMaxT set to 3.71D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00240 0.00384 0.00471 0.00692 0.00781 Eigenvalues --- 0.01091 0.01203 0.01294 0.01461 0.01531 Eigenvalues --- 0.01688 0.01713 0.01765 0.01799 0.01805 Eigenvalues --- 0.01979 0.02049 0.02050 0.02124 0.02133 Eigenvalues --- 0.02155 0.02172 0.02173 0.02176 0.02197 Eigenvalues --- 0.02208 0.02211 0.02218 0.02230 0.02236 Eigenvalues --- 0.02244 0.02255 0.02260 0.02319 0.02331 Eigenvalues --- 0.02435 0.02484 0.02520 0.04221 0.04510 Eigenvalues --- 0.04898 0.05313 0.05404 0.05600 0.05642 Eigenvalues --- 0.05897 0.06506 0.07299 0.09548 0.12617 Eigenvalues --- 0.15746 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16071 0.16288 0.16489 Eigenvalues --- 0.17585 0.18810 0.19265 0.21953 0.22024 Eigenvalues --- 0.22383 0.22837 0.23245 0.23518 0.23732 Eigenvalues --- 0.23767 0.24381 0.24618 0.24932 0.24985 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25218 Eigenvalues --- 0.26575 0.27299 0.28126 0.29189 0.29553 Eigenvalues --- 0.30102 0.31667 0.33634 0.34057 0.34431 Eigenvalues --- 0.34481 0.34525 0.34604 0.34794 0.34935 Eigenvalues --- 0.35297 0.35397 0.35401 0.35449 0.35495 Eigenvalues --- 0.35531 0.35691 0.35758 0.35927 0.36019 Eigenvalues --- 0.36587 0.39807 0.41448 0.41941 0.42273 Eigenvalues --- 0.42977 0.43027 0.44290 0.45142 0.46025 Eigenvalues --- 0.46415 0.46661 0.46722 0.46935 0.47195 Eigenvalues --- 0.47691 0.48022 0.48449 0.48843 0.51015 Eigenvalues --- 0.52753 0.52862 0.53534 0.56153 0.58750 Eigenvalues --- 0.62871 0.64708 1.22491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.53382185D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60460 0.15121 0.23117 0.01302 Iteration 1 RMS(Cart)= 0.01950154 RMS(Int)= 0.00004366 Iteration 2 RMS(Cart)= 0.00010505 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00011 0.00078 -0.00074 0.00004 3.29783 R2 3.23647 0.00028 0.00025 0.00031 0.00056 3.23703 R3 2.56972 0.00042 0.00034 0.00018 0.00053 2.57024 R4 2.54481 -0.00091 -0.00115 -0.00006 -0.00121 2.54359 R5 2.66180 -0.00050 -0.00090 -0.00001 -0.00091 2.66089 R6 1.83966 -0.00021 -0.00060 0.00017 -0.00043 1.83923 R7 2.56889 -0.00058 0.00012 -0.00070 -0.00058 2.56831 R8 2.55053 0.00071 0.00050 0.00046 0.00095 2.55148 R9 2.73403 -0.00095 -0.00113 -0.00040 -0.00153 2.73250 R10 2.50543 -0.00000 -0.00001 -0.00002 -0.00002 2.50541 R11 2.56893 -0.00016 -0.00017 -0.00007 -0.00024 2.56869 R12 2.49993 -0.00131 -0.00056 -0.00086 -0.00142 2.49850 R13 2.46865 -0.00015 -0.00040 0.00015 -0.00025 2.46840 R14 2.60636 -0.00035 -0.00023 -0.00020 -0.00043 2.60593 R15 2.20919 -0.00044 -0.00013 -0.00010 -0.00022 2.20896 R16 2.04335 -0.00006 0.00005 -0.00017 -0.00012 2.04323 R17 2.04457 0.00018 0.00019 0.00012 0.00031 2.04487 R18 2.93040 -0.00060 -0.00012 -0.00083 -0.00095 2.92945 R19 2.06387 0.00043 0.00018 0.00055 0.00073 2.06460 R20 2.06350 0.00041 0.00032 0.00025 0.00056 2.06406 R21 2.95421 -0.00041 -0.00029 -0.00032 -0.00061 2.95360 R22 2.87251 -0.00002 0.00049 -0.00055 -0.00006 2.87245 R23 2.88882 0.00005 -0.00002 0.00008 0.00006 2.88888 R24 2.83593 -0.00044 -0.00037 -0.00039 -0.00076 2.83517 R25 2.06734 0.00021 0.00021 0.00013 0.00034 2.06768 R26 2.06452 0.00001 -0.00004 -0.00001 -0.00005 2.06447 R27 2.06411 0.00017 0.00006 0.00022 0.00027 2.06438 R28 2.06577 -0.00008 0.00002 -0.00011 -0.00009 2.06568 R29 2.59841 0.00008 0.00003 0.00007 0.00010 2.59851 R30 2.04179 -0.00003 0.00004 -0.00009 -0.00005 2.04174 R31 2.76619 0.00001 -0.00011 0.00013 0.00002 2.76621 R32 2.69095 0.00051 0.00023 0.00048 0.00071 2.69166 R33 2.65370 -0.00042 -0.00021 -0.00034 -0.00056 2.65314 R34 2.65252 -0.00061 -0.00019 -0.00057 -0.00076 2.65176 R35 2.61429 0.00017 -0.00008 0.00025 0.00017 2.61445 R36 2.05131 0.00018 0.00019 0.00014 0.00033 2.05164 R37 2.65416 -0.00044 -0.00009 -0.00046 -0.00054 2.65362 R38 2.04978 0.00005 0.00011 -0.00000 0.00010 2.04988 R39 2.65149 -0.00034 -0.00012 -0.00032 -0.00044 2.65105 R40 2.61711 0.00022 -0.00007 0.00030 0.00022 2.61734 R41 2.05000 0.00000 0.00010 -0.00007 0.00003 2.05003 R42 2.04938 0.00006 0.00007 0.00001 0.00008 2.04946 R43 2.63788 -0.00016 0.00004 -0.00024 -0.00020 2.63768 R44 2.63832 -0.00000 0.00000 0.00002 0.00002 2.63834 R45 2.62040 0.00001 0.00019 -0.00013 0.00006 2.62046 R46 2.04590 -0.00006 -0.00005 -0.00001 -0.00007 2.04584 R47 2.62085 -0.00007 0.00016 -0.00018 -0.00002 2.62084 R48 2.62812 0.00014 -0.00007 0.00020 0.00013 2.62825 R49 2.04803 -0.00001 0.00004 -0.00005 -0.00001 2.04803 R50 2.61831 -0.00012 -0.00005 -0.00008 -0.00013 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3.13923 -0.00000 -0.00025 0.00000 -0.00025 3.13898 D117 0.00117 -0.00004 -0.00012 -0.00085 -0.00098 0.00019 D118 3.14020 -0.00005 0.00024 -0.00151 -0.00128 3.13892 D119 -3.13978 0.00001 0.00000 0.00028 0.00028 -3.13950 D120 -0.00075 0.00000 0.00036 -0.00038 -0.00002 -0.00077 D121 3.12654 -0.00007 0.00091 -0.00280 -0.00189 3.12464 D122 0.00112 -0.00003 0.00006 -0.00088 -0.00081 0.00031 D123 -0.01255 -0.00006 0.00056 -0.00216 -0.00160 -0.01415 D124 -3.13797 -0.00002 -0.00029 -0.00024 -0.00052 -3.13849 Item Value Threshold Converged? Maximum Force 0.001305 0.000002 NO RMS Force 0.000224 0.000001 NO Maximum Displacement 0.082064 0.000006 NO RMS Displacement 0.019510 0.000004 NO Predicted change in Energy=-2.774000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947923 8.000242 6.691909 2 9 0 -2.016241 10.819957 2.890622 3 9 0 2.331859 9.515916 -0.086221 4 8 0 1.111679 8.388109 4.403850 5 7 0 1.144578 11.163533 5.048265 6 7 0 2.202537 10.886306 5.855105 7 7 0 2.721724 12.543998 4.383418 8 7 0 -0.472162 7.348919 6.498907 9 7 0 3.694282 4.204946 12.071159 10 6 0 3.110477 11.744788 5.411917 11 6 0 1.479019 12.141351 4.179345 12 6 0 -0.065409 10.376092 5.130186 13 6 0 -0.040335 9.162177 4.166391 14 6 0 -1.328786 8.302382 4.375053 15 6 0 -1.328646 7.083630 3.452201 16 6 0 -1.450347 7.867556 5.805815 17 6 0 -2.177507 7.311292 8.057944 18 6 0 -0.859768 7.030230 7.783366 19 6 0 2.918449 4.688307 11.342567 20 6 0 0.108031 6.434937 8.706270 21 6 0 -0.198630 6.253228 10.064246 22 6 0 0.715983 5.681473 10.930664 23 6 0 1.973458 5.277010 10.454177 24 6 0 2.293080 5.457883 9.100224 25 6 0 1.368766 6.029940 8.241902 26 6 0 0.050794 9.654833 2.731298 27 6 0 1.159227 9.341008 1.943171 28 6 0 1.251154 9.834108 0.650379 29 6 0 0.273329 10.642851 0.090690 30 6 0 -0.836650 10.963500 0.864956 31 6 0 -0.926588 10.469153 2.156112 32 1 0 4.093906 11.797665 5.858163 33 1 0 0.789514 12.525884 3.439305 34 1 0 0.998645 7.985914 5.282901 35 1 0 -2.193268 8.929958 4.138362 36 1 0 -2.729553 7.138826 8.970554 37 1 0 -1.161097 6.572436 10.452150 38 1 0 0.469933 5.547789 11.978648 39 1 0 3.264430 5.146488 8.730953 40 1 0 1.614474 6.164048 7.194122 41 1 0 1.947268 8.720038 2.349907 42 1 0 0.382502 11.010754 -0.922860 43 1 0 -1.631455 11.593410 0.482006 44 1 0 -0.923282 11.018613 4.918386 45 1 0 -0.141169 10.026987 6.162370 46 1 0 -0.442747 6.471319 3.635895 47 1 0 -2.216579 6.469565 3.619201 48 1 0 -1.320315 7.393663 2.404009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823755 0.000000 3 F 8.724472 5.428452 0.000000 4 O 4.676112 4.241183 4.787643 0.000000 5 N 5.427388 3.842427 5.521524 2.849445 0.000000 6 N 5.962956 5.156612 6.098692 3.088220 1.359089 7 N 7.623630 5.258238 5.412850 4.456913 2.198884 8 N 2.567268 5.239467 7.478123 2.824488 4.389703 9 N 9.351979 12.674807 13.336585 9.108036 10.209994 10 C 7.236312 5.787528 5.983615 4.034686 2.082032 11 C 6.561980 3.952686 5.080876 3.777853 1.350186 12 C 4.048769 3.003067 5.804972 2.421813 1.445975 13 C 4.022736 2.877504 4.882330 1.408085 2.487397 14 C 2.842660 3.002386 5.897114 2.442139 3.841475 15 C 3.736033 3.840352 5.642318 2.926173 5.030892 16 C 1.745137 4.187512 7.192931 2.966557 4.262744 17 C 1.712964 6.248036 9.566722 5.032960 5.910514 18 C 2.548058 6.295904 8.848475 4.141445 5.346249 19 C 8.186078 11.549186 12.420431 8.068380 9.202903 20 C 3.980790 7.587009 9.578400 4.830425 6.067541 21 C 4.688639 8.695954 10.958125 6.189888 7.146704 22 C 6.063658 9.925288 11.776492 7.076846 8.052285 23 C 6.766879 10.190649 11.366476 6.857701 8.035053 24 C 6.303308 9.267214 10.042904 5.660200 7.091677 25 C 4.991831 7.939694 9.079494 4.511951 6.050071 26 C 5.236069 2.378137 3.627805 2.351063 2.973361 27 C 6.420035 3.628850 2.350339 2.639169 3.600475 28 C 7.582572 4.082457 1.346012 4.024787 4.595664 29 C 7.806147 3.621204 2.353471 4.938627 5.060409 30 C 6.869625 2.348481 3.611050 4.790866 4.633071 31 C 5.545698 1.360114 4.068685 3.679348 3.624423 32 H 8.043812 6.862661 6.606580 4.757498 3.123555 33 H 6.710388 3.329189 4.885495 4.260906 2.137948 34 H 4.190574 4.779576 5.739847 0.973277 3.189611 35 H 2.820368 2.271627 6.218297 3.359577 4.118009 36 H 2.445802 7.143187 10.643948 6.096766 6.825798 37 H 4.401227 8.714897 11.485735 6.711492 7.456292 38 H 6.756173 10.796714 12.836427 8.115221 8.945498 39 H 7.134070 9.704803 9.884541 5.819473 7.366193 40 H 4.943612 7.306142 8.046929 3.603453 5.460802 41 H 6.582855 4.517902 2.591535 2.242112 3.727750 42 H 8.839661 4.509214 2.595091 5.981957 6.021498 43 H 7.294301 2.558851 4.510733 5.760173 5.361144 44 H 4.044146 2.312109 6.156308 3.365318 2.076997 45 H 3.502281 3.853445 6.739581 2.710710 2.045999 46 H 4.237067 4.684226 5.551771 2.584584 5.150851 47 H 3.509896 4.415527 6.610499 3.920942 5.947516 48 H 4.626352 3.529958 4.903425 3.301950 5.222998 6 7 8 9 10 6 N 0.000000 7 N 2.276699 0.000000 8 N 4.481250 6.454846 0.000000 9 N 9.246903 11.383630 7.635039 0.000000 10 C 1.325806 1.359293 5.774124 10.076485 0.000000 11 C 2.215127 1.322152 5.670527 11.409411 2.082823 12 C 2.435037 3.609097 3.347032 10.019752 3.469719 13 C 3.294669 4.371816 2.985801 10.050217 4.260144 14 C 4.619248 5.864981 2.480655 10.062317 5.712469 15 C 5.718702 6.862090 3.175903 10.382826 6.728499 16 C 4.739077 6.426391 1.306219 8.895868 5.999100 17 C 6.067785 8.055173 2.310890 7.761005 7.390542 18 C 5.288216 7.401916 1.378997 6.863437 6.604064 19 C 8.309029 10.496682 6.483529 1.168932 9.219729 20 C 5.686017 7.927109 2.458544 5.399679 6.932673 21 C 6.704319 8.965159 3.739920 4.835072 7.921590 22 C 7.420339 9.694518 4.881857 3.514417 8.541309 23 C 7.257282 9.498586 5.090975 2.593297 8.279453 24 C 6.325091 8.523205 4.241395 3.515633 7.334638 25 C 5.475059 7.690991 2.857753 4.837545 6.610738 26 C 3.988069 4.267392 4.448101 11.410928 4.573323 27 C 4.333551 4.319183 5.233028 11.635367 4.649487 28 C 5.394573 4.841658 6.584168 12.964974 5.457108 29 C 6.083551 5.294951 7.243686 14.024307 6.130182 30 C 5.843304 5.247815 6.703690 13.848696 6.071662 31 C 4.862919 4.751426 5.366771 12.605590 5.340918 32 H 2.099491 2.148202 6.407096 9.818880 1.081233 33 H 3.243599 2.150607 6.144425 12.336312 3.144547 34 H 3.192029 4.955220 2.011891 8.224514 4.313423 35 H 5.108581 6.105610 3.321756 10.950720 6.137990 36 H 6.933624 8.942825 3.353951 7.712786 8.245285 37 H 7.145372 9.357637 4.087259 5.639229 8.390681 38 H 8.306591 10.569059 5.844584 3.494025 9.407296 39 H 6.507198 8.597601 4.877997 3.496892 7.387642 40 H 4.943532 7.059024 2.498259 5.652360 6.046398 41 H 4.128473 4.399729 4.994778 10.860058 4.458484 42 H 7.019176 5.998282 8.319983 15.037668 6.936142 43 H 6.638499 5.922397 7.454043 14.739788 6.841992 44 H 3.265837 3.987362 4.020971 10.904592 4.128210 45 H 2.515114 4.206682 2.719349 9.138963 3.753295 46 H 5.604867 6.888403 2.994643 9.664633 6.602206 47 H 6.635922 7.865723 3.479793 10.559468 7.708394 48 H 6.043104 6.839743 4.182052 11.347594 6.900124 11 12 13 14 15 11 C 0.000000 12 C 2.530908 0.000000 13 C 3.344261 1.550199 0.000000 14 C 4.760226 2.542955 1.562976 0.000000 15 C 5.830289 3.905344 2.547582 1.528729 0.000000 16 C 5.430646 2.944025 2.520296 1.500309 2.483716 17 C 7.193274 4.735581 4.810142 3.907207 4.688845 18 C 6.677009 4.343404 4.277753 3.668098 4.356797 19 C 10.437029 8.935770 8.959208 8.924505 9.275412 20 C 7.411870 5.324581 5.298146 4.930641 5.485443 21 C 8.492148 6.431229 6.578126 6.151683 6.759116 22 C 9.375103 7.503037 7.644782 7.350256 7.878702 23 C 9.313279 7.648692 7.660687 7.550724 7.949556 24 C 8.339454 6.746292 6.596160 6.598206 6.903631 25 C 7.339338 5.534318 5.329753 5.233860 5.597100 26 C 3.212388 2.507665 1.520035 2.536592 3.005602 27 C 3.597869 3.567660 2.532516 3.630841 3.682722 28 C 4.222427 4.700612 3.805493 4.782831 4.697947 29 C 4.518439 5.057907 4.347657 5.138126 5.151130 30 C 4.211274 4.374020 3.844263 4.432216 4.689274 31 C 3.560430 3.097645 2.556336 3.127357 3.647364 32 H 3.126370 4.455415 5.186505 6.619834 7.577259 33 H 1.082100 2.865585 3.540032 4.816720 5.839940 34 H 4.326229 2.620780 1.926050 2.518188 3.095459 35 H 4.878567 2.757318 2.165602 1.094168 2.151119 36 H 8.105123 5.685594 5.865648 4.943140 5.693664 37 H 8.793812 6.632620 6.890112 6.320755 7.020590 38 H 10.262672 8.396459 8.622965 8.284794 8.848389 39 H 8.534222 7.169526 6.919715 7.073270 7.260447 40 H 6.695923 4.982284 4.571031 4.602434 4.848666 41 H 3.907875 3.810949 2.728675 3.874039 3.824199 42 H 5.339765 6.102687 5.431069 6.191258 6.123029 43 H 4.862674 5.053705 4.692254 5.106691 5.408499 44 H 2.752776 1.092538 2.188937 2.799563 4.218780 45 H 3.320833 1.092254 2.177612 2.753035 4.173544 46 H 6.011471 4.197921 2.772018 2.164304 1.092468 47 H 6.792670 4.708669 3.505085 2.172259 1.092424 48 H 5.790391 4.231042 2.805706 2.170451 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.431106 0.000000 18 C 2.227242 1.375074 0.000000 19 C 7.736255 6.605874 5.694510 0.000000 20 C 3.590763 2.532195 1.463817 4.230748 0.000000 21 C 4.723038 3.010100 2.498650 3.714736 1.403980 22 C 5.977961 4.391027 3.769300 2.450898 2.425952 23 C 6.327768 5.206798 4.270150 1.424365 2.806384 24 C 5.538313 4.950518 3.761228 2.451823 2.425752 25 C 4.154366 3.775150 2.485397 3.716937 1.403250 26 C 3.860109 6.231426 5.765505 10.346196 6.787584 27 C 4.888860 7.255618 6.597265 10.634431 7.435708 28 C 6.143611 8.543555 7.949668 11.982572 8.818076 29 C 6.583006 8.976805 8.573925 13.002230 9.589686 30 C 5.862899 8.177750 7.958363 12.777290 9.104203 31 C 4.512534 6.809442 6.595198 11.514923 7.762081 32 H 6.796120 8.018554 7.139589 9.055571 7.263454 33 H 5.684837 7.571460 7.196750 11.332323 8.081149 34 H 2.506992 4.271290 3.258735 7.160964 3.862405 35 H 2.112115 4.240690 4.321255 9.799073 5.690948 36 H 3.490414 1.080443 2.217500 6.597835 2.935505 37 H 4.832126 2.703928 2.724479 4.580991 2.162797 38 H 6.868236 5.048842 4.643934 2.671805 3.409760 39 H 6.179787 5.895252 4.631998 2.673978 3.409335 40 H 3.771269 4.054810 2.686885 4.592140 2.151590 41 H 4.920753 7.181923 6.344869 9.902827 7.000559 42 H 7.649450 10.044626 9.653298 14.030149 10.664594 43 H 6.500594 8.719492 8.644534 13.650416 9.862766 44 H 3.315794 5.017383 4.911145 9.803152 6.035044 45 H 2.550338 3.887785 3.482035 8.043458 4.408668 46 H 2.770070 4.823843 4.205686 8.594740 5.100331 47 H 2.706061 4.518016 4.415376 9.444140 5.593146 48 H 3.437116 5.719138 5.411253 10.255919 6.532826 21 22 23 24 25 21 C 0.000000 22 C 1.383510 0.000000 23 C 2.413092 1.404234 0.000000 24 C 2.787567 2.426466 1.402876 0.000000 25 C 2.414027 2.788726 2.413859 1.385035 0.000000 26 C 8.087352 9.135626 9.083217 7.950186 6.726341 27 C 8.793749 9.714097 9.466587 8.221173 7.119065 28 C 10.175730 11.100227 10.835281 9.572713 8.492158 29 C 10.907033 11.929637 11.793411 10.589381 9.429803 30 C 10.354742 11.472966 11.497219 10.388776 9.144573 31 C 8.991248 10.129791 10.209138 9.148759 7.874776 32 H 8.176662 8.634144 8.254610 7.344847 6.809938 33 H 9.176737 10.147504 10.156590 9.179508 8.099245 34 H 5.224646 6.106355 5.918658 4.757989 3.566302 35 H 6.801439 8.071664 8.402092 7.536757 6.159321 36 H 2.895862 4.223461 5.271225 5.298040 4.307758 37 H 1.085682 2.132186 3.391690 3.873147 3.402897 38 H 2.146987 1.084750 2.158221 3.408411 3.873453 39 H 3.872380 3.408741 2.157115 1.084827 2.147836 40 H 3.396014 3.873229 3.397597 2.142988 1.084527 41 H 8.378607 9.185767 8.805357 7.505199 6.502837 42 H 11.987005 13.000710 12.839156 11.616665 10.477313 43 H 11.062995 12.232575 12.342467 11.283632 10.008472 44 H 7.050808 8.204861 8.485405 7.665147 6.417640 45 H 5.428554 6.508059 6.741924 5.952585 4.751920 46 H 6.436680 7.428335 7.331670 6.194408 4.969073 47 H 6.757035 7.916975 8.105276 7.169528 5.866629 48 H 7.825471 8.932073 8.951780 7.851316 6.570532 26 27 28 29 30 26 C 0.000000 27 C 1.395799 0.000000 28 C 2.408988 1.386690 0.000000 29 C 2.828164 2.431316 1.386888 0.000000 30 C 2.446099 2.789006 2.383379 1.390812 0.000000 31 C 1.396149 2.380900 2.722696 2.394983 1.385479 32 H 5.542181 5.474913 6.249625 7.013854 7.066706 33 H 3.047936 3.538155 3.903444 3.876271 3.422386 34 H 3.192866 3.607750 4.993981 5.877453 5.634942 35 H 2.746104 4.028281 4.984732 5.040015 4.085449 36 H 7.279350 8.328045 9.609156 10.007371 9.160346 37 H 8.401275 9.244005 10.608119 11.224336 10.549930 38 H 10.127041 10.750554 12.137236 12.935295 12.431863 39 H 8.163852 8.252263 9.556293 10.668216 10.608034 40 H 5.877710 6.154089 7.511452 8.503946 8.312707 41 H 2.148468 1.082611 2.148051 3.406368 3.871486 42 H 3.911703 3.406683 2.148054 1.083769 2.164451 43 H 3.412822 3.872496 3.381261 2.164461 1.084044 44 H 2.755372 4.000388 4.934279 4.987958 4.054730 45 H 3.456531 4.468024 5.688393 6.116895 5.424329 46 H 3.346139 3.696857 4.805305 5.521135 5.292727 47 H 4.009400 4.738178 5.670911 6.005527 5.448443 48 H 2.664573 3.186323 3.955179 4.295157 3.917443 31 32 33 34 35 31 C 0.000000 32 H 6.377734 0.000000 33 H 2.970140 4.159349 0.000000 34 H 4.432811 4.943786 4.904479 0.000000 35 H 2.811212 7.121097 4.724019 3.519872 0.000000 36 H 7.796049 8.829007 8.485220 5.311855 5.181297 37 H 9.168623 8.719106 9.403640 5.777849 6.818154 38 H 11.074850 9.468604 11.032512 7.145419 8.944372 39 H 9.440547 7.292401 9.411813 5.008511 8.074218 40 H 7.097357 6.298413 7.433180 2.711311 5.611313 41 H 3.369868 5.136897 4.124518 3.168797 4.515160 42 H 3.389265 7.770202 4.635705 6.931144 6.048162 43 H 2.136216 7.856497 3.933982 6.555917 4.558349 44 H 2.816393 5.163554 2.719048 3.608870 2.565888 45 H 4.106397 4.600403 3.811265 2.497724 3.084022 46 H 4.290285 7.340958 6.181818 2.661623 3.059690 47 H 4.449878 8.557092 6.763724 3.924905 2.514678 48 H 3.110485 7.787182 5.644724 3.743842 2.475930 36 37 38 39 40 36 H 0.000000 37 H 2.230691 0.000000 38 H 4.670839 2.457713 0.000000 39 H 6.320969 4.957936 4.303228 0.000000 40 H 4.793379 4.299456 4.957966 2.473788 0.000000 41 H 8.258683 8.939825 10.244917 7.431212 5.487281 42 H 11.070517 12.307406 14.010729 11.657239 9.533820 43 H 9.649072 11.172967 13.158196 11.557578 9.223152 44 H 5.893677 7.102647 9.039815 8.158091 5.931778 45 H 4.788226 5.601464 7.366529 6.481897 4.366818 46 H 5.842400 6.854749 8.443187 6.438785 4.121596 47 H 5.417382 6.914754 8.828780 7.610650 5.248845 48 H 6.720893 8.091498 9.913926 8.130184 5.750663 41 42 43 44 45 41 H 0.000000 42 H 4.290324 0.000000 43 H 4.955056 2.523719 0.000000 44 H 4.485598 5.985423 4.529168 0.000000 45 H 4.539225 7.172344 6.077925 1.772715 0.000000 46 H 3.524581 6.486120 6.131546 4.749061 4.372277 47 H 4.900343 6.928776 6.036402 4.904522 4.840485 48 H 3.526938 5.201057 4.629123 4.429446 4.738150 46 47 48 46 H 0.000000 47 H 1.773912 0.000000 48 H 1.771549 1.770293 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370645 0.0719022 0.0647459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6273638315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.005044 0.000162 0.001987 Rot= 1.000000 0.000067 -0.000125 0.000036 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2614 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1278 220. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27972264 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003602 0.000008835 -0.000113561 2 9 -0.000297810 -0.000134735 0.000060637 3 9 -0.000367017 0.000121002 0.000200778 4 8 -0.000403852 0.000038617 0.000155061 5 7 -0.000319928 -0.000619753 0.000137457 6 7 -0.000074170 0.000116241 -0.000116333 7 7 -0.000306597 -0.000205911 0.000093841 8 7 -0.000113358 -0.000068492 -0.000061059 9 7 -0.000207387 0.000049279 -0.000085847 10 6 0.000106505 0.000068299 -0.000080131 11 6 0.000321852 0.000353098 0.000070048 12 6 0.000312100 0.000179131 0.000046385 13 6 0.000228918 0.000032804 0.000127005 14 6 0.000265160 0.000004869 0.000020306 15 6 -0.000019710 -0.000016690 0.000027270 16 6 -0.000116494 -0.000008566 0.000035310 17 6 0.000053892 0.000073593 0.000045963 18 6 0.000084340 -0.000080064 -0.000047400 19 6 0.000400709 -0.000100717 0.000147634 20 6 0.000049808 -0.000010504 0.000014958 21 6 0.000160091 -0.000074858 -0.000139558 22 6 0.000021085 0.000051553 -0.000283795 23 6 -0.000036433 -0.000039174 0.000072567 24 6 -0.000276390 0.000071351 0.000111918 25 6 -0.000073309 0.000037840 0.000066805 26 6 0.000059209 0.000028411 -0.000075835 27 6 -0.000056603 -0.000101839 -0.000020695 28 6 0.000396426 -0.000109964 -0.000280457 29 6 -0.000006083 -0.000007457 0.000022411 30 6 0.000018838 -0.000034712 0.000031946 31 6 0.000173977 0.000057980 -0.000082675 32 1 0.000028967 0.000011270 0.000008733 33 1 -0.000026441 -0.000027554 -0.000111609 34 1 0.000119984 0.000081016 -0.000084108 35 1 -0.000124760 0.000204205 -0.000117664 36 1 0.000017484 0.000001661 0.000012390 37 1 -0.000076179 0.000046138 0.000000617 38 1 0.000058657 -0.000035802 0.000043217 39 1 0.000037533 -0.000017428 0.000051544 40 1 -0.000048990 0.000030229 -0.000021312 41 1 -0.000031506 0.000059737 0.000042975 42 1 0.000036867 -0.000017742 -0.000000689 43 1 -0.000049125 0.000008623 0.000022573 44 1 0.000014901 0.000014647 -0.000060795 45 1 0.000036436 -0.000033263 0.000109504 46 1 0.000011995 0.000055232 -0.000005422 47 1 -0.000019795 -0.000057680 0.000005903 48 1 0.000039806 -0.000002762 0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619753 RMS 0.000138524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432226 RMS 0.000087406 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= -2.42D-05 DEPred=-2.77D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 6.2410D-01 1.6874D-01 Trust test= 8.71D-01 RLast= 5.62D-02 DXMaxT set to 3.71D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00248 0.00384 0.00648 0.00706 0.00849 Eigenvalues --- 0.01079 0.01204 0.01300 0.01530 0.01546 Eigenvalues --- 0.01689 0.01730 0.01764 0.01804 0.01905 Eigenvalues --- 0.02008 0.02049 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02173 0.02174 0.02177 0.02185 Eigenvalues --- 0.02203 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02255 0.02258 0.02319 0.02430 Eigenvalues --- 0.02472 0.02509 0.02919 0.04234 0.04528 Eigenvalues --- 0.04966 0.05329 0.05369 0.05590 0.05638 Eigenvalues --- 0.05899 0.06570 0.07392 0.09537 0.12633 Eigenvalues --- 0.15775 0.15843 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16105 0.16603 Eigenvalues --- 0.17408 0.18949 0.20545 0.21935 0.21999 Eigenvalues --- 0.22400 0.22898 0.23231 0.23507 0.23679 Eigenvalues --- 0.23827 0.23999 0.24588 0.24868 0.24969 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25227 Eigenvalues --- 0.26523 0.27195 0.28099 0.29519 0.29599 Eigenvalues --- 0.30047 0.31809 0.33461 0.34219 0.34433 Eigenvalues --- 0.34486 0.34509 0.34586 0.34886 0.35236 Eigenvalues --- 0.35299 0.35394 0.35419 0.35469 0.35486 Eigenvalues --- 0.35531 0.35677 0.35735 0.35932 0.36234 Eigenvalues --- 0.36793 0.39021 0.41429 0.41628 0.42267 Eigenvalues --- 0.43017 0.43088 0.44350 0.44986 0.45147 Eigenvalues --- 0.46407 0.46662 0.46688 0.46936 0.47163 Eigenvalues --- 0.47638 0.47999 0.48375 0.48674 0.51048 Eigenvalues --- 0.52542 0.52850 0.53523 0.55677 0.58117 Eigenvalues --- 0.62000 0.63496 1.22279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.75369470D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63933 0.39362 0.01732 -0.22484 0.17456 Iteration 1 RMS(Cart)= 0.00825191 RMS(Int)= 0.00001902 Iteration 2 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29783 -0.00008 -0.00001 -0.00038 -0.00038 3.29745 R2 3.23703 0.00011 -0.00002 0.00044 0.00042 3.23745 R3 2.57024 0.00024 -0.00003 0.00047 0.00044 2.57069 R4 2.54359 -0.00043 0.00007 -0.00080 -0.00074 2.54286 R5 2.66089 -0.00029 -0.00001 -0.00054 -0.00055 2.66034 R6 1.83923 -0.00012 0.00004 -0.00023 -0.00019 1.83904 R7 2.56831 -0.00007 -0.00006 -0.00027 -0.00034 2.56797 R8 2.55148 0.00020 0.00005 0.00045 0.00050 2.55198 R9 2.73250 -0.00039 0.00022 -0.00133 -0.00111 2.73138 R10 2.50541 0.00004 -0.00002 0.00007 0.00005 2.50546 R11 2.56869 -0.00011 0.00003 -0.00026 -0.00023 2.56846 R12 2.49850 -0.00027 -0.00004 -0.00070 -0.00075 2.49776 R13 2.46840 -0.00009 0.00008 -0.00022 -0.00014 2.46826 R14 2.60593 -0.00011 0.00009 -0.00041 -0.00032 2.60560 R15 2.20896 -0.00021 0.00002 -0.00021 -0.00019 2.20877 R16 2.04323 0.00003 -0.00004 0.00006 0.00001 2.04325 R17 2.04487 0.00008 -0.00005 0.00031 0.00026 2.04513 R18 2.92945 -0.00006 0.00035 -0.00107 -0.00073 2.92872 R19 2.06460 0.00001 -0.00008 0.00041 0.00033 2.06493 R20 2.06406 0.00011 -0.00015 0.00059 0.00044 2.06451 R21 2.95360 -0.00016 0.00050 -0.00135 -0.00085 2.95275 R22 2.87245 0.00003 -0.00027 0.00029 0.00002 2.87247 R23 2.88888 -0.00000 -0.00001 0.00005 0.00004 2.88891 R24 2.83517 -0.00011 0.00038 -0.00103 -0.00066 2.83452 R25 2.06768 0.00024 0.00002 0.00053 0.00054 2.06822 R26 2.06447 -0.00002 -0.00002 -0.00002 -0.00004 2.06442 R27 2.06438 0.00005 -0.00001 0.00022 0.00021 2.06459 R28 2.06568 -0.00000 0.00002 -0.00009 -0.00007 2.06562 R29 2.59851 0.00002 -0.00007 0.00018 0.00011 2.59862 R30 2.04174 0.00000 -0.00001 -0.00002 -0.00003 2.04171 R31 2.76621 -0.00002 0.00004 -0.00005 -0.00001 2.76620 R32 2.69166 0.00019 -0.00006 0.00063 0.00057 2.69223 R33 2.65314 -0.00016 0.00004 -0.00048 -0.00044 2.65270 R34 2.65176 -0.00019 0.00008 -0.00068 -0.00061 2.65115 R35 2.61445 0.00001 -0.00000 0.00012 0.00012 2.61457 R36 2.05164 0.00008 -0.00003 0.00029 0.00026 2.05190 R37 2.65362 -0.00012 0.00003 -0.00045 -0.00042 2.65320 R38 2.04988 0.00003 -0.00001 0.00010 0.00008 2.04996 R39 2.65105 -0.00013 0.00002 -0.00038 -0.00036 2.65069 R40 2.61734 0.00003 -0.00001 0.00018 0.00017 2.61751 R41 2.05003 0.00002 -0.00001 0.00003 0.00002 2.05005 R42 2.04946 0.00001 -0.00002 0.00008 0.00005 2.04951 R43 2.63768 -0.00003 -0.00005 -0.00007 -0.00013 2.63755 R44 2.63834 -0.00001 -0.00004 0.00005 0.00001 2.63835 R45 2.62046 0.00004 -0.00002 0.00006 0.00004 2.62051 R46 2.04584 -0.00004 0.00005 -0.00016 -0.00011 2.04573 R47 2.62084 -0.00001 0.00003 -0.00011 -0.00008 2.62076 R48 2.62825 0.00005 0.00000 0.00015 0.00015 2.62840 R49 2.04803 -0.00000 0.00000 -0.00002 -0.00002 2.04801 R50 2.61818 -0.00005 0.00002 -0.00015 -0.00013 2.61804 R51 2.04855 0.00003 -0.00001 0.00011 0.00010 2.04865 A1 1.55918 -0.00007 0.00017 -0.00058 -0.00042 1.55876 A2 1.85925 0.00014 -0.00053 0.00203 0.00151 1.86075 A3 1.91448 -0.00011 0.00013 -0.00000 0.00013 1.91461 A4 2.10212 0.00013 -0.00025 0.00060 0.00036 2.10247 A5 2.26285 -0.00002 0.00014 -0.00051 -0.00037 2.26248 A6 1.77477 0.00006 -0.00028 -0.00024 -0.00053 1.77424 A7 1.77884 0.00012 -0.00027 0.00003 -0.00025 1.77859 A8 1.95574 0.00006 0.00019 -0.00006 0.00013 1.95587 A9 2.02393 -0.00008 0.00036 0.00021 0.00057 2.02450 A10 2.11365 0.00005 -0.00020 -0.00006 -0.00026 2.11339 A11 2.14558 0.00003 -0.00017 -0.00014 -0.00031 2.14527 A12 1.93268 0.00000 0.00007 0.00000 0.00008 1.93276 A13 2.14081 -0.00000 0.00002 0.00018 0.00019 2.14101 A14 2.20961 -0.00000 -0.00010 -0.00015 -0.00025 2.20936 A15 1.95809 -0.00008 0.00045 -0.00080 -0.00035 1.95774 A16 1.90267 0.00002 0.00014 -0.00042 -0.00029 1.90238 A17 1.86047 0.00001 -0.00051 0.00062 0.00010 1.86057 A18 1.93125 0.00001 0.00029 -0.00063 -0.00034 1.93091 A19 1.91598 0.00003 -0.00030 0.00041 0.00011 1.91609 A20 1.89305 0.00002 -0.00011 0.00093 0.00082 1.89387 A21 1.91651 -0.00018 0.00007 -0.00063 -0.00057 1.91594 A22 1.92785 0.00011 0.00097 -0.00115 -0.00018 1.92768 A23 1.86329 0.00008 -0.00073 0.00142 0.00069 1.86397 A24 1.91180 0.00009 0.00047 -0.00052 -0.00005 1.91175 A25 1.91150 0.00019 0.00030 0.00038 0.00068 1.91218 A26 1.93238 -0.00030 -0.00110 0.00054 -0.00056 1.93182 A27 1.93681 0.00002 -0.00001 -0.00006 -0.00007 1.93674 A28 1.93215 0.00006 0.00155 -0.00255 -0.00100 1.93115 A29 1.88274 -0.00009 -0.00071 0.00060 -0.00011 1.88264 A30 1.92265 -0.00010 0.00016 -0.00100 -0.00084 1.92181 A31 1.90366 0.00005 -0.00058 0.00155 0.00098 1.90463 A32 1.88442 0.00006 -0.00048 0.00160 0.00113 1.88555 A33 1.92347 -0.00007 0.00005 -0.00056 -0.00051 1.92295 A34 1.93454 0.00006 -0.00001 0.00058 0.00057 1.93511 A35 1.93131 0.00000 -0.00007 0.00008 0.00000 1.93131 A36 1.89480 0.00001 0.00003 -0.00001 0.00001 1.89481 A37 1.89022 -0.00000 0.00003 -0.00043 -0.00040 1.88983 A38 1.88832 0.00000 -0.00003 0.00035 0.00032 1.88864 A39 1.98603 0.00005 -0.00025 0.00062 0.00037 1.98640 A40 2.13141 0.00017 -0.00032 0.00114 0.00082 2.13223 A41 2.16568 -0.00022 0.00055 -0.00171 -0.00117 2.16451 A42 1.93261 0.00001 -0.00003 0.00035 0.00031 1.93292 A43 2.10365 0.00001 0.00003 -0.00011 -0.00008 2.10357 A44 2.24680 -0.00003 -0.00001 -0.00022 -0.00023 2.24656 A45 1.99118 -0.00006 -0.00007 -0.00032 -0.00039 1.99079 A46 2.08910 -0.00000 0.00016 -0.00019 -0.00004 2.08906 A47 2.20286 0.00006 -0.00009 0.00052 0.00043 2.20329 A48 2.11536 0.00006 -0.00011 0.00052 0.00041 2.11577 A49 2.09755 0.00001 0.00010 -0.00008 0.00002 2.09757 A50 2.07027 -0.00007 0.00001 -0.00044 -0.00043 2.06984 A51 2.11159 0.00004 -0.00001 0.00023 0.00022 2.11181 A52 2.09574 -0.00005 0.00001 -0.00039 -0.00038 2.09536 A53 2.07580 0.00002 -0.00001 0.00016 0.00015 2.07595 A54 2.09269 0.00010 -0.00004 0.00054 0.00050 2.09319 A55 2.10134 0.00003 -0.00003 0.00038 0.00034 2.10168 A56 2.08914 -0.00012 0.00008 -0.00092 -0.00084 2.08830 A57 2.09615 0.00012 -0.00002 0.00052 0.00051 2.09665 A58 2.09912 0.00008 -0.00008 0.00059 0.00051 2.09964 A59 2.08791 -0.00020 0.00010 -0.00111 -0.00102 2.08690 A60 2.09359 0.00013 -0.00008 0.00080 0.00072 2.09432 A61 2.08923 -0.00013 0.00008 -0.00093 -0.00085 2.08837 A62 2.10036 -0.00000 -0.00000 0.00013 0.00013 2.10049 A63 2.11030 0.00000 0.00002 -0.00002 -0.00000 2.11030 A64 2.08010 -0.00006 0.00008 -0.00059 -0.00051 2.07959 A65 2.09277 0.00006 -0.00010 0.00062 0.00051 2.09328 A66 2.10346 0.00006 -0.00008 0.00006 -0.00002 2.10344 A67 2.13652 -0.00011 0.00002 -0.00020 -0.00017 2.13635 A68 2.04255 0.00005 0.00009 0.00014 0.00023 2.04278 A69 2.09336 -0.00001 -0.00005 -0.00001 -0.00006 2.09330 A70 2.08849 -0.00004 0.00000 -0.00025 -0.00025 2.08824 A71 2.10130 0.00006 0.00004 0.00025 0.00030 2.10160 A72 2.07072 0.00008 -0.00003 0.00030 0.00027 2.07098 A73 2.07497 -0.00003 0.00003 -0.00019 -0.00016 2.07481 A74 2.13750 -0.00004 0.00000 -0.00011 -0.00010 2.13739 A75 2.06288 0.00003 0.00002 0.00009 0.00010 2.06299 A76 2.09942 -0.00006 0.00002 -0.00034 -0.00032 2.09910 A77 2.12088 0.00003 -0.00003 0.00025 0.00021 2.12110 A78 2.08099 -0.00000 -0.00002 0.00003 0.00001 2.08100 A79 2.12051 0.00004 -0.00001 0.00028 0.00027 2.12078 A80 2.08168 -0.00004 0.00003 -0.00031 -0.00028 2.08140 A81 2.08151 -0.00001 -0.00000 0.00014 0.00013 2.08165 A82 2.05245 0.00003 0.00005 0.00004 0.00009 2.05254 A83 2.14909 -0.00002 -0.00004 -0.00014 -0.00018 2.14891 A84 3.14209 -0.00017 -0.00167 -0.00244 -0.00411 3.13799 A85 3.14180 0.00009 0.00196 -0.00093 0.00102 3.14282 D1 -0.00102 0.00004 0.00148 -0.00178 -0.00030 -0.00133 D2 3.12914 0.00003 -0.00093 0.00223 0.00130 3.13043 D3 0.00552 -0.00004 -0.00113 0.00107 -0.00006 0.00546 D4 -3.12026 -0.00002 -0.00045 0.00029 -0.00016 -3.12043 D5 1.18882 -0.00009 -0.00043 -0.00083 -0.00126 1.18757 D6 -0.92153 -0.00016 -0.00168 0.00097 -0.00071 -0.92224 D7 -3.02363 0.00010 -0.00046 0.00010 -0.00036 -3.02398 D8 0.01056 -0.00002 -0.00036 0.00039 0.00003 0.01059 D9 3.06807 0.00000 -0.00011 0.00138 0.00126 3.06933 D10 -0.01299 0.00001 0.00005 0.00011 0.00016 -0.01283 D11 -3.14098 -0.00003 0.00055 -0.00232 -0.00176 3.14044 D12 -3.06041 -0.00002 -0.00019 -0.00107 -0.00127 -3.06167 D13 0.09479 -0.00007 0.00031 -0.00350 -0.00319 0.09160 D14 -1.57757 -0.00001 0.00032 -0.00002 0.00031 -1.57727 D15 2.56026 0.00002 -0.00044 0.00162 0.00118 2.56144 D16 0.52017 -0.00002 -0.00011 0.00042 0.00031 0.52048 D17 1.46114 0.00001 0.00061 0.00124 0.00185 1.46299 D18 -0.68421 0.00004 -0.00016 0.00288 0.00273 -0.68149 D19 -2.72431 0.00001 0.00018 0.00168 0.00186 -2.72245 D20 -0.00524 0.00002 0.00057 -0.00080 -0.00023 -0.00547 D21 3.12886 0.00000 0.00004 0.00005 0.00010 3.12896 D22 -0.00214 -0.00001 -0.00054 0.00087 0.00033 -0.00181 D23 -3.13609 0.00001 -0.00001 0.00000 -0.00001 -3.13609 D24 0.00894 -0.00000 0.00027 -0.00055 -0.00028 0.00866 D25 3.13627 0.00005 -0.00026 0.00200 0.00174 3.13801 D26 -0.00380 -0.00003 -0.00140 0.00198 0.00058 -0.00322 D27 -3.13370 -0.00002 0.00108 -0.00215 -0.00107 -3.13477 D28 0.00827 -0.00001 0.00050 -0.00114 -0.00064 0.00763 D29 3.13985 0.00001 0.00046 -0.00049 -0.00003 3.13982 D30 0.95431 0.00001 -0.00444 0.00283 -0.00161 0.95270 D31 3.07431 0.00009 -0.00290 0.00067 -0.00222 3.07209 D32 -1.08645 -0.00010 -0.00377 0.00126 -0.00251 -1.08896 D33 3.08345 -0.00002 -0.00374 0.00128 -0.00247 3.08098 D34 -1.07973 0.00007 -0.00220 -0.00088 -0.00308 -1.08281 D35 1.04269 -0.00013 -0.00307 -0.00030 -0.00337 1.03932 D36 -1.11087 0.00003 -0.00389 0.00230 -0.00159 -1.11247 D37 1.00913 0.00012 -0.00234 0.00014 -0.00221 1.00692 D38 3.13155 -0.00008 -0.00321 0.00072 -0.00249 3.12906 D39 -1.01496 -0.00001 -0.00154 0.00074 -0.00080 -1.01576 D40 1.12559 -0.00008 -0.00026 -0.00235 -0.00262 1.12297 D41 -3.09931 -0.00003 -0.00039 -0.00150 -0.00188 -3.10119 D42 -3.12812 0.00008 -0.00254 0.00260 0.00005 -3.12806 D43 -0.98756 0.00001 -0.00127 -0.00050 -0.00176 -0.98933 D44 1.07073 0.00006 -0.00140 0.00036 -0.00103 1.06969 D45 1.04525 -0.00003 -0.00252 0.00211 -0.00041 1.04485 D46 -3.09738 -0.00010 -0.00124 -0.00098 -0.00223 -3.09960 D47 -1.03909 -0.00004 -0.00137 -0.00012 -0.00149 -1.04058 D48 -0.02968 -0.00007 -0.00556 -0.00237 -0.00793 -0.03761 D49 -3.13104 -0.00014 -0.00677 -0.00245 -0.00923 -3.14027 D50 2.04432 -0.00012 -0.00574 -0.00211 -0.00785 2.03648 D51 -1.05704 -0.00020 -0.00695 -0.00219 -0.00914 -1.06619 D52 -2.12887 -0.00008 -0.00566 -0.00216 -0.00782 -2.13669 D53 1.05295 -0.00015 -0.00687 -0.00224 -0.00911 1.04384 D54 1.01637 0.00001 0.00165 -0.00467 -0.00302 1.01335 D55 3.11435 0.00001 0.00171 -0.00468 -0.00297 3.11138 D56 -1.07382 0.00005 0.00162 -0.00382 -0.00220 -1.07602 D57 -1.12967 -0.00001 -0.00043 -0.00069 -0.00112 -1.13079 D58 0.96831 -0.00001 -0.00036 -0.00070 -0.00107 0.96724 D59 3.06332 0.00003 -0.00045 0.00016 -0.00029 3.06302 D60 3.08814 -0.00006 0.00041 -0.00299 -0.00258 3.08556 D61 -1.09707 -0.00005 0.00047 -0.00300 -0.00253 -1.09959 D62 0.99795 -0.00001 0.00038 -0.00214 -0.00176 0.99619 D63 2.33012 -0.00005 -0.00031 -0.00473 -0.00504 2.32508 D64 -0.82410 -0.00006 -0.00298 -0.00028 -0.00326 -0.82737 D65 -1.80430 -0.00006 0.00085 -0.00724 -0.00639 -1.81069 D66 1.32466 -0.00006 -0.00182 -0.00279 -0.00461 1.32005 D67 0.27286 -0.00002 -0.00004 -0.00498 -0.00502 0.26784 D68 -2.88137 -0.00002 -0.00272 -0.00052 -0.00324 -2.88461 D69 -0.00892 0.00004 0.00062 -0.00022 0.00040 -0.00852 D70 -3.13974 0.00002 0.00066 -0.00091 -0.00025 -3.13999 D71 3.11521 0.00001 -0.00013 0.00064 0.00051 3.11572 D72 -0.01561 -0.00001 -0.00009 -0.00005 -0.00014 -0.01575 D73 3.00008 0.00002 -0.00035 0.00219 0.00184 3.00192 D74 -0.14413 0.00002 -0.00040 0.00235 0.00194 -0.14219 D75 -0.15284 0.00003 -0.00039 0.00292 0.00252 -0.15032 D76 2.98613 0.00003 -0.00045 0.00308 0.00263 2.98876 D77 3.13357 -0.00000 -0.00002 0.00003 0.00001 3.13358 D78 -0.01952 -0.00001 0.00002 -0.00034 -0.00032 -0.01984 D79 -0.00545 -0.00000 0.00004 -0.00013 -0.00009 -0.00554 D80 3.12464 -0.00001 0.00007 -0.00050 -0.00042 3.12422 D81 -3.13498 0.00000 0.00000 0.00002 0.00002 -3.13496 D82 0.00023 0.00000 -0.00005 0.00023 0.00018 0.00041 D83 0.00406 0.00000 -0.00005 0.00018 0.00012 0.00418 D84 3.13928 0.00000 -0.00011 0.00039 0.00028 3.13956 D85 0.00287 0.00000 0.00003 -0.00006 -0.00003 0.00285 D86 3.13899 -0.00000 -0.00001 -0.00007 -0.00008 3.13891 D87 -3.12735 0.00001 -0.00000 0.00031 0.00031 -3.12704 D88 0.00877 0.00000 -0.00005 0.00030 0.00026 0.00903 D89 3.14124 -0.00000 -0.00011 0.00023 0.00012 3.14136 D90 0.00116 -0.00000 -0.00009 0.00020 0.00012 0.00128 D91 0.00508 0.00000 -0.00007 0.00024 0.00017 0.00525 D92 -3.13500 0.00000 -0.00004 0.00021 0.00016 -3.13483 D93 3.14059 0.00000 0.00009 -0.00019 -0.00010 3.14050 D94 0.00079 -0.00000 0.00009 -0.00040 -0.00031 0.00048 D95 -0.00252 -0.00000 0.00007 -0.00016 -0.00009 -0.00261 D96 3.14086 -0.00000 0.00007 -0.00037 -0.00031 3.14056 D97 -0.00013 -0.00000 0.00000 -0.00003 -0.00003 -0.00016 D98 -3.13530 -0.00000 0.00005 -0.00025 -0.00019 -3.13549 D99 3.13966 0.00000 0.00001 0.00018 0.00019 3.13985 D100 0.00449 0.00000 0.00006 -0.00003 0.00002 0.00452 D101 -3.10374 -0.00002 -0.00013 -0.00068 -0.00081 -3.10454 D102 0.02824 -0.00006 -0.00048 -0.00140 -0.00188 0.02637 D103 -0.00027 0.00005 0.00102 -0.00061 0.00042 0.00015 D104 3.13171 0.00001 0.00067 -0.00133 -0.00065 3.13106 D105 -0.02164 -0.00010 -0.00025 -0.00159 -0.00183 -0.02348 D106 3.10242 0.00004 0.00020 0.00114 0.00134 3.10377 D107 -3.12433 -0.00018 -0.00142 -0.00167 -0.00308 -3.12741 D108 -0.00027 -0.00003 -0.00097 0.00106 0.00009 -0.00017 D109 3.14074 -0.00002 -0.00033 0.00023 -0.00010 3.14064 D110 0.00078 -0.00003 -0.00040 -0.00013 -0.00054 0.00025 D111 0.00883 0.00002 0.00002 0.00096 0.00098 0.00981 D112 -3.13112 0.00001 -0.00005 0.00059 0.00054 -3.13058 D113 -3.14069 -0.00002 -0.00041 0.00010 -0.00031 -3.14100 D114 -0.00098 0.00001 0.00001 -0.00001 0.00000 -0.00097 D115 -0.00074 -0.00001 -0.00034 0.00046 0.00013 -0.00061 D116 3.13898 0.00002 0.00008 0.00036 0.00044 3.13942 D117 0.00019 0.00003 0.00041 -0.00003 0.00038 0.00057 D118 3.13892 0.00006 0.00052 0.00050 0.00102 3.13994 D119 -3.13950 -0.00000 -0.00001 0.00008 0.00006 -3.13944 D120 -0.00077 0.00003 0.00009 0.00061 0.00070 -0.00007 D121 3.12464 0.00014 0.00069 0.00194 0.00263 3.12727 D122 0.00031 -0.00001 0.00025 -0.00075 -0.00050 -0.00019 D123 -0.01415 0.00011 0.00059 0.00142 0.00201 -0.01215 D124 -3.13849 -0.00003 0.00015 -0.00127 -0.00112 -3.13961 Item Value Threshold Converged? Maximum Force 0.000432 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.043423 0.000006 NO RMS Displacement 0.008254 0.000004 NO Predicted change in Energy=-8.754257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946898 8.012427 6.696366 2 9 0 -2.027737 10.800696 2.878913 3 9 0 2.343199 9.524109 -0.076391 4 8 0 1.108785 8.391064 4.409784 5 7 0 1.142898 11.164620 5.050535 6 7 0 2.197985 10.886809 5.860629 7 7 0 2.723021 12.543245 4.389099 8 7 0 -0.474288 7.350687 6.497688 9 7 0 3.693730 4.194670 12.063836 10 6 0 3.107676 11.744423 5.419281 11 6 0 1.480867 12.141812 4.181867 12 6 0 -0.068395 10.380007 5.129860 13 6 0 -0.042157 9.164919 4.168196 14 6 0 -1.330883 8.306159 4.376058 15 6 0 -1.329580 7.085954 3.455098 16 6 0 -1.452306 7.872357 5.806778 17 6 0 -2.175317 7.321530 8.061037 18 6 0 -0.859474 7.034477 7.783302 19 6 0 2.921075 4.680808 11.333875 20 6 0 0.108693 6.436326 8.703962 21 6 0 -0.195082 6.254591 10.062342 22 6 0 0.720062 5.680099 10.926484 23 6 0 1.975436 5.272575 10.447724 24 6 0 2.291858 5.453712 9.093253 25 6 0 1.367211 6.028542 8.237000 26 6 0 0.051063 9.654391 2.732136 27 6 0 1.164782 9.346479 1.949264 28 6 0 1.257735 9.836022 0.655169 29 6 0 0.275477 10.634827 0.089108 30 6 0 -0.840104 10.949088 0.858068 31 6 0 -0.930772 10.458841 2.150661 32 1 0 4.089901 11.796720 5.868252 33 1 0 0.794477 12.525621 3.438364 34 1 0 0.995327 7.990796 5.289551 35 1 0 -2.194959 8.934255 4.137947 36 1 0 -2.725462 7.152433 8.975406 37 1 0 -1.155938 6.576367 10.452498 38 1 0 0.476349 5.546401 11.975058 39 1 0 3.261812 5.140215 8.722063 40 1 0 1.610742 6.162956 7.188723 41 1 0 1.956303 8.733769 2.361574 42 1 0 0.385614 10.999793 -0.925388 43 1 0 -1.639150 11.570431 0.469831 44 1 0 -0.924201 11.024010 4.913340 45 1 0 -0.148232 10.032610 6.162562 46 1 0 -0.442471 6.475644 3.639483 47 1 0 -2.216382 6.470377 3.623258 48 1 0 -1.321649 7.394346 2.406455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815833 0.000000 3 F 8.725855 5.428497 0.000000 4 O 4.671230 4.241186 4.788876 0.000000 5 N 5.419549 3.860221 5.515194 2.846812 0.000000 6 N 5.952340 5.172502 6.093130 3.085458 1.358911 7 N 7.615758 5.280799 5.403707 4.454974 2.198839 8 N 2.567328 5.235579 7.475327 2.819193 4.388123 9 N 9.353231 12.678232 13.327114 9.103635 10.211432 10 C 7.226105 5.806596 5.976338 4.032327 2.081465 11 C 6.555885 3.975749 5.072351 3.776043 1.350449 12 C 4.042914 3.013762 5.801154 2.420776 1.445386 13 C 4.019627 2.877594 4.882157 1.407794 2.486299 14 C 2.842818 2.991616 5.899711 2.441378 3.839962 15 C 3.738969 3.823443 5.648480 2.925810 5.029322 16 C 1.744933 4.180751 7.193456 2.963079 4.259810 17 C 1.713184 6.243458 9.564835 5.026020 5.902797 18 C 2.548560 6.293034 8.844781 4.134609 5.341871 19 C 8.187751 11.551197 12.409096 8.061850 9.202287 20 C 3.981353 7.585727 9.571939 4.822982 6.064147 21 C 4.689592 8.696399 10.951097 6.181910 7.142604 22 C 6.064671 9.926444 11.767507 7.068791 8.048946 23 C 6.768224 10.191782 11.356399 6.850751 8.033615 24 C 6.303701 9.266453 10.032603 5.653545 7.090708 25 C 4.992082 7.937771 9.071053 4.505094 6.048402 26 C 5.234399 2.378438 3.627490 2.351441 2.974537 27 C 6.420326 3.629211 2.350212 2.640097 3.594996 28 C 7.582908 4.082886 1.345623 4.025820 4.593212 29 C 7.804905 3.621508 2.352990 4.939344 5.064470 30 C 6.866461 2.348682 3.610706 4.791278 4.642793 31 C 5.541944 1.360348 4.068461 3.679556 3.634212 32 H 8.032632 6.881403 6.599583 4.755278 3.122986 33 H 6.706816 3.354585 4.874537 4.258756 2.138414 34 H 4.185777 4.779710 5.741179 0.973179 3.186230 35 H 2.821469 2.257594 6.221210 3.359119 4.116871 36 H 2.445945 7.138898 10.641955 6.089381 6.816631 37 H 4.402082 8.715743 11.480010 6.703468 7.451034 38 H 6.757550 10.798977 12.827498 8.107123 8.941906 39 H 7.134503 9.703751 9.872951 5.813716 7.366368 40 H 4.943181 7.302165 8.038390 3.597072 5.459612 41 H 6.584234 4.518008 2.591910 2.242966 3.714993 42 H 8.838615 4.509613 2.594336 5.982683 6.025969 43 H 7.289674 2.558744 4.510532 5.760447 5.374693 44 H 4.042290 2.325199 6.150042 3.364373 2.076414 45 H 3.492651 3.860679 6.737235 2.710535 2.045744 46 H 4.240093 4.668791 5.555252 2.582362 5.146937 47 H 3.515049 4.397874 6.618343 3.919745 5.946242 48 H 4.628909 3.510697 4.912385 3.303602 5.223037 6 7 8 9 10 6 N 0.000000 7 N 2.277025 0.000000 8 N 4.477840 6.452255 0.000000 9 N 9.246716 11.381677 7.636414 0.000000 10 C 1.325830 1.359173 5.770471 10.074341 0.000000 11 C 2.215295 1.321757 5.669262 11.409613 2.082215 12 C 2.434615 3.608369 3.348504 10.024570 3.468836 13 C 3.293550 4.371281 2.984075 10.049943 4.259167 14 C 4.616992 5.864061 2.479515 10.062455 5.710585 15 C 5.716363 6.861338 3.171587 10.378032 6.726707 16 C 4.734390 6.423423 1.306145 8.897069 5.994705 17 C 6.056301 8.046313 2.310500 7.761789 7.379083 18 C 5.280643 7.396040 1.378826 6.864338 6.596246 19 C 8.306247 10.492238 6.484246 1.168832 9.214765 20 C 5.679480 7.921314 2.458367 5.400580 6.925238 21 C 6.696165 8.958136 3.739806 4.834471 7.912300 22 C 7.413297 9.687725 4.881758 3.513228 8.532644 23 C 7.253317 9.493602 5.091413 2.593497 8.273574 24 C 6.322754 8.519181 4.241112 3.517783 7.330530 25 C 5.471754 7.686737 2.857340 4.839468 6.606062 26 C 3.989436 4.269704 4.445495 11.408690 4.575136 27 C 4.328845 4.312797 5.230478 11.629328 4.643920 28 C 5.393054 4.839252 6.581172 12.958264 5.455368 29 C 6.088512 5.303061 7.240001 14.019778 6.137043 30 C 5.853160 5.263590 6.699822 13.847276 6.084586 31 C 4.871975 4.765034 5.363361 12.605431 5.352164 32 H 2.099367 2.147919 6.402751 9.814957 1.081239 33 H 3.243903 2.150231 6.144035 12.337308 3.144072 34 H 3.187383 4.951821 2.007262 8.220881 4.309126 35 H 5.106668 6.105277 3.322164 10.952627 6.136513 36 H 6.920097 8.932023 3.353532 7.713157 8.231518 37 H 7.135403 9.349586 4.087143 5.638100 8.379766 38 H 8.298809 10.561729 5.844719 3.490930 9.397742 39 H 6.507141 8.594750 4.877754 3.499722 7.385641 40 H 4.942011 7.055717 2.497115 5.655061 6.043551 41 H 4.115505 4.383016 4.992807 10.851542 4.442890 42 H 7.024776 6.007453 8.316096 15.032407 6.943984 43 H 6.652191 5.944373 7.449712 14.739824 6.860006 44 H 3.265613 3.985616 4.025652 10.913055 4.126864 45 H 2.515066 4.206252 2.722376 9.146980 3.752827 46 H 5.600346 6.884624 2.989322 9.658194 6.597822 47 H 6.633049 7.865363 3.474505 10.552327 7.706286 48 H 6.042883 6.841154 4.178291 11.342705 6.900667 11 12 13 14 15 11 C 0.000000 12 C 2.530387 0.000000 13 C 3.343902 1.549814 0.000000 14 C 4.759820 2.542231 1.562527 0.000000 15 C 5.829966 3.904638 2.547168 1.528748 0.000000 16 C 5.428820 2.943083 2.518767 1.499962 2.482718 17 C 7.186846 4.731300 4.806523 3.906613 4.688863 18 C 6.673260 4.342710 4.275018 3.667248 4.353964 19 C 10.435133 8.939105 8.957396 8.923762 9.269732 20 C 7.408426 5.325241 5.295389 4.929443 5.480987 21 C 8.488119 6.431523 6.575284 6.150837 6.755289 22 C 9.371361 7.504108 7.641949 7.349193 7.873948 23 C 9.310853 7.651326 7.658557 7.549802 7.944074 24 C 8.337271 6.748900 6.593699 6.596410 6.896943 25 C 7.336831 5.536292 5.327132 5.232028 5.590831 26 C 3.214549 2.507961 1.520047 2.535741 3.004283 27 C 3.591422 3.564421 2.532455 3.633172 3.687730 28 C 4.219485 4.698659 3.805451 4.783977 4.700710 29 C 4.524892 5.058889 4.347468 5.136247 5.147873 30 C 4.225771 4.378081 3.844077 4.427436 4.680593 31 C 3.574100 3.102505 2.556232 3.121942 3.638265 32 H 3.125707 4.454630 5.185602 6.617821 7.575316 33 H 1.082237 2.865199 3.539340 4.816667 5.839681 34 H 4.323615 2.620178 1.926752 2.518963 3.096635 35 H 4.878734 2.756150 2.165336 1.094454 2.152065 36 H 8.097229 5.680270 5.861697 4.942665 5.694446 37 H 8.789069 6.631810 6.887202 6.320277 7.018079 38 H 10.258768 8.397453 8.620302 8.284150 8.844282 39 H 8.532732 7.172839 6.917525 7.071337 7.253117 40 H 6.693636 4.984168 4.568089 4.599734 4.841216 41 H 3.892848 3.804328 2.728299 3.878993 3.835116 42 H 5.346760 6.103792 5.430870 6.189294 6.119533 43 H 4.882642 5.059669 4.691991 5.099913 5.396127 44 H 2.751161 1.092715 2.188484 2.800138 4.218896 45 H 3.320520 1.092489 2.177530 2.751526 4.172377 46 H 6.008234 4.195856 2.769835 2.163932 1.092447 47 H 6.793149 4.708386 3.504963 2.172766 1.092534 48 H 5.791771 4.231046 2.806378 2.170443 1.093078 16 17 18 19 20 16 C 0.000000 17 C 2.430604 0.000000 18 C 2.227138 1.375129 0.000000 19 C 7.737005 6.607427 5.695513 0.000000 20 C 3.590624 2.532517 1.463812 4.231758 0.000000 21 C 4.723093 3.010800 2.498732 3.715376 1.403747 22 C 5.978007 4.391845 3.769464 2.451328 2.425954 23 C 6.328244 5.207999 4.270850 1.424669 2.807090 24 C 5.538007 4.950744 3.761074 2.452281 2.425548 25 C 4.153951 3.775220 2.485130 3.717730 1.402928 26 C 3.858651 6.228659 5.762578 10.342312 6.783950 27 C 4.889028 7.253306 6.593858 10.626569 7.430361 28 C 6.143238 8.541393 7.946163 11.974043 8.812565 29 C 6.580898 8.974183 8.570371 12.995935 9.584933 30 C 5.859248 8.174639 7.955088 12.774206 9.100730 31 C 4.508779 6.806185 6.592268 11.513202 7.759309 32 H 6.791205 8.005535 7.130406 9.048502 7.254316 33 H 5.684213 7.567783 7.194908 11.331487 8.079377 34 H 2.504487 4.264039 3.251711 7.155304 3.854958 35 H 2.112855 4.241686 4.322186 9.800357 5.691657 36 H 3.489903 1.080428 2.217417 6.599597 2.935801 37 H 4.832198 2.704346 2.724401 4.581703 2.162471 38 H 6.868585 5.049949 4.644309 2.671525 3.409868 39 H 6.179515 5.895547 4.631900 2.673709 3.409163 40 H 3.770157 4.054315 2.686082 4.593041 2.151007 41 H 4.922405 7.179734 6.341240 9.892394 6.994126 42 H 7.647278 10.042102 9.649624 14.023111 10.659563 43 H 6.495665 8.715907 8.641160 13.648810 9.859762 44 H 3.318138 5.018131 4.915002 9.810486 6.040077 45 H 2.548310 3.881138 3.481590 8.050149 4.411121 46 H 2.769068 4.823734 4.202073 8.587115 5.094533 47 H 2.705017 4.518852 4.411958 9.436611 5.587547 48 H 3.436242 5.719121 5.408659 10.250016 6.528574 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 2.413302 1.404013 0.000000 24 C 2.786649 2.425393 1.402685 0.000000 25 C 2.413241 2.788107 2.414276 1.385125 0.000000 26 C 8.084006 9.131806 9.079308 7.945481 6.721797 27 C 8.788120 9.707244 9.459264 8.213435 7.112335 28 C 10.170164 11.093272 10.827478 9.564272 8.484872 29 C 10.902903 11.924584 11.787474 10.582267 9.423263 30 C 10.352440 11.470368 11.493980 10.383959 9.139619 31 C 8.989531 10.128015 10.207089 9.145285 7.870946 32 H 8.164966 8.622910 8.246636 7.339437 6.804108 33 H 9.175082 10.145868 10.155416 9.177789 8.097343 34 H 5.216418 6.098369 5.912368 4.752466 3.560364 35 H 6.802835 8.072862 8.403177 7.536628 6.159095 36 H 2.896614 4.224465 5.272574 5.298400 4.307940 37 H 1.085820 2.132447 3.391961 3.872363 3.402179 38 H 2.147285 1.084794 2.157543 3.407266 3.872876 39 H 3.871473 3.407557 2.156429 1.084838 2.148005 40 H 3.395157 3.872637 3.398069 2.143404 1.084555 41 H 8.371178 9.176648 8.795798 7.495790 6.495068 42 H 11.982669 12.995301 12.832624 11.608873 10.470254 43 H 11.061635 12.231250 12.340445 11.279649 10.003982 44 H 7.056288 8.210900 8.492133 7.670914 6.422771 45 H 5.429909 6.511008 6.747631 5.958967 4.757354 46 H 6.431422 7.421910 7.324329 6.185830 4.961049 47 H 6.752334 7.911026 8.098111 7.160912 5.858666 48 H 7.821816 8.927380 8.946211 7.844537 6.564346 26 27 28 29 30 26 C 0.000000 27 C 1.395732 0.000000 28 C 2.408908 1.386714 0.000000 29 C 2.827934 2.431231 1.386848 0.000000 30 C 2.445925 2.789020 2.383488 1.390892 0.000000 31 C 1.396157 2.381020 2.722859 2.394996 1.385409 32 H 5.544097 5.469778 6.248339 7.021277 7.079928 33 H 3.048833 3.530083 3.898041 3.880976 3.437330 34 H 3.193674 3.608893 4.995119 5.878239 5.635454 35 H 2.745818 4.030896 4.986384 5.038660 4.080783 36 H 7.276490 8.325534 9.606969 10.004949 9.157529 37 H 8.398516 9.239277 10.603717 11.221403 10.548626 38 H 10.123638 10.743885 12.130593 12.930902 12.430186 39 H 8.158794 8.243846 9.546817 10.660060 10.602412 40 H 5.872298 6.147001 7.503556 8.496181 8.306076 41 H 2.148208 1.082551 2.148203 3.406362 3.871442 42 H 3.911459 3.406490 2.147817 1.083758 2.164641 43 H 3.412631 3.872560 3.381489 2.164740 1.084098 44 H 2.754024 3.995461 4.929927 4.986371 4.056836 45 H 3.456963 4.466169 5.687422 6.117928 5.427364 46 H 3.342348 3.698892 4.805099 5.515380 5.282621 47 H 4.009158 4.744100 5.675087 6.003518 5.440521 48 H 2.664246 3.194086 3.960051 4.292042 3.907118 31 32 33 34 35 31 C 0.000000 32 H 6.388863 0.000000 33 H 2.984333 4.158783 0.000000 34 H 4.433253 4.939266 4.902231 0.000000 35 H 2.805679 7.119489 4.724833 3.520544 0.000000 36 H 7.792971 8.813228 8.480563 5.304022 5.182406 37 H 9.167595 8.705528 9.401905 5.769278 6.820026 38 H 11.073880 9.456073 11.031131 7.137254 8.946158 39 H 9.436571 7.289652 9.410071 5.004489 8.073736 40 H 7.091966 6.295170 7.430678 2.706767 5.609875 41 H 3.369801 5.121592 4.109436 3.169942 4.519809 42 H 3.389333 7.778842 4.640867 6.931903 6.046748 43 H 2.136029 7.875036 3.955643 6.556215 4.551200 44 H 2.819903 5.162380 2.717396 3.609225 2.565761 45 H 4.109671 4.600052 3.811175 2.497775 3.081321 46 H 4.280291 7.336461 6.178407 2.661892 3.060139 47 H 4.441754 8.554480 6.765015 3.924701 2.517154 48 H 3.099894 7.787799 5.645600 3.746514 2.476299 36 37 38 39 40 36 H 0.000000 37 H 2.230932 0.000000 38 H 4.672135 2.458329 0.000000 39 H 6.321444 4.957162 4.301833 0.000000 40 H 4.793117 4.298564 4.957418 2.474503 0.000000 41 H 8.256048 8.933279 10.235656 7.421173 5.479951 42 H 11.068274 12.304445 14.006042 11.648196 9.525477 43 H 9.645911 11.172637 13.158059 11.552768 9.216620 44 H 5.893558 7.107566 9.046192 8.163830 5.935752 45 H 4.780128 5.600414 7.368940 6.489605 4.372782 46 H 5.843130 6.851011 8.437388 6.429440 4.112245 47 H 5.419396 6.911894 8.823666 7.601168 5.239649 48 H 6.721632 8.089212 9.909887 8.122569 5.743285 41 42 43 44 45 41 H 0.000000 42 H 4.290226 0.000000 43 H 4.955060 2.524268 0.000000 44 H 4.478171 5.983890 4.533707 0.000000 45 H 4.534707 7.173526 6.082345 1.773572 0.000000 46 H 3.533595 6.480100 6.118463 4.747884 4.370871 47 H 4.911831 6.926483 6.023940 4.906079 4.838885 48 H 3.541332 5.197612 4.614218 4.429096 4.737688 46 47 48 46 H 0.000000 47 H 1.773993 0.000000 48 H 1.771250 1.770558 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369139 0.0719669 0.0647942 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1490075366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000977 0.002219 -0.002869 Rot= 1.000000 -0.000096 0.000017 0.000039 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1278 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2086 340. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27972765 A.U. after 10 cycles NFock= 10 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 0.000094182 -0.000098067 0.000021745 2 9 0.000013328 0.000077176 0.000034568 3 9 -0.000111049 0.000044149 0.000070595 4 8 -0.000008775 0.000105174 -0.000263151 5 7 -0.000269386 -0.000232563 -0.000091488 6 7 -0.000029277 0.000309566 -0.000196151 7 7 -0.000084669 -0.000165931 0.000182286 8 7 -0.000077453 -0.000173466 0.000062247 9 7 0.000045627 -0.000016231 -0.000072940 10 6 0.000496193 -0.000009601 0.000136252 11 6 -0.000113054 0.000117537 -0.000057861 12 6 0.000024188 0.000202123 0.000008559 13 6 0.000212170 -0.000173073 0.000119752 14 6 -0.000055175 -0.000084383 0.000011004 15 6 -0.000042826 -0.000003099 -0.000035773 16 6 -0.000104406 0.000093185 -0.000009865 17 6 0.000024071 0.000035054 0.000129564 18 6 -0.000094333 0.000028234 0.000023301 19 6 -0.000153636 0.000060530 0.000104739 20 6 -0.000056262 0.000022495 0.000000080 21 6 0.000001211 -0.000037943 0.000102175 22 6 -0.000120277 0.000049268 0.000021623 23 6 0.000130332 -0.000045856 -0.000085899 24 6 -0.000037357 0.000037832 -0.000085980 25 6 0.000152197 -0.000042667 -0.000016784 26 6 0.000051472 0.000029230 0.000028864 27 6 -0.000015830 0.000027816 0.000026154 28 6 0.000186810 -0.000080657 -0.000152111 29 6 -0.000077041 0.000043953 0.000057819 30 6 0.000009417 0.000020444 -0.000016060 31 6 0.000026378 -0.000037356 -0.000052813 32 1 0.000036250 0.000008520 0.000018659 33 1 -0.000028991 -0.000058060 0.000002165 34 1 -0.000037044 0.000055163 -0.000040030 35 1 0.000035610 -0.000110961 0.000023220 36 1 -0.000009258 -0.000007349 0.000020745 37 1 0.000008805 -0.000016661 0.000016010 38 1 -0.000024425 0.000001865 0.000014196 39 1 0.000025111 -0.000000911 -0.000031586 40 1 0.000018737 -0.000020596 0.000002790 41 1 -0.000004415 -0.000005729 0.000030104 42 1 0.000011840 -0.000002865 -0.000006409 43 1 -0.000001635 -0.000004885 0.000006640 44 1 -0.000046558 -0.000023588 -0.000008170 45 1 -0.000035023 0.000042330 -0.000022772 46 1 0.000010499 0.000027998 0.000014799 47 1 0.000028099 0.000022875 -0.000008272 48 1 -0.000004371 -0.000010017 -0.000036539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496193 RMS 0.000093607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356780 RMS 0.000075714 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= -5.01D-06 DEPred=-8.75D-06 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 6.2410D-01 8.6601D-02 Trust test= 5.72D-01 RLast= 2.89D-02 DXMaxT set to 3.71D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00247 0.00373 0.00487 0.00763 0.00867 Eigenvalues --- 0.01085 0.01199 0.01298 0.01532 0.01551 Eigenvalues --- 0.01677 0.01734 0.01804 0.01816 0.01952 Eigenvalues --- 0.02012 0.02049 0.02052 0.02124 0.02133 Eigenvalues --- 0.02153 0.02172 0.02174 0.02175 0.02201 Eigenvalues --- 0.02208 0.02217 0.02224 0.02230 0.02238 Eigenvalues --- 0.02246 0.02255 0.02261 0.02323 0.02423 Eigenvalues --- 0.02451 0.02501 0.03301 0.04268 0.04521 Eigenvalues --- 0.04968 0.05332 0.05388 0.05573 0.05634 Eigenvalues --- 0.05906 0.06993 0.07575 0.09521 0.12672 Eigenvalues --- 0.15369 0.15934 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16072 0.16089 0.17059 Eigenvalues --- 0.18322 0.18942 0.20634 0.21894 0.21981 Eigenvalues --- 0.22366 0.22770 0.23345 0.23477 0.23566 Eigenvalues --- 0.23785 0.24029 0.24559 0.24911 0.24983 Eigenvalues --- 0.24995 0.24999 0.25000 0.25225 0.25419 Eigenvalues --- 0.26688 0.27736 0.29401 0.29559 0.29961 Eigenvalues --- 0.30529 0.33175 0.33895 0.34286 0.34458 Eigenvalues --- 0.34474 0.34577 0.34825 0.34838 0.35212 Eigenvalues --- 0.35393 0.35418 0.35447 0.35481 0.35531 Eigenvalues --- 0.35635 0.35683 0.35927 0.36189 0.36693 Eigenvalues --- 0.36909 0.39027 0.41443 0.41704 0.42264 Eigenvalues --- 0.43012 0.43134 0.43842 0.45146 0.45965 Eigenvalues --- 0.46463 0.46663 0.46710 0.46937 0.47161 Eigenvalues --- 0.47636 0.48007 0.48546 0.49774 0.51206 Eigenvalues --- 0.52291 0.52856 0.53540 0.55188 0.58373 Eigenvalues --- 0.63179 0.64082 1.22159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.19529893D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07378 0.21744 -0.19241 -0.03100 -0.04244 RFO-DIIS coefs: -0.02537 Iteration 1 RMS(Cart)= 0.00513837 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29745 0.00003 -0.00024 0.00014 -0.00010 3.29735 R2 3.23745 -0.00001 0.00010 -0.00001 0.00009 3.23754 R3 2.57069 0.00003 0.00007 0.00008 0.00014 2.57083 R4 2.54286 -0.00014 -0.00003 -0.00026 -0.00029 2.54257 R5 2.66034 -0.00018 -0.00000 -0.00032 -0.00033 2.66002 R6 1.83904 -0.00005 0.00005 -0.00013 -0.00009 1.83895 R7 2.56797 0.00014 -0.00019 0.00022 0.00004 2.56801 R8 2.55198 -0.00003 0.00012 -0.00003 0.00009 2.55206 R9 2.73138 -0.00001 -0.00016 -0.00013 -0.00029 2.73110 R10 2.50546 0.00003 0.00000 0.00004 0.00005 2.50550 R11 2.56846 -0.00003 -0.00003 -0.00005 -0.00008 2.56838 R12 2.49776 0.00019 -0.00023 0.00020 -0.00003 2.49773 R13 2.46826 0.00007 0.00003 0.00000 0.00003 2.46829 R14 2.60560 0.00009 -0.00007 0.00009 0.00001 2.60562 R15 2.20877 -0.00001 -0.00003 -0.00002 -0.00005 2.20872 R16 2.04325 0.00004 -0.00003 0.00010 0.00006 2.04331 R17 2.04513 -0.00000 0.00005 0.00002 0.00006 2.04519 R18 2.92872 0.00012 -0.00029 0.00031 0.00002 2.92874 R19 2.06493 0.00002 0.00016 -0.00003 0.00012 2.06506 R20 2.06451 -0.00003 0.00010 -0.00004 0.00006 2.06457 R21 2.95275 0.00036 -0.00019 0.00064 0.00045 2.95319 R22 2.87247 0.00002 -0.00011 0.00014 0.00003 2.87250 R23 2.88891 0.00001 0.00003 -0.00000 0.00002 2.88894 R24 2.83452 0.00027 -0.00017 0.00040 0.00023 2.83475 R25 2.06822 -0.00010 0.00006 -0.00006 -0.00000 2.06822 R26 2.06442 -0.00001 0.00000 -0.00002 -0.00002 2.06440 R27 2.06459 -0.00004 0.00007 -0.00006 0.00000 2.06459 R28 2.06562 0.00003 -0.00004 0.00007 0.00003 2.06565 R29 2.59862 -0.00008 0.00003 -0.00008 -0.00005 2.59857 R30 2.04171 0.00002 -0.00002 0.00005 0.00003 2.04174 R31 2.76620 -0.00003 0.00003 -0.00007 -0.00004 2.76616 R32 2.69223 -0.00007 0.00015 -0.00008 0.00007 2.69230 R33 2.65270 0.00007 -0.00011 0.00007 -0.00004 2.65266 R34 2.65115 0.00012 -0.00018 0.00016 -0.00003 2.65112 R35 2.61457 -0.00011 0.00007 -0.00015 -0.00008 2.61449 R36 2.05190 -0.00001 0.00005 0.00001 0.00006 2.05196 R37 2.65320 0.00010 -0.00014 0.00014 -0.00000 2.65320 R38 2.04996 0.00002 0.00000 0.00005 0.00005 2.05001 R39 2.65069 0.00006 -0.00010 0.00007 -0.00003 2.65066 R40 2.61751 -0.00010 0.00009 -0.00015 -0.00006 2.61745 R41 2.05005 0.00003 -0.00002 0.00007 0.00005 2.05010 R42 2.04951 -0.00000 0.00001 0.00000 0.00001 2.04952 R43 2.63755 0.00000 -0.00006 0.00003 -0.00003 2.63752 R44 2.63835 0.00001 0.00001 0.00001 0.00002 2.63837 R45 2.62051 0.00005 -0.00003 0.00010 0.00007 2.62058 R46 2.04573 0.00001 -0.00002 0.00000 -0.00001 2.04571 R47 2.62076 0.00005 -0.00006 0.00008 0.00002 2.62078 R48 2.62840 -0.00003 0.00006 -0.00005 0.00002 2.62842 R49 2.04801 0.00001 -0.00002 0.00002 0.00000 2.04801 R50 2.61804 -0.00001 -0.00003 -0.00002 -0.00005 2.61800 R51 2.04865 -0.00000 0.00002 -0.00000 0.00002 2.04867 A1 1.55876 0.00016 -0.00012 0.00033 0.00021 1.55898 A2 1.86075 -0.00010 0.00036 -0.00033 0.00003 1.86078 A3 1.91461 -0.00018 0.00027 -0.00058 -0.00032 1.91429 A4 2.10247 0.00014 0.00011 0.00035 0.00047 2.10294 A5 2.26248 0.00004 -0.00032 0.00026 -0.00006 2.26242 A6 1.77424 0.00033 -0.00055 0.00110 0.00056 1.77480 A7 1.77859 0.00025 -0.00040 0.00087 0.00047 1.77905 A8 1.95587 0.00007 0.00006 0.00012 0.00019 1.95606 A9 2.02450 -0.00035 0.00061 -0.00123 -0.00062 2.02388 A10 2.11339 0.00018 -0.00032 0.00065 0.00033 2.11371 A11 2.14527 0.00017 -0.00028 0.00057 0.00029 2.14556 A12 1.93276 -0.00005 0.00008 -0.00015 -0.00008 1.93268 A13 2.14101 -0.00003 0.00014 -0.00021 -0.00007 2.14093 A14 2.20936 0.00008 -0.00021 0.00037 0.00016 2.20952 A15 1.95774 -0.00003 0.00018 -0.00030 -0.00012 1.95761 A16 1.90238 0.00004 -0.00025 0.00016 -0.00009 1.90229 A17 1.86057 0.00001 0.00004 0.00019 0.00023 1.86081 A18 1.93091 -0.00004 -0.00005 -0.00030 -0.00035 1.93055 A19 1.91609 0.00004 -0.00016 0.00043 0.00027 1.91636 A20 1.89387 -0.00002 0.00025 -0.00016 0.00009 1.89396 A21 1.91594 0.00011 -0.00016 0.00053 0.00037 1.91631 A22 1.92768 0.00002 0.00003 0.00041 0.00044 1.92812 A23 1.86397 -0.00011 0.00001 -0.00054 -0.00053 1.86344 A24 1.91175 0.00001 -0.00011 0.00046 0.00035 1.91210 A25 1.91218 -0.00013 0.00011 -0.00066 -0.00055 1.91163 A26 1.93182 0.00009 0.00012 -0.00023 -0.00011 1.93172 A27 1.93674 -0.00014 0.00009 -0.00019 -0.00010 1.93664 A28 1.93115 0.00027 -0.00023 0.00122 0.00099 1.93214 A29 1.88264 -0.00004 0.00004 -0.00043 -0.00039 1.88224 A30 1.92181 -0.00004 -0.00030 0.00022 -0.00008 1.92173 A31 1.90463 0.00005 0.00024 -0.00039 -0.00016 1.90448 A32 1.88555 -0.00011 0.00018 -0.00048 -0.00029 1.88525 A33 1.92295 -0.00005 -0.00002 -0.00027 -0.00030 1.92266 A34 1.93511 0.00000 0.00010 0.00005 0.00015 1.93526 A35 1.93131 0.00004 -0.00002 0.00014 0.00013 1.93144 A36 1.89481 0.00002 -0.00004 0.00009 0.00004 1.89485 A37 1.88983 0.00001 -0.00009 -0.00002 -0.00010 1.88972 A38 1.88864 -0.00001 0.00006 0.00001 0.00008 1.88871 A39 1.98640 -0.00018 0.00010 -0.00035 -0.00025 1.98615 A40 2.13223 -0.00006 0.00026 -0.00010 0.00016 2.13239 A41 2.16451 0.00024 -0.00036 0.00043 0.00008 2.16459 A42 1.93292 -0.00011 0.00014 -0.00031 -0.00017 1.93275 A43 2.10357 0.00006 -0.00011 0.00020 0.00009 2.10367 A44 2.24656 0.00005 -0.00003 0.00009 0.00006 2.24662 A45 1.99079 0.00006 -0.00020 0.00022 0.00002 1.99082 A46 2.08906 -0.00001 0.00005 -0.00007 -0.00003 2.08903 A47 2.20329 -0.00005 0.00015 -0.00014 0.00001 2.20330 A48 2.11577 -0.00004 0.00011 -0.00010 0.00002 2.11579 A49 2.09757 -0.00000 0.00003 -0.00002 0.00001 2.09758 A50 2.06984 0.00004 -0.00014 0.00011 -0.00003 2.06982 A51 2.11181 -0.00002 0.00008 -0.00006 0.00002 2.11183 A52 2.09536 0.00003 -0.00009 0.00008 -0.00000 2.09536 A53 2.07595 -0.00001 0.00001 -0.00003 -0.00002 2.07593 A54 2.09319 -0.00003 0.00012 -0.00005 0.00007 2.09326 A55 2.10168 -0.00001 0.00008 -0.00003 0.00005 2.10173 A56 2.08830 0.00004 -0.00020 0.00008 -0.00012 2.08818 A57 2.09665 -0.00007 0.00011 -0.00012 -0.00001 2.09664 A58 2.09964 0.00001 0.00014 0.00002 0.00016 2.09980 A59 2.08690 0.00006 -0.00025 0.00010 -0.00015 2.08675 A60 2.09432 -0.00003 0.00017 -0.00004 0.00013 2.09445 A61 2.08837 0.00004 -0.00020 0.00007 -0.00012 2.08825 A62 2.10049 -0.00001 0.00002 -0.00003 -0.00001 2.10048 A63 2.11030 -0.00003 0.00002 -0.00007 -0.00005 2.11025 A64 2.07959 0.00004 -0.00011 0.00009 -0.00002 2.07957 A65 2.09328 -0.00001 0.00009 -0.00002 0.00007 2.09335 A66 2.10344 -0.00004 -0.00014 0.00005 -0.00009 2.10334 A67 2.13635 0.00004 0.00005 -0.00000 0.00004 2.13639 A68 2.04278 -0.00001 0.00008 -0.00004 0.00004 2.04282 A69 2.09330 0.00002 -0.00005 0.00007 0.00003 2.09332 A70 2.08824 -0.00004 0.00000 -0.00018 -0.00017 2.08807 A71 2.10160 0.00002 0.00004 0.00010 0.00015 2.10175 A72 2.07098 0.00004 -0.00000 0.00013 0.00013 2.07111 A73 2.07481 0.00001 -0.00004 0.00002 -0.00002 2.07479 A74 2.13739 -0.00005 0.00004 -0.00015 -0.00011 2.13728 A75 2.06299 0.00003 -0.00003 0.00010 0.00008 2.06307 A76 2.09910 -0.00003 0.00000 -0.00015 -0.00015 2.09895 A77 2.12110 0.00000 0.00002 0.00004 0.00007 2.12116 A78 2.08100 -0.00000 0.00002 -0.00003 -0.00001 2.08099 A79 2.12078 0.00001 0.00002 0.00007 0.00009 2.12088 A80 2.08140 -0.00000 -0.00004 -0.00004 -0.00008 2.08132 A81 2.08165 0.00000 0.00004 0.00000 0.00005 2.08169 A82 2.05254 -0.00002 0.00002 -0.00004 -0.00002 2.05252 A83 2.14891 0.00001 -0.00007 0.00004 -0.00003 2.14889 A84 3.13799 0.00019 0.00052 0.00377 0.00428 3.14227 A85 3.14282 0.00002 -0.00069 0.00170 0.00101 3.14383 D1 -0.00133 0.00005 -0.00066 0.00228 0.00162 0.00030 D2 3.13043 0.00003 -0.00031 0.00105 0.00074 3.13117 D3 0.00546 -0.00004 0.00059 -0.00205 -0.00146 0.00399 D4 -3.12043 -0.00001 0.00008 -0.00062 -0.00054 -3.12097 D5 1.18757 0.00008 0.00188 -0.00136 0.00052 1.18809 D6 -0.92224 -0.00002 0.00210 -0.00254 -0.00044 -0.92268 D7 -3.02398 -0.00008 0.00194 -0.00217 -0.00024 -3.02422 D8 0.01059 -0.00003 0.00020 -0.00102 -0.00082 0.00976 D9 3.06933 -0.00001 0.00079 -0.00064 0.00015 3.06947 D10 -0.01283 0.00002 -0.00010 0.00070 0.00060 -0.01223 D11 3.14044 0.00000 -0.00032 -0.00010 -0.00041 3.14003 D12 -3.06167 -0.00000 -0.00080 0.00028 -0.00052 -3.06219 D13 0.09160 -0.00003 -0.00101 -0.00052 -0.00153 0.09007 D14 -1.57727 -0.00004 0.00072 -0.00125 -0.00052 -1.57779 D15 2.56144 0.00000 0.00084 -0.00077 0.00007 2.56151 D16 0.52048 0.00000 0.00065 -0.00077 -0.00012 0.52036 D17 1.46299 -0.00003 0.00148 -0.00083 0.00066 1.46365 D18 -0.68149 0.00002 0.00161 -0.00035 0.00125 -0.68023 D19 -2.72245 0.00002 0.00142 -0.00035 0.00106 -2.72139 D20 -0.00547 0.00004 -0.00025 0.00108 0.00083 -0.00463 D21 3.12896 0.00000 0.00006 0.00006 0.00011 3.12907 D22 -0.00181 -0.00003 0.00020 -0.00070 -0.00050 -0.00232 D23 -3.13609 0.00001 -0.00011 0.00035 0.00023 -3.13586 D24 0.00866 0.00000 -0.00005 -0.00002 -0.00007 0.00859 D25 3.13801 0.00003 0.00018 0.00080 0.00098 3.13900 D26 -0.00322 -0.00005 0.00053 -0.00184 -0.00131 -0.00453 D27 -3.13477 -0.00002 0.00018 -0.00058 -0.00041 -3.13518 D28 0.00763 0.00001 -0.00007 0.00021 0.00014 0.00778 D29 3.13982 0.00001 -0.00006 0.00041 0.00035 3.14018 D30 0.95270 -0.00007 -0.00126 0.00160 0.00034 0.95303 D31 3.07209 0.00004 -0.00140 0.00274 0.00134 3.07343 D32 -1.08896 0.00007 -0.00125 0.00233 0.00108 -1.08788 D33 3.08098 -0.00007 -0.00149 0.00137 -0.00012 3.08087 D34 -1.08281 0.00003 -0.00163 0.00252 0.00089 -1.08192 D35 1.03932 0.00007 -0.00148 0.00211 0.00063 1.03996 D36 -1.11247 -0.00010 -0.00132 0.00126 -0.00006 -1.11252 D37 1.00692 0.00001 -0.00145 0.00240 0.00095 1.00787 D38 3.12906 0.00005 -0.00130 0.00200 0.00069 3.12975 D39 -1.01576 0.00006 0.00118 0.00039 0.00156 -1.01420 D40 1.12297 0.00011 0.00069 0.00139 0.00208 1.12506 D41 -3.10119 0.00011 0.00081 0.00124 0.00205 -3.09914 D42 -3.12806 -0.00010 0.00142 -0.00083 0.00059 -3.12747 D43 -0.98933 -0.00006 0.00094 0.00017 0.00111 -0.98822 D44 1.06969 -0.00006 0.00106 0.00003 0.00108 1.07077 D45 1.04485 -0.00000 0.00128 -0.00017 0.00112 1.04596 D46 -3.09960 0.00004 0.00080 0.00084 0.00164 -3.09797 D47 -1.04058 0.00005 0.00091 0.00069 0.00161 -1.03898 D48 -0.03761 0.00004 0.00221 0.00038 0.00259 -0.03502 D49 -3.14027 0.00006 0.00280 0.00019 0.00299 -3.13728 D50 2.03648 0.00004 0.00209 0.00035 0.00243 2.03891 D51 -1.06619 0.00007 0.00268 0.00015 0.00283 -1.06335 D52 -2.13669 0.00003 0.00210 0.00034 0.00244 -2.13424 D53 1.04384 0.00005 0.00269 0.00015 0.00284 1.04668 D54 1.01335 0.00011 -0.00078 0.00058 -0.00020 1.01315 D55 3.11138 0.00010 -0.00078 0.00054 -0.00024 3.11114 D56 -1.07602 0.00011 -0.00065 0.00069 0.00004 -1.07598 D57 -1.13079 -0.00012 -0.00034 -0.00099 -0.00133 -1.13212 D58 0.96724 -0.00013 -0.00034 -0.00103 -0.00137 0.96587 D59 3.06302 -0.00012 -0.00021 -0.00089 -0.00110 3.06193 D60 3.08556 0.00001 -0.00053 -0.00031 -0.00083 3.08473 D61 -1.09959 0.00000 -0.00053 -0.00035 -0.00087 -1.10047 D62 0.99619 0.00001 -0.00039 -0.00020 -0.00059 0.99560 D63 2.32508 -0.00000 -0.00122 -0.00277 -0.00400 2.32108 D64 -0.82737 -0.00004 -0.00084 -0.00414 -0.00497 -0.83234 D65 -1.81069 -0.00002 -0.00147 -0.00203 -0.00350 -1.81419 D66 1.32005 -0.00005 -0.00109 -0.00339 -0.00447 1.31558 D67 0.26784 -0.00005 -0.00125 -0.00266 -0.00391 0.26393 D68 -2.88461 -0.00008 -0.00086 -0.00402 -0.00488 -2.88949 D69 -0.00852 0.00003 -0.00043 0.00151 0.00108 -0.00744 D70 -3.13999 0.00003 -0.00044 0.00130 0.00086 -3.13913 D71 3.11572 -0.00001 0.00014 -0.00007 0.00007 3.11579 D72 -0.01575 -0.00000 0.00012 -0.00028 -0.00016 -0.01590 D73 3.00192 0.00002 0.00087 0.00035 0.00122 3.00314 D74 -0.14219 0.00001 0.00093 0.00021 0.00114 -0.14105 D75 -0.15032 0.00001 0.00089 0.00057 0.00145 -0.14886 D76 2.98876 0.00001 0.00095 0.00043 0.00138 2.99014 D77 3.13358 -0.00000 0.00008 -0.00011 -0.00003 3.13355 D78 -0.01984 0.00000 0.00003 -0.00006 -0.00003 -0.01987 D79 -0.00554 0.00000 0.00003 0.00002 0.00005 -0.00549 D80 3.12422 0.00001 -0.00003 0.00007 0.00005 3.12427 D81 -3.13496 0.00000 -0.00006 0.00008 0.00002 -3.13494 D82 0.00041 -0.00000 -0.00000 -0.00002 -0.00002 0.00039 D83 0.00418 -0.00000 -0.00000 -0.00005 -0.00005 0.00413 D84 3.13956 -0.00001 0.00006 -0.00015 -0.00010 3.13946 D85 0.00285 -0.00000 -0.00004 0.00001 -0.00003 0.00282 D86 3.13891 0.00000 -0.00003 0.00007 0.00004 3.13895 D87 -3.12704 -0.00000 0.00001 -0.00004 -0.00003 -3.12707 D88 0.00903 -0.00000 0.00002 0.00002 0.00004 0.00906 D89 3.14136 0.00000 0.00004 0.00006 0.00010 3.14146 D90 0.00128 -0.00000 0.00003 -0.00002 0.00001 0.00129 D91 0.00525 -0.00000 0.00003 0.00001 0.00004 0.00529 D92 -3.13483 -0.00000 0.00002 -0.00007 -0.00005 -3.13488 D93 3.14050 -0.00000 -0.00001 -0.00009 -0.00011 3.14039 D94 0.00048 -0.00000 -0.00006 -0.00005 -0.00011 0.00037 D95 -0.00261 -0.00000 -0.00001 -0.00001 -0.00002 -0.00263 D96 3.14056 0.00000 -0.00006 0.00003 -0.00002 3.14053 D97 -0.00016 0.00000 -0.00001 0.00005 0.00004 -0.00012 D98 -3.13549 0.00001 -0.00006 0.00015 0.00009 -3.13541 D99 3.13985 -0.00000 0.00004 -0.00000 0.00004 3.13989 D100 0.00452 0.00000 -0.00001 0.00010 0.00009 0.00461 D101 -3.10454 0.00000 0.00002 -0.00008 -0.00006 -3.10461 D102 0.02637 0.00001 0.00006 -0.00017 -0.00011 0.02625 D103 0.00015 -0.00002 -0.00055 0.00010 -0.00044 -0.00030 D104 3.13106 -0.00001 -0.00051 0.00001 -0.00049 3.13056 D105 -0.02348 0.00004 0.00038 -0.00010 0.00028 -0.02320 D106 3.10377 -0.00002 0.00008 -0.00013 -0.00004 3.10373 D107 -3.12741 0.00006 0.00096 -0.00029 0.00067 -3.12674 D108 -0.00017 0.00001 0.00066 -0.00032 0.00035 0.00018 D109 3.14064 0.00000 0.00021 -0.00011 0.00010 3.14074 D110 0.00025 0.00002 0.00007 0.00020 0.00027 0.00052 D111 0.00981 -0.00000 0.00017 -0.00002 0.00015 0.00996 D112 -3.13058 0.00001 0.00003 0.00030 0.00033 -3.13026 D113 -3.14100 0.00001 0.00019 0.00001 0.00020 -3.14080 D114 -0.00097 0.00000 -0.00010 0.00018 0.00007 -0.00090 D115 -0.00061 -0.00000 0.00032 -0.00030 0.00002 -0.00059 D116 3.13942 -0.00001 0.00003 -0.00014 -0.00010 3.13932 D117 0.00057 -0.00001 -0.00022 0.00009 -0.00013 0.00044 D118 3.13994 -0.00001 -0.00035 0.00023 -0.00012 3.13982 D119 -3.13944 -0.00000 0.00007 -0.00007 -0.00000 -3.13944 D120 -0.00007 -0.00001 -0.00006 0.00007 0.00001 -0.00006 D121 3.12727 -0.00005 -0.00058 0.00020 -0.00038 3.12690 D122 -0.00019 0.00001 -0.00028 0.00022 -0.00006 -0.00026 D123 -0.01215 -0.00004 -0.00045 0.00006 -0.00039 -0.01253 D124 -3.13961 0.00001 -0.00015 0.00008 -0.00007 -3.13968 Item Value Threshold Converged? Maximum Force 0.000357 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.023339 0.000006 NO RMS Displacement 0.005140 0.000004 NO Predicted change in Energy=-3.540267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943923 8.016175 6.697592 2 9 0 -2.025480 10.803804 2.881660 3 9 0 2.340006 9.522482 -0.079643 4 8 0 1.112728 8.394176 4.408654 5 7 0 1.141937 11.168640 5.047003 6 7 0 2.198962 10.894710 5.855925 7 7 0 2.717588 12.550851 4.382501 8 7 0 -0.473269 7.347994 6.499180 9 7 0 3.690243 4.183654 12.063004 10 6 0 3.106255 11.753840 5.412524 11 6 0 1.476136 12.146271 4.177300 12 6 0 -0.067399 10.381552 5.128851 13 6 0 -0.039796 9.165701 4.168174 14 6 0 -1.327238 8.304795 4.376887 15 6 0 -1.323549 7.083572 3.457263 16 6 0 -1.449741 7.872280 5.808031 17 6 0 -2.173685 7.325738 8.063312 18 6 0 -0.858906 7.034255 7.785272 19 6 0 2.915968 4.672778 11.336810 20 6 0 0.107841 6.434179 8.706138 21 6 0 -0.196433 6.253402 10.064513 22 6 0 0.717317 5.677071 10.928833 23 6 0 1.971833 5.266581 10.450360 24 6 0 2.288673 5.446754 9.095875 25 6 0 1.365455 6.023437 8.239377 26 6 0 0.051805 9.654925 2.731910 27 6 0 1.164290 9.346090 1.947675 28 6 0 1.255930 9.835275 0.653312 29 6 0 0.273560 10.634877 0.088544 30 6 0 -0.840650 10.950356 0.859006 31 6 0 -0.930018 10.460358 2.151757 32 1 0 4.089009 11.809070 5.860066 33 1 0 0.787867 12.527310 3.434060 34 1 0 1.001015 7.993901 5.288590 35 1 0 -2.192097 8.931278 4.137368 36 1 0 -2.723997 7.159343 8.978093 37 1 0 -1.156626 6.577411 10.454541 38 1 0 0.473238 5.544084 11.977439 39 1 0 3.257993 5.130987 8.724874 40 1 0 1.609331 6.157008 7.191067 41 1 0 1.955853 8.732970 2.359272 42 1 0 0.382730 10.999576 -0.926153 43 1 0 -1.639662 11.572452 0.471875 44 1 0 -0.924871 11.023478 4.912419 45 1 0 -0.145368 10.035133 6.162059 46 1 0 -0.435177 6.475400 3.642566 47 1 0 -2.209090 6.466335 3.625992 48 1 0 -1.315946 7.390697 2.408230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814120 0.000000 3 F 8.724666 5.428496 0.000000 4 O 4.673173 4.241033 4.787911 0.000000 5 N 5.418186 3.854133 5.516132 2.847103 0.000000 6 N 5.953455 5.167245 6.093756 3.086610 1.358931 7 N 7.614174 5.272703 5.405952 4.455806 2.198806 8 N 2.567092 5.238170 7.478223 2.824922 4.394889 9 N 9.353503 12.680416 13.333046 9.108302 10.222924 10 C 7.226769 5.800219 5.977457 4.033515 2.081972 11 C 6.553357 3.967645 5.074653 3.776745 1.350494 12 C 4.041083 3.010355 5.801897 2.420960 1.445234 13 C 4.019120 2.877748 4.882079 1.407620 2.486081 14 C 2.843000 2.994710 5.898483 2.441810 3.840246 15 C 3.741001 3.829379 5.646205 2.925453 5.029282 16 C 1.744880 4.181979 7.193751 2.965953 4.261683 17 C 1.713230 6.242469 9.565919 5.029771 5.904182 18 C 2.548432 6.294108 8.847666 4.139840 5.347394 19 C 8.187732 11.554087 12.417196 8.068446 9.214395 20 C 3.981234 7.587438 9.576540 4.829053 6.072376 21 C 4.689586 8.697409 10.955560 6.187532 7.150259 22 C 6.064609 9.927906 11.773141 7.074726 8.058136 23 C 6.768174 10.194339 11.363503 6.857268 8.044830 24 C 6.303471 9.269647 10.040135 5.660405 7.102700 25 C 4.991877 7.940747 9.077398 4.512063 6.059235 26 C 5.233214 2.378541 3.627428 2.350855 2.973109 27 C 6.419330 3.629309 2.350200 2.639170 3.595556 28 C 7.581637 4.083042 1.345468 4.024905 4.592971 29 C 7.803161 3.621549 2.352852 4.938451 5.062144 30 C 6.864566 2.348708 3.610604 4.790589 4.638709 31 C 5.540259 1.360423 4.068392 3.679063 3.630029 32 H 8.034279 6.875205 6.600579 4.756716 3.123533 33 H 6.702778 3.345226 4.876908 4.258892 2.138442 34 H 4.189072 4.780014 5.739981 0.973133 3.187035 35 H 2.820887 2.260734 6.218735 3.359158 4.116918 36 H 2.446060 7.136982 10.642891 6.093032 6.817138 37 H 4.402174 8.715838 11.483419 6.708454 7.456825 38 H 6.757589 10.800067 12.832993 8.112859 8.950628 39 H 7.134279 9.707682 9.881673 5.820681 7.379545 40 H 4.942888 7.305857 8.045093 3.604630 5.471008 41 H 6.583512 4.517992 2.592144 2.241786 3.717371 42 H 8.836786 4.509683 2.594093 5.981737 6.023585 43 H 7.287507 2.558660 4.510466 5.759802 5.369558 44 H 4.038228 2.320253 6.150861 3.364345 2.076266 45 H 3.492119 3.858327 6.737859 2.711084 2.045811 46 H 4.242756 4.673662 5.553485 2.581590 5.146479 47 H 3.518055 4.404699 6.615591 3.919644 5.946455 48 H 4.630353 3.518078 4.909176 3.302594 5.222755 6 7 8 9 10 6 N 0.000000 7 N 2.276567 0.000000 8 N 4.487069 6.460002 0.000000 9 N 9.262290 11.399394 7.635707 0.000000 10 C 1.325855 1.359130 5.779731 10.093446 0.000000 11 C 2.215100 1.321740 5.675806 11.423217 2.082563 12 C 2.434822 3.608192 3.353358 10.030768 3.469254 13 C 3.293936 4.371309 2.987566 10.052977 4.259637 14 C 4.618365 5.864268 2.479689 10.061577 5.711770 15 C 5.717205 6.861341 3.169567 10.373352 6.727378 16 C 4.738185 6.425558 1.306162 8.896633 5.998335 17 C 6.060540 8.048275 2.310502 7.762466 7.383260 18 C 5.289238 7.402904 1.378833 6.864378 6.605067 19 C 8.322657 10.510271 6.484317 1.168804 9.234436 20 C 5.691470 7.932105 2.458335 5.400650 6.938096 21 C 6.707597 8.968536 3.739835 4.835709 7.924870 22 C 7.426535 9.700742 4.881732 3.514958 8.547737 23 C 7.268855 9.509766 5.091427 2.593509 8.291636 24 C 6.339207 8.536279 4.240974 3.516202 7.349480 25 C 5.486791 7.701356 2.857209 4.838344 6.622613 26 C 3.988335 4.268165 4.448591 11.412378 4.573926 27 C 4.329340 4.314117 5.233563 11.634048 4.644746 28 C 5.392484 4.839178 6.584137 12.963324 5.454786 29 C 6.085833 5.299273 7.242762 14.024254 6.133596 30 C 5.849062 5.257153 6.702502 13.850878 6.079323 31 C 4.868268 4.759350 5.366146 12.608595 5.347635 32 H 2.099608 2.148077 6.412804 9.837806 1.081273 33 H 3.243764 2.150330 6.149043 12.349051 3.144439 34 H 3.189300 4.953122 2.014010 8.224513 4.310978 35 H 5.107827 6.104622 3.322546 10.952514 6.137215 36 H 6.923613 8.933010 3.353561 7.714524 8.234957 37 H 7.144670 9.357414 4.087256 5.639979 8.389846 38 H 8.311453 10.574260 5.844767 3.493882 9.412330 39 H 6.524792 8.614095 4.877618 3.496769 7.406543 40 H 4.957428 7.070892 2.496874 5.653326 6.060407 41 H 4.118106 4.387472 4.995761 10.856648 4.446508 42 H 7.021843 6.003318 8.318795 15.037109 6.940124 43 H 6.646981 5.935982 7.452175 14.743015 6.853221 44 H 3.265749 3.985122 4.028764 10.918486 4.127167 45 H 2.515645 4.206208 2.727982 9.152752 3.753506 46 H 5.600710 6.884660 2.987159 9.652719 6.598214 47 H 6.634306 7.865481 3.470677 10.544948 7.707288 48 H 6.043119 6.840639 4.177056 11.338506 6.900628 11 12 13 14 15 11 C 0.000000 12 C 2.530253 0.000000 13 C 3.343939 1.549825 0.000000 14 C 4.759798 2.542747 1.562763 0.000000 15 C 5.829889 3.904970 2.547288 1.528760 0.000000 16 C 5.430197 2.944249 2.519923 1.500083 2.482759 17 C 7.187477 4.731332 4.807395 3.907014 4.690103 18 C 6.678517 4.345970 4.277546 3.667519 4.353158 19 C 10.449153 8.945912 8.961710 8.923949 9.266752 20 C 7.416913 5.330052 5.298691 4.929612 5.479168 21 C 8.496038 6.435762 6.578209 6.151099 6.753911 22 C 9.381341 7.509176 7.645278 7.349363 7.871959 23 C 9.323472 7.657667 7.662614 7.549946 7.941310 24 C 8.350816 6.755782 6.598074 6.596367 6.893567 25 C 7.348593 5.542708 5.331346 5.232019 5.587776 26 C 3.213203 2.507493 1.520061 2.535855 3.004928 27 C 3.592977 3.564985 2.532385 3.632227 3.686080 28 C 4.219915 4.698943 3.805455 4.783318 4.699758 29 C 4.521993 5.058173 4.347418 5.136313 5.148863 30 C 4.220045 4.376417 3.844080 4.428458 4.683604 31 C 3.568571 3.100550 2.556280 3.123370 3.641689 32 H 3.126102 4.455133 5.186225 6.619328 7.576251 33 H 1.082270 2.864973 3.538977 4.815830 5.838912 34 H 4.324683 2.620669 1.926587 2.519647 3.096136 35 H 4.877880 2.756932 2.165249 1.094454 2.151960 36 H 8.096801 5.679508 5.862229 4.943085 5.696188 37 H 8.794737 6.634824 6.889483 6.320668 7.017547 38 H 10.268245 8.402176 8.623453 8.284422 8.842617 39 H 8.548080 7.180394 6.922272 7.071238 7.249197 40 H 6.706103 4.991086 4.572717 4.599570 4.837520 41 H 3.896919 3.805514 2.728002 3.877214 3.831524 42 H 5.343751 6.103084 5.430818 6.189351 6.120524 43 H 4.875206 5.057437 4.691976 5.101402 5.400232 44 H 2.750618 1.092780 2.188285 2.799987 4.218919 45 H 3.320459 1.092523 2.177760 2.752767 4.173217 46 H 6.008148 4.195514 2.769533 2.163721 1.092436 47 H 6.793121 4.708965 3.505192 2.172888 1.092535 48 H 5.791443 4.231532 2.806528 2.170556 1.093094 16 17 18 19 20 16 C 0.000000 17 C 2.430863 0.000000 18 C 2.227297 1.375105 0.000000 19 C 7.737158 6.607462 5.695583 0.000000 20 C 3.590713 2.532482 1.463791 4.231849 0.000000 21 C 4.723259 3.010686 2.498708 3.715394 1.403725 22 C 5.978101 4.391720 3.769404 2.451350 2.425912 23 C 6.328353 5.208017 4.270884 1.424706 2.807145 24 C 5.537945 4.950698 3.760996 2.452412 2.425476 25 C 4.153912 3.775248 2.485105 3.717857 1.402914 26 C 3.859402 6.229107 5.764874 10.347440 6.787323 27 C 4.889542 7.254303 6.596623 10.633159 7.434523 28 C 6.143706 8.542139 7.948779 11.980994 8.816664 29 C 6.581355 8.974203 8.572431 13.002016 9.588339 30 C 5.859897 8.174158 7.956716 12.779066 9.103459 31 C 4.509612 6.805809 6.593916 11.517504 7.761906 32 H 6.795496 8.010986 7.140528 9.071792 7.269063 33 H 5.684358 7.566843 7.198510 11.343541 8.086005 34 H 2.508150 4.268986 3.257859 7.160856 3.861363 35 H 2.112743 4.241595 4.322417 9.800975 5.692001 36 H 3.490172 1.080442 2.217439 6.599678 2.935835 37 H 4.832459 2.704142 2.724398 4.581707 2.162476 38 H 6.868766 5.049841 4.644296 2.671424 3.409868 39 H 6.179435 5.895568 4.631861 2.673788 3.409123 40 H 3.769996 4.054375 2.686045 4.593192 2.150985 41 H 4.922681 7.181188 6.344286 9.899654 6.998735 42 H 7.647690 10.042053 9.651650 14.029466 10.662994 43 H 6.496299 8.714911 8.642371 13.653060 9.861982 44 H 3.317779 5.016068 4.916455 9.816121 6.043216 45 H 2.550423 3.881965 3.485573 8.056344 4.416256 46 H 2.769450 4.825814 4.201652 8.583764 5.092773 47 H 2.704549 4.519915 4.409664 9.430788 5.583644 48 H 3.436346 5.720130 5.408190 10.247718 6.527307 21 22 23 24 25 21 C 0.000000 22 C 1.383527 0.000000 23 C 2.413311 1.404012 0.000000 24 C 2.786520 2.425272 1.402669 0.000000 25 C 2.413193 2.788051 2.414327 1.385094 0.000000 26 C 8.086968 9.135414 9.083972 7.950618 6.726483 27 C 8.792004 9.711987 9.465208 8.219843 7.118005 28 C 10.173980 11.098067 10.833634 9.570921 8.490611 29 C 10.905877 11.928480 11.792793 10.588168 9.428345 30 C 10.354600 11.473282 11.498236 10.388855 9.143921 31 C 8.991570 10.130677 10.210919 9.149698 7.874934 32 H 8.179720 8.640724 8.267853 7.361436 6.822933 33 H 9.181158 10.153934 10.166042 9.189278 8.107098 34 H 5.222323 6.104140 5.918161 4.758302 3.566887 35 H 6.803288 8.073323 8.403700 7.536975 6.159398 36 H 2.896483 4.224353 5.272659 5.298461 4.308085 37 H 1.085851 2.132422 3.391982 3.872266 3.402166 38 H 2.147296 1.084820 2.157490 3.407153 3.872847 39 H 3.871370 3.407444 2.156361 1.084865 2.147994 40 H 3.395109 3.872586 3.398125 2.143422 1.084560 41 H 8.375638 9.182040 8.802375 7.502786 6.501212 42 H 11.985672 12.999296 12.838128 11.614969 10.475430 43 H 11.063177 12.233513 12.344110 11.284031 10.007815 44 H 7.058917 8.214505 8.497149 7.676459 6.427647 45 H 5.434449 6.516062 6.753603 5.965321 4.763564 46 H 6.430217 7.419924 7.321271 6.181913 4.957542 47 H 6.749124 7.906850 8.092683 7.154651 5.852934 48 H 7.820832 8.925881 8.944116 7.841989 6.562132 26 27 28 29 30 26 C 0.000000 27 C 1.395716 0.000000 28 C 2.408944 1.386750 0.000000 29 C 2.827872 2.431201 1.386859 0.000000 30 C 2.445891 2.789023 2.383562 1.390900 0.000000 31 C 1.396165 2.381043 2.722946 2.394974 1.385384 32 H 5.542988 5.470563 6.247599 7.017610 7.074569 33 H 3.047194 3.531457 3.898550 3.877923 3.430707 34 H 3.193214 3.607879 4.994141 5.877450 5.635031 35 H 2.744827 4.028915 4.984451 5.037329 4.080532 36 H 7.276525 8.326308 9.607414 10.004437 9.156328 37 H 8.400621 9.242240 10.606517 11.223295 10.549729 38 H 10.127015 10.748441 12.135188 12.934523 12.432765 39 H 8.164636 8.251129 9.554512 10.667045 10.608290 40 H 5.877533 6.153168 7.509779 8.501849 8.311052 41 H 2.148083 1.082544 2.148318 3.406401 3.871438 42 H 3.911396 3.406426 2.147740 1.083759 2.164688 43 H 3.412583 3.872572 3.381591 2.164811 1.084109 44 H 2.753444 3.995989 4.930285 4.985681 4.054947 45 H 3.456785 4.466656 5.687695 6.117416 5.426179 46 H 3.343027 3.697542 4.804606 5.516759 5.285626 47 H 4.009755 4.742302 5.673883 6.004484 5.443830 48 H 2.665003 3.191746 3.958566 4.293271 3.911160 31 32 33 34 35 31 C 0.000000 32 H 6.384451 0.000000 33 H 2.977871 4.159196 0.000000 34 H 4.433061 4.941438 4.902704 0.000000 35 H 2.805991 7.120511 4.722952 3.521357 0.000000 36 H 7.791914 8.818112 8.478476 5.308920 5.182209 37 H 9.168689 8.717577 9.405823 5.774852 6.820525 38 H 11.076232 9.473442 11.038739 7.142889 8.946721 39 H 9.441796 7.313994 9.423366 5.009818 8.074088 40 H 7.096603 6.313967 7.441146 2.713604 5.610036 41 H 3.369746 5.125262 4.112952 3.168413 4.517349 42 H 3.389334 7.774610 4.637840 6.931045 6.045398 43 H 2.135965 7.868053 3.947048 6.555909 4.551574 44 H 2.817514 5.162769 2.716713 3.609554 2.565905 45 H 4.108408 4.600870 3.811017 2.498754 3.083337 46 H 4.283372 7.337139 6.177777 2.660431 3.059891 47 H 4.445404 8.555814 6.764170 3.924597 2.517486 48 H 3.104439 7.787858 5.644745 3.745483 2.476075 36 37 38 39 40 36 H 0.000000 37 H 2.230515 0.000000 38 H 4.671986 2.458341 0.000000 39 H 6.321594 4.957091 4.301707 0.000000 40 H 4.793315 4.298549 4.957393 2.474544 0.000000 41 H 8.257486 8.936853 10.240912 7.429047 5.486520 42 H 11.067666 12.306314 14.009757 11.655463 9.531227 43 H 9.644016 11.173065 13.159923 11.558178 9.221200 44 H 5.890509 7.108892 9.049474 8.170228 5.941124 45 H 4.780119 5.603917 7.373659 6.496271 4.379233 46 H 5.845881 6.850833 8.435798 6.424704 4.107707 47 H 5.421289 6.910072 8.819983 7.594126 5.233142 48 H 6.723038 8.088878 9.908629 8.119557 5.740624 41 42 43 44 45 41 H 0.000000 42 H 4.290250 0.000000 43 H 4.955064 2.524428 0.000000 44 H 4.479236 5.983253 4.531084 0.000000 45 H 4.535631 7.172990 6.080662 1.773711 0.000000 46 H 3.529942 6.481538 6.122418 4.747351 4.370760 47 H 4.908051 6.927469 6.028692 4.906288 4.840134 48 H 3.536773 5.198809 4.619668 4.429560 4.738621 46 47 48 46 H 0.000000 47 H 1.774013 0.000000 48 H 1.771188 1.770620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370464 0.0718616 0.0647565 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7190872803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.007357 0.001624 -0.001560 Rot= 1.000000 -0.000046 -0.000085 0.000164 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3059 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2423 2169. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973043 A.U. after 8 cycles NFock= 8 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 0.000034925 0.000050385 0.000091123 2 9 0.000008727 0.000010963 -0.000013009 3 9 -0.000022798 0.000011190 0.000022247 4 8 -0.000036811 -0.000050314 0.000053630 5 7 -0.000021956 -0.000022647 -0.000021257 6 7 -0.000002851 0.000062591 -0.000102658 7 7 -0.000011449 -0.000053939 0.000035383 8 7 0.000108959 -0.000010577 -0.000046926 9 7 -0.000009697 0.000007804 0.000102296 10 6 0.000165466 0.000019003 0.000109312 11 6 -0.000052649 0.000060528 -0.000067630 12 6 -0.000069151 0.000116797 0.000063656 13 6 0.000088007 -0.000072322 0.000043495 14 6 -0.000112120 -0.000076631 -0.000022250 15 6 0.000012959 0.000014460 -0.000037421 16 6 0.000003273 -0.000021260 -0.000005979 17 6 -0.000042310 -0.000034539 0.000044638 18 6 -0.000056025 0.000077054 -0.000044670 19 6 0.000001492 0.000004213 -0.000255536 20 6 -0.000057018 0.000025833 0.000001057 21 6 -0.000054523 -0.000008647 0.000113635 22 6 -0.000099759 0.000037113 0.000053997 23 6 -0.000014830 0.000005333 0.000090969 24 6 0.000076471 -0.000007442 -0.000085621 25 6 0.000135671 -0.000044026 -0.000018898 26 6 0.000003842 0.000038962 0.000004294 27 6 -0.000019750 0.000020190 -0.000014101 28 6 0.000088003 -0.000039411 -0.000064377 29 6 -0.000077194 0.000044950 0.000052592 30 6 0.000002476 0.000023943 -0.000034095 31 6 0.000000511 -0.000061507 -0.000033137 32 1 -0.000002017 -0.000000716 0.000006519 33 1 -0.000007048 -0.000029153 0.000032444 34 1 -0.000021997 0.000028110 -0.000056546 35 1 0.000026105 -0.000063028 0.000012208 36 1 -0.000018362 -0.000013787 0.000000191 37 1 0.000027533 -0.000026473 0.000008536 38 1 -0.000032567 0.000010206 -0.000002675 39 1 0.000011767 0.000002811 -0.000031544 40 1 0.000019437 -0.000013353 0.000005429 41 1 0.000001119 -0.000010347 0.000000131 42 1 0.000001558 0.000002007 -0.000007037 43 1 0.000011176 -0.000004276 0.000001458 44 1 0.000017150 -0.000065680 0.000058079 45 1 -0.000032740 0.000023353 -0.000025920 46 1 0.000003728 -0.000002161 0.000010312 47 1 0.000031928 0.000037606 -0.000003110 48 1 -0.000006660 -0.000003169 -0.000023234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255536 RMS 0.000052432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190406 RMS 0.000037390 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= -2.78D-06 DEPred=-3.54D-06 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 6.2410D-01 4.6588D-02 Trust test= 7.84D-01 RLast= 1.55D-02 DXMaxT set to 3.71D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00243 0.00326 0.00404 0.00743 0.00870 Eigenvalues --- 0.01092 0.01198 0.01292 0.01530 0.01555 Eigenvalues --- 0.01666 0.01731 0.01804 0.01889 0.01995 Eigenvalues --- 0.02049 0.02051 0.02124 0.02133 0.02149 Eigenvalues --- 0.02163 0.02174 0.02174 0.02198 0.02202 Eigenvalues --- 0.02209 0.02218 0.02230 0.02236 0.02245 Eigenvalues --- 0.02255 0.02260 0.02318 0.02388 0.02431 Eigenvalues --- 0.02488 0.02749 0.03549 0.04424 0.04595 Eigenvalues --- 0.04975 0.05366 0.05446 0.05588 0.05659 Eigenvalues --- 0.05898 0.07010 0.08037 0.09521 0.12667 Eigenvalues --- 0.15716 0.15950 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16011 0.16078 0.16316 0.17828 Eigenvalues --- 0.18621 0.19082 0.21052 0.21893 0.22028 Eigenvalues --- 0.22367 0.22887 0.23349 0.23474 0.23681 Eigenvalues --- 0.24023 0.24434 0.24568 0.24885 0.24985 Eigenvalues --- 0.24996 0.25000 0.25182 0.25268 0.25527 Eigenvalues --- 0.26690 0.28419 0.29322 0.29564 0.30044 Eigenvalues --- 0.30471 0.32414 0.33679 0.34423 0.34460 Eigenvalues --- 0.34512 0.34594 0.34824 0.34984 0.35287 Eigenvalues --- 0.35388 0.35411 0.35443 0.35502 0.35534 Eigenvalues --- 0.35678 0.35749 0.35929 0.36045 0.36556 Eigenvalues --- 0.37978 0.39044 0.41450 0.41950 0.42268 Eigenvalues --- 0.43042 0.43089 0.43820 0.45148 0.46304 Eigenvalues --- 0.46547 0.46661 0.46789 0.46931 0.47261 Eigenvalues --- 0.47726 0.48039 0.49076 0.49438 0.51083 Eigenvalues --- 0.52214 0.53001 0.53572 0.55244 0.58328 Eigenvalues --- 0.63036 0.63666 1.22381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.47850458D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30055 -0.04987 -0.05512 -0.11803 -0.01959 RFO-DIIS coefs: -0.03114 -0.02680 Iteration 1 RMS(Cart)= 0.00291571 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00005 -0.00030 0.00024 -0.00006 3.29728 R2 3.23754 -0.00005 0.00015 -0.00015 0.00000 3.23754 R3 2.57083 -0.00001 0.00015 -0.00006 0.00009 2.57092 R4 2.54257 -0.00003 -0.00018 -0.00002 -0.00020 2.54236 R5 2.66002 -0.00004 -0.00015 -0.00008 -0.00022 2.65979 R6 1.83895 -0.00006 0.00001 -0.00010 -0.00010 1.83886 R7 2.56801 0.00004 -0.00017 0.00014 -0.00003 2.56798 R8 2.55206 0.00000 0.00015 -0.00005 0.00011 2.55217 R9 2.73110 0.00008 -0.00034 0.00026 -0.00008 2.73101 R10 2.50550 0.00000 0.00003 0.00000 0.00003 2.50553 R11 2.56838 0.00002 -0.00008 0.00005 -0.00003 2.56836 R12 2.49773 0.00008 -0.00025 0.00021 -0.00003 2.49769 R13 2.46829 0.00000 0.00002 0.00001 0.00003 2.46832 R14 2.60562 0.00003 -0.00009 0.00011 0.00001 2.60563 R15 2.20872 0.00005 -0.00007 0.00005 -0.00002 2.20870 R16 2.04331 0.00000 0.00000 0.00002 0.00002 2.04333 R17 2.04519 -0.00003 0.00009 -0.00009 0.00000 2.04520 R18 2.92874 0.00013 -0.00033 0.00053 0.00020 2.92894 R19 2.06506 -0.00006 0.00019 -0.00019 0.00000 2.06506 R20 2.06457 -0.00003 0.00016 -0.00014 0.00002 2.06459 R21 2.95319 0.00004 -0.00017 0.00038 0.00022 2.95341 R22 2.87250 0.00009 -0.00007 0.00023 0.00016 2.87266 R23 2.88894 -0.00001 0.00003 -0.00003 0.00001 2.88894 R24 2.83475 0.00001 -0.00016 0.00022 0.00006 2.83481 R25 2.06822 -0.00006 0.00013 -0.00020 -0.00007 2.06815 R26 2.06440 0.00001 -0.00001 0.00001 -0.00000 2.06440 R27 2.06459 -0.00005 0.00008 -0.00013 -0.00006 2.06454 R28 2.06565 0.00002 -0.00003 0.00007 0.00004 2.06569 R29 2.59857 0.00001 0.00003 -0.00002 0.00001 2.59858 R30 2.04174 0.00001 -0.00001 0.00004 0.00002 2.04176 R31 2.76616 -0.00001 0.00001 -0.00003 -0.00003 2.76614 R32 2.69230 -0.00011 0.00021 -0.00027 -0.00006 2.69224 R33 2.65266 0.00009 -0.00015 0.00021 0.00005 2.65271 R34 2.65112 0.00014 -0.00023 0.00034 0.00011 2.65123 R35 2.61449 -0.00007 0.00005 -0.00015 -0.00011 2.61438 R36 2.05196 -0.00003 0.00009 -0.00009 0.00000 2.05196 R37 2.65320 0.00012 -0.00016 0.00027 0.00011 2.65331 R38 2.05001 0.00000 0.00003 0.00001 0.00003 2.05005 R39 2.65066 0.00006 -0.00013 0.00016 0.00003 2.65069 R40 2.61745 -0.00008 0.00007 -0.00017 -0.00010 2.61735 R41 2.05010 0.00002 0.00000 0.00005 0.00005 2.05015 R42 2.04952 -0.00000 0.00001 -0.00001 0.00000 2.04952 R43 2.63752 0.00003 -0.00007 0.00007 -0.00000 2.63752 R44 2.63837 0.00001 0.00001 0.00001 0.00003 2.63840 R45 2.62058 0.00003 -0.00000 0.00007 0.00007 2.62064 R46 2.04571 0.00001 -0.00004 0.00004 -0.00000 2.04571 R47 2.62078 0.00004 -0.00006 0.00010 0.00004 2.62083 R48 2.62842 -0.00005 0.00008 -0.00011 -0.00003 2.62839 R49 2.04801 0.00001 -0.00002 0.00002 0.00001 2.04802 R50 2.61800 0.00001 -0.00006 0.00003 -0.00003 2.61796 R51 2.04867 -0.00001 0.00004 -0.00004 -0.00000 2.04867 A1 1.55898 0.00003 -0.00008 0.00021 0.00013 1.55911 A2 1.86078 -0.00005 0.00047 -0.00051 -0.00004 1.86074 A3 1.91429 -0.00005 0.00011 -0.00028 -0.00018 1.91412 A4 2.10294 0.00001 0.00037 -0.00003 0.00033 2.10327 A5 2.26242 0.00004 -0.00038 0.00031 -0.00007 2.26235 A6 1.77480 0.00012 -0.00027 0.00061 0.00033 1.77513 A7 1.77905 0.00008 -0.00017 0.00045 0.00028 1.77933 A8 1.95606 -0.00006 0.00011 -0.00015 -0.00004 1.95601 A9 2.02388 -0.00012 0.00030 -0.00067 -0.00037 2.02351 A10 2.11371 0.00005 -0.00016 0.00032 0.00016 2.11388 A11 2.14556 0.00006 -0.00014 0.00035 0.00021 2.14577 A12 1.93268 -0.00003 0.00004 -0.00011 -0.00007 1.93261 A13 2.14093 -0.00002 0.00011 -0.00019 -0.00008 2.14086 A14 2.20952 0.00005 -0.00014 0.00029 0.00015 2.20966 A15 1.95761 -0.00000 0.00005 0.00006 0.00010 1.95772 A16 1.90229 0.00002 -0.00032 0.00040 0.00008 1.90238 A17 1.86081 0.00000 0.00016 -0.00003 0.00013 1.86094 A18 1.93055 0.00000 -0.00017 0.00004 -0.00013 1.93043 A19 1.91636 -0.00000 -0.00003 -0.00000 -0.00003 1.91632 A20 1.89396 -0.00003 0.00034 -0.00049 -0.00015 1.89380 A21 1.91631 0.00002 -0.00014 0.00027 0.00012 1.91643 A22 1.92812 -0.00004 0.00015 -0.00020 -0.00005 1.92806 A23 1.86344 0.00002 0.00000 -0.00014 -0.00014 1.86331 A24 1.91210 0.00000 -0.00000 0.00016 0.00015 1.91225 A25 1.91163 -0.00000 0.00009 -0.00011 -0.00003 1.91161 A26 1.93172 0.00001 -0.00009 0.00002 -0.00007 1.93165 A27 1.93664 -0.00002 0.00005 -0.00018 -0.00014 1.93651 A28 1.93214 -0.00010 -0.00003 0.00000 -0.00003 1.93211 A29 1.88224 0.00005 -0.00013 0.00010 -0.00004 1.88221 A30 1.92173 0.00011 -0.00039 0.00058 0.00019 1.92192 A31 1.90448 -0.00003 0.00027 -0.00026 0.00002 1.90449 A32 1.88525 -0.00001 0.00025 -0.00026 -0.00001 1.88525 A33 1.92266 -0.00001 -0.00016 -0.00002 -0.00018 1.92248 A34 1.93526 -0.00002 0.00019 -0.00018 0.00001 1.93527 A35 1.93144 0.00002 0.00003 0.00012 0.00015 1.93158 A36 1.89485 0.00001 -0.00003 0.00004 0.00002 1.89487 A37 1.88972 0.00000 -0.00015 0.00011 -0.00004 1.88969 A38 1.88871 -0.00000 0.00011 -0.00007 0.00004 1.88875 A39 1.98615 0.00000 0.00007 -0.00013 -0.00006 1.98609 A40 2.13239 0.00004 0.00042 -0.00007 0.00034 2.13274 A41 2.16459 -0.00004 -0.00048 0.00021 -0.00027 2.16432 A42 1.93275 -0.00005 0.00010 -0.00027 -0.00018 1.93257 A43 2.10367 0.00002 -0.00008 0.00011 0.00003 2.10370 A44 2.24662 0.00004 -0.00002 0.00016 0.00015 2.24677 A45 1.99082 0.00008 -0.00020 0.00034 0.00014 1.99096 A46 2.08903 -0.00005 0.00002 -0.00014 -0.00011 2.08892 A47 2.20330 -0.00004 0.00018 -0.00021 -0.00003 2.20327 A48 2.11579 -0.00002 0.00014 -0.00014 0.00000 2.11579 A49 2.09758 -0.00003 0.00003 -0.00008 -0.00006 2.09752 A50 2.06982 0.00005 -0.00017 0.00022 0.00005 2.06987 A51 2.11183 -0.00004 0.00009 -0.00014 -0.00005 2.11179 A52 2.09536 0.00004 -0.00011 0.00021 0.00010 2.09547 A53 2.07593 -0.00001 0.00001 -0.00007 -0.00005 2.07588 A54 2.09326 -0.00003 0.00018 -0.00018 -0.00000 2.09326 A55 2.10173 -0.00002 0.00011 -0.00015 -0.00004 2.10169 A56 2.08818 0.00005 -0.00029 0.00033 0.00004 2.08822 A57 2.09664 0.00000 0.00015 -0.00009 0.00006 2.09670 A58 2.09980 -0.00009 0.00022 -0.00032 -0.00011 2.09969 A59 2.08675 0.00009 -0.00037 0.00041 0.00004 2.08679 A60 2.09445 -0.00006 0.00026 -0.00029 -0.00003 2.09442 A61 2.08825 0.00006 -0.00029 0.00033 0.00004 2.08829 A62 2.10048 0.00000 0.00003 -0.00004 -0.00001 2.10047 A63 2.11025 -0.00001 0.00000 -0.00002 -0.00002 2.11023 A64 2.07957 0.00003 -0.00014 0.00018 0.00004 2.07961 A65 2.09335 -0.00002 0.00014 -0.00016 -0.00002 2.09333 A66 2.10334 0.00003 -0.00011 0.00008 -0.00003 2.10331 A67 2.13639 0.00002 0.00001 0.00007 0.00008 2.13647 A68 2.04282 -0.00004 0.00010 -0.00014 -0.00004 2.04278 A69 2.09332 0.00002 -0.00004 0.00010 0.00006 2.09338 A70 2.08807 -0.00001 -0.00007 -0.00005 -0.00012 2.08794 A71 2.10175 -0.00001 0.00011 -0.00005 0.00006 2.10181 A72 2.07111 0.00001 0.00006 0.00003 0.00009 2.07120 A73 2.07479 0.00002 -0.00006 0.00008 0.00002 2.07480 A74 2.13728 -0.00003 0.00000 -0.00011 -0.00010 2.13718 A75 2.06307 0.00002 0.00001 0.00006 0.00007 2.06314 A76 2.09895 -0.00001 -0.00007 -0.00004 -0.00010 2.09885 A77 2.12116 -0.00001 0.00006 -0.00002 0.00003 2.12120 A78 2.08099 -0.00000 0.00001 -0.00003 -0.00002 2.08097 A79 2.12088 -0.00000 0.00007 -0.00002 0.00005 2.12092 A80 2.08132 0.00001 -0.00008 0.00006 -0.00003 2.08129 A81 2.08169 -0.00000 0.00005 -0.00001 0.00004 2.08174 A82 2.05252 -0.00003 0.00003 -0.00012 -0.00008 2.05243 A83 2.14889 0.00003 -0.00008 0.00011 0.00003 2.14892 A84 3.14227 -0.00019 0.00080 -0.00625 -0.00545 3.13682 A85 3.14383 -0.00004 0.00006 -0.00132 -0.00126 3.14257 D1 0.00030 -0.00003 0.00002 -0.00084 -0.00081 -0.00052 D2 3.13117 -0.00000 0.00022 0.00019 0.00041 3.13158 D3 0.00399 0.00003 -0.00009 0.00087 0.00078 0.00478 D4 -3.12097 0.00002 -0.00019 0.00062 0.00043 -3.12054 D5 1.18809 -0.00000 0.00193 -0.00068 0.00125 1.18934 D6 -0.92268 0.00001 0.00194 -0.00092 0.00102 -0.92166 D7 -3.02422 0.00001 0.00196 -0.00075 0.00121 -3.02300 D8 0.00976 0.00001 -0.00014 0.00002 -0.00012 0.00964 D9 3.06947 0.00002 0.00090 0.00002 0.00092 3.07040 D10 -0.01223 -0.00000 0.00018 0.00003 0.00021 -0.01202 D11 3.14003 0.00000 -0.00057 0.00024 -0.00033 3.13970 D12 -3.06219 -0.00001 -0.00105 0.00006 -0.00098 -3.06318 D13 0.09007 -0.00001 -0.00180 0.00027 -0.00152 0.08855 D14 -1.57779 0.00001 0.00055 -0.00018 0.00037 -1.57742 D15 2.56151 -0.00001 0.00095 -0.00055 0.00040 2.56192 D16 0.52036 0.00001 0.00064 -0.00016 0.00047 0.52083 D17 1.46365 0.00001 0.00187 -0.00022 0.00165 1.46530 D18 -0.68023 -0.00000 0.00227 -0.00059 0.00168 -0.67855 D19 -2.72139 0.00001 0.00196 -0.00020 0.00175 -2.71963 D20 -0.00463 -0.00001 0.00006 -0.00006 0.00000 -0.00463 D21 3.12907 -0.00000 0.00011 -0.00008 0.00002 3.12909 D22 -0.00232 0.00001 0.00004 0.00008 0.00012 -0.00220 D23 -3.13586 0.00000 -0.00000 0.00010 0.00009 -3.13576 D24 0.00859 -0.00000 -0.00013 -0.00006 -0.00019 0.00840 D25 3.13900 -0.00001 0.00066 -0.00029 0.00037 3.13937 D26 -0.00453 0.00002 0.00004 0.00056 0.00060 -0.00392 D27 -3.13518 -0.00001 -0.00016 -0.00049 -0.00065 -3.13582 D28 0.00778 0.00000 -0.00011 0.00013 0.00002 0.00780 D29 3.14018 -0.00001 0.00008 -0.00035 -0.00027 3.13991 D30 0.95303 0.00002 -0.00050 0.00066 0.00016 0.95319 D31 3.07343 -0.00002 -0.00042 0.00068 0.00027 3.07370 D32 -1.08788 -0.00001 -0.00047 0.00074 0.00026 -1.08761 D33 3.08087 0.00005 -0.00100 0.00125 0.00024 3.08111 D34 -1.08192 0.00001 -0.00091 0.00127 0.00036 -1.08157 D35 1.03996 0.00002 -0.00097 0.00132 0.00035 1.04031 D36 -1.11252 0.00001 -0.00071 0.00066 -0.00005 -1.11257 D37 1.00787 -0.00003 -0.00062 0.00068 0.00006 1.00793 D38 3.12975 -0.00001 -0.00068 0.00074 0.00006 3.12981 D39 -1.01420 -0.00002 0.00093 -0.00012 0.00081 -1.01340 D40 1.12506 0.00003 0.00044 0.00049 0.00093 1.12599 D41 -3.09914 -0.00000 0.00065 0.00024 0.00089 -3.09825 D42 -3.12747 -0.00002 0.00101 -0.00043 0.00059 -3.12689 D43 -0.98822 0.00003 0.00053 0.00018 0.00071 -0.98750 D44 1.07077 -0.00000 0.00074 -0.00007 0.00067 1.07144 D45 1.04596 -0.00002 0.00097 -0.00041 0.00056 1.04652 D46 -3.09797 0.00003 0.00048 0.00021 0.00069 -3.09728 D47 -1.03898 -0.00001 0.00069 -0.00004 0.00064 -1.03833 D48 -0.03502 -0.00002 0.00071 0.00017 0.00088 -0.03413 D49 -3.13728 -0.00003 0.00088 -0.00007 0.00081 -3.13647 D50 2.03891 0.00001 0.00059 0.00035 0.00094 2.03985 D51 -1.06335 -0.00000 0.00076 0.00011 0.00087 -1.06248 D52 -2.13424 0.00002 0.00058 0.00048 0.00107 -2.13318 D53 1.04668 0.00001 0.00075 0.00025 0.00100 1.04768 D54 1.01315 -0.00002 -0.00106 0.00077 -0.00029 1.01287 D55 3.11114 -0.00003 -0.00108 0.00070 -0.00038 3.11076 D56 -1.07598 -0.00003 -0.00078 0.00056 -0.00022 -1.07620 D57 -1.13212 0.00004 -0.00078 0.00049 -0.00029 -1.13242 D58 0.96587 0.00004 -0.00080 0.00042 -0.00039 0.96548 D59 3.06193 0.00003 -0.00051 0.00028 -0.00023 3.06170 D60 3.08473 0.00000 -0.00102 0.00062 -0.00040 3.08432 D61 -1.10047 -0.00000 -0.00104 0.00054 -0.00050 -1.10096 D62 0.99560 -0.00001 -0.00075 0.00041 -0.00034 0.99526 D63 2.32108 -0.00002 -0.00300 -0.00172 -0.00472 2.31636 D64 -0.83234 0.00001 -0.00278 -0.00059 -0.00337 -0.83571 D65 -1.81419 -0.00004 -0.00323 -0.00155 -0.00478 -1.81897 D66 1.31558 -0.00001 -0.00301 -0.00042 -0.00343 1.31214 D67 0.26393 -0.00002 -0.00297 -0.00169 -0.00466 0.25927 D68 -2.88949 0.00001 -0.00276 -0.00055 -0.00331 -2.89280 D69 -0.00744 -0.00003 0.00013 -0.00076 -0.00063 -0.00807 D70 -3.13913 -0.00002 -0.00007 -0.00025 -0.00032 -3.13945 D71 3.11579 -0.00001 0.00025 -0.00049 -0.00024 3.11555 D72 -0.01590 0.00000 0.00005 0.00003 0.00007 -0.01583 D73 3.00314 0.00002 0.00145 0.00047 0.00192 3.00506 D74 -0.14105 0.00002 0.00150 0.00036 0.00185 -0.13919 D75 -0.14886 0.00001 0.00167 -0.00007 0.00160 -0.14727 D76 2.99014 0.00000 0.00171 -0.00018 0.00153 2.99167 D77 3.13355 -0.00000 0.00007 -0.00005 0.00002 3.13358 D78 -0.01987 0.00000 0.00001 0.00012 0.00012 -0.01975 D79 -0.00549 0.00000 0.00003 0.00006 0.00009 -0.00540 D80 3.12427 0.00001 -0.00004 0.00023 0.00019 3.12446 D81 -3.13494 0.00000 -0.00005 0.00004 -0.00001 -3.13495 D82 0.00039 -0.00000 0.00001 -0.00006 -0.00005 0.00034 D83 0.00413 -0.00000 -0.00001 -0.00007 -0.00008 0.00405 D84 3.13946 -0.00000 0.00005 -0.00016 -0.00011 3.13935 D85 0.00282 -0.00000 -0.00004 -0.00004 -0.00008 0.00274 D86 3.13895 0.00000 -0.00002 0.00009 0.00007 3.13902 D87 -3.12707 -0.00001 0.00002 -0.00020 -0.00018 -3.12725 D88 0.00906 -0.00000 0.00005 -0.00007 -0.00003 0.00904 D89 3.14146 0.00000 0.00006 0.00011 0.00017 -3.14155 D90 0.00129 0.00000 0.00004 0.00002 0.00005 0.00134 D91 0.00529 -0.00000 0.00004 -0.00002 0.00002 0.00530 D92 -3.13488 -0.00000 0.00001 -0.00011 -0.00010 -3.13498 D93 3.14039 -0.00000 -0.00004 -0.00011 -0.00016 3.14023 D94 0.00037 -0.00000 -0.00012 -0.00001 -0.00012 0.00025 D95 -0.00263 -0.00000 -0.00002 -0.00003 -0.00004 -0.00267 D96 3.14053 0.00000 -0.00009 0.00008 -0.00000 3.14053 D97 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D98 -3.13541 0.00000 -0.00006 0.00015 0.00009 -3.13532 D99 3.13989 -0.00000 0.00007 -0.00006 0.00002 3.13991 D100 0.00461 0.00000 0.00002 0.00004 0.00005 0.00466 D101 -3.10461 0.00000 -0.00023 0.00019 -0.00004 -3.10464 D102 0.02625 0.00000 -0.00036 0.00026 -0.00011 0.02615 D103 -0.00030 0.00001 -0.00039 0.00042 0.00003 -0.00026 D104 3.13056 0.00001 -0.00052 0.00048 -0.00004 3.13053 D105 -0.02320 0.00001 0.00006 0.00041 0.00047 -0.02273 D106 3.10373 -0.00001 0.00038 -0.00048 -0.00009 3.10363 D107 -3.12674 0.00000 0.00022 0.00018 0.00040 -3.12634 D108 0.00018 -0.00002 0.00055 -0.00071 -0.00016 0.00002 D109 3.14074 -0.00000 0.00013 -0.00018 -0.00005 3.14069 D110 0.00052 0.00000 0.00001 0.00012 0.00012 0.00064 D111 0.00996 -0.00000 0.00027 -0.00024 0.00002 0.00999 D112 -3.13026 0.00000 0.00014 0.00005 0.00019 -3.13006 D113 -3.14080 -0.00000 0.00012 -0.00010 0.00002 -3.14078 D114 -0.00090 0.00000 -0.00003 0.00010 0.00007 -0.00083 D115 -0.00059 -0.00001 0.00025 -0.00040 -0.00015 -0.00074 D116 3.13932 -0.00000 0.00010 -0.00020 -0.00010 3.13922 D117 0.00044 0.00000 -0.00010 0.00012 0.00002 0.00046 D118 3.13982 0.00000 -0.00007 0.00006 -0.00001 3.13981 D119 -3.13944 -0.00000 0.00005 -0.00008 -0.00002 -3.13946 D120 -0.00006 -0.00000 0.00008 -0.00014 -0.00006 -0.00012 D121 3.12690 -0.00001 0.00001 -0.00043 -0.00042 3.12648 D122 -0.00026 0.00001 -0.00030 0.00044 0.00013 -0.00012 D123 -0.01253 -0.00001 -0.00002 -0.00037 -0.00039 -0.01292 D124 -3.13968 0.00001 -0.00034 0.00050 0.00016 -3.13952 Item Value Threshold Converged? Maximum Force 0.000190 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.013353 0.000006 NO RMS Displacement 0.002916 0.000004 NO Predicted change in Energy=-1.222256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941300 8.022314 6.699935 2 9 0 -2.024887 10.804384 2.881483 3 9 0 2.339453 9.520902 -0.080541 4 8 0 1.113857 8.395519 4.408735 5 7 0 1.140826 11.170613 5.045984 6 7 0 2.198618 10.898131 5.854366 7 7 0 2.714061 12.555731 4.381869 8 7 0 -0.472872 7.346832 6.499389 9 7 0 3.684612 4.178191 12.066161 10 6 0 3.104543 11.758922 5.411342 11 6 0 1.473174 12.149411 4.176796 12 6 0 -0.067684 10.382390 5.128338 13 6 0 -0.039172 9.166041 4.168149 14 6 0 -1.325991 8.304056 4.377100 15 6 0 -1.320610 7.082099 3.458455 16 6 0 -1.448737 7.872822 5.808644 17 6 0 -2.171785 7.330562 8.065399 18 6 0 -0.858037 7.035518 7.786219 19 6 0 2.914495 4.667138 11.335453 20 6 0 0.108104 6.433724 8.706577 21 6 0 -0.195961 6.253073 10.065044 22 6 0 0.717230 5.675155 10.928805 23 6 0 1.970943 5.262790 10.449673 24 6 0 2.287553 5.442790 9.095097 25 6 0 1.364914 6.021088 8.239147 26 6 0 0.052064 9.654743 2.731597 27 6 0 1.164287 9.345440 1.947176 28 6 0 1.255698 9.834048 0.652541 29 6 0 0.273287 10.633666 0.087807 30 6 0 -0.840682 10.949594 0.858403 31 6 0 -0.929821 10.460037 2.151319 32 1 0 4.087339 11.815496 5.858649 33 1 0 0.784124 12.529499 3.433793 34 1 0 1.002020 7.994620 5.288316 35 1 0 -2.191279 8.929510 4.136607 36 1 0 -2.721682 7.166409 8.980848 37 1 0 -1.155525 6.578327 10.455584 38 1 0 0.473307 5.542214 11.977472 39 1 0 3.256241 5.125582 8.723596 40 1 0 1.608560 6.154453 7.190758 41 1 0 1.955852 8.732436 2.358943 42 1 0 0.382316 10.997972 -0.927050 43 1 0 -1.639683 11.571719 0.471298 44 1 0 -0.925875 11.023301 4.911746 45 1 0 -0.145334 10.036342 6.161706 46 1 0 -0.431499 6.475268 3.644603 47 1 0 -2.205377 6.463898 3.627513 48 1 0 -1.313047 7.388242 2.409113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812515 0.000000 3 F 8.723931 5.428478 0.000000 4 O 4.672598 4.241090 4.787711 0.000000 5 N 5.413972 3.852393 5.517201 2.847449 0.000000 6 N 5.950132 5.165735 6.094236 3.087009 1.358916 7 N 7.609757 5.270294 5.409586 4.457437 2.198788 8 N 2.567027 5.239529 7.478719 2.826356 4.397466 9 N 9.352880 12.683183 13.337780 9.112124 10.229746 10 C 7.223221 5.798481 5.979537 4.034914 2.082253 11 C 6.548797 3.965270 5.077836 3.778176 1.350551 12 C 4.037021 3.009499 5.802490 2.421059 1.445191 13 C 4.017511 2.877976 4.882125 1.407502 2.486222 14 C 2.843266 2.996159 5.898030 2.441767 3.840540 15 C 3.744040 3.832011 5.645202 2.924847 5.029400 16 C 1.744847 4.182616 7.193681 2.966453 4.261797 17 C 1.713232 6.241955 9.565834 5.029986 5.902224 18 C 2.548286 6.294627 8.847993 4.140696 5.348211 19 C 8.187525 11.555644 12.418318 8.069854 9.219464 20 C 3.981091 7.588415 9.577214 4.830281 6.074914 21 C 4.689463 8.698446 10.956273 6.188661 7.152634 22 C 6.064432 9.929128 11.774000 7.075945 8.061457 23 C 6.767987 10.195756 11.364538 6.858682 8.049307 24 C 6.303305 9.271075 10.041216 5.661992 7.107620 25 C 4.991749 7.941992 9.078305 4.513647 6.063342 26 C 5.231898 2.378627 3.627420 2.350712 2.973155 27 C 6.418350 3.629363 2.350200 2.638971 3.596445 28 C 7.580774 4.083132 1.345361 4.024733 4.593685 29 C 7.802112 3.621515 2.352791 4.938247 5.062060 30 C 6.863313 2.348676 3.610545 4.790447 4.638001 31 C 5.538813 1.360472 4.068332 3.678965 3.629268 32 H 8.031049 6.873513 6.602594 4.758160 3.123818 33 H 6.697849 3.342396 4.880701 4.260168 2.138450 34 H 4.188461 4.780145 5.739589 0.973082 3.188248 35 H 2.820671 2.262339 6.217846 3.359036 4.117333 36 H 2.446093 7.136010 10.642721 6.093135 6.814380 37 H 4.402158 8.716786 11.484057 6.709446 7.458291 38 H 6.757428 10.801316 12.833867 8.114027 8.953770 39 H 7.134128 9.709243 9.882923 5.822398 7.385271 40 H 4.942776 7.307096 8.046053 3.606488 5.475463 41 H 6.582597 4.517998 2.592278 2.241455 3.718759 42 H 8.835829 4.509659 2.593973 5.981515 6.023477 43 H 7.286179 2.558550 4.510421 5.759657 5.368414 44 H 4.033048 2.318991 6.151626 3.364337 2.076289 45 H 3.487610 3.857781 6.738359 2.711229 2.045877 46 H 4.245882 4.675734 5.552545 2.580579 5.146100 47 H 3.522786 4.407829 6.614410 3.919028 5.946621 48 H 4.632970 3.521346 4.907888 3.301963 5.223113 6 7 8 9 10 6 N 0.000000 7 N 2.276305 0.000000 8 N 4.490506 6.463208 0.000000 9 N 9.271039 11.409360 7.636355 0.000000 10 C 1.325870 1.359116 5.783449 10.103988 0.000000 11 C 2.214997 1.321723 5.678582 11.431224 2.082775 12 C 2.435001 3.608148 3.355379 10.035198 3.469576 13 C 3.294111 4.372181 2.988695 10.056033 4.260458 14 C 4.618919 5.865048 2.479556 10.062333 5.712739 15 C 5.717295 6.862354 3.167969 10.371959 6.728181 16 C 4.738965 6.426057 1.306180 8.897083 5.999332 17 C 6.059426 8.046258 2.310618 7.761504 7.382007 18 C 5.291028 7.404204 1.378840 6.864247 6.607014 19 C 8.329470 10.517719 6.484021 1.168796 9.242544 20 C 5.695287 7.935558 2.458246 5.400523 6.942259 21 C 6.711214 8.971633 3.739904 4.834092 7.928723 22 C 7.431280 9.705258 4.881657 3.512810 8.553005 23 C 7.275009 9.516169 5.091190 2.593462 8.298769 24 C 6.345944 8.543440 4.240640 3.518267 7.357381 25 C 5.492522 7.707162 2.856889 4.839763 6.629143 26 C 3.988157 4.269116 4.449525 11.415871 4.574519 27 C 4.329760 4.316885 5.234249 11.638142 4.646497 28 C 5.392620 4.841721 6.584818 12.967616 5.456148 29 C 6.085231 5.300064 7.243508 14.028230 6.133696 30 C 5.848046 5.256489 6.703425 13.854386 6.078574 31 C 4.867404 4.758693 5.367175 12.611847 5.347050 32 H 2.099725 2.148191 6.416777 9.850066 1.081283 33 H 3.243660 2.150394 6.151256 12.356171 3.144652 34 H 3.191024 4.955447 2.015350 8.228038 4.313433 35 H 5.108558 6.105079 3.322729 10.953490 6.138098 36 H 6.921705 8.929877 3.353705 7.712925 8.232706 37 H 7.147181 9.359117 4.087554 5.637512 8.392326 38 H 8.315948 10.578450 5.844767 3.490115 9.417268 39 H 6.532486 8.622742 4.877226 3.500542 7.415878 40 H 4.963527 7.077312 2.496421 5.655543 6.067484 41 H 4.119121 4.391434 4.996189 10.860932 4.449297 42 H 7.021149 6.004021 8.319505 15.041214 6.940085 43 H 6.645577 5.934301 7.453120 14.746295 6.851770 44 H 3.265985 3.984752 4.030166 10.922352 4.127349 45 H 2.516197 4.206100 2.730343 9.156910 3.753935 46 H 5.600205 6.885502 2.985154 9.650989 6.598633 47 H 6.634491 7.866407 3.468259 10.541689 7.708085 48 H 6.043251 6.841952 4.175879 11.337531 6.901545 11 12 13 14 15 11 C 0.000000 12 C 2.530226 0.000000 13 C 3.344811 1.549929 0.000000 14 C 4.760484 2.543063 1.562877 0.000000 15 C 5.830857 3.905157 2.547266 1.528763 0.000000 16 C 5.430443 2.944156 2.520022 1.500115 2.482951 17 C 7.185281 4.729399 4.806826 3.907250 4.691499 18 C 6.679400 4.346325 4.277861 3.667459 4.352664 19 C 10.455056 8.949065 8.962953 8.923428 9.263652 20 C 7.419664 5.331665 5.299488 4.929415 5.477627 21 C 8.498487 6.437296 6.579007 6.151114 6.752714 22 C 9.384939 7.511296 7.646234 7.349197 7.870096 23 C 9.328576 7.660478 7.663777 7.549518 7.938599 24 C 8.356535 6.758844 6.599323 6.595759 6.890422 25 C 7.353283 5.545306 5.332468 5.231473 5.585052 26 C 3.214268 2.507624 1.520144 2.535957 3.005171 27 C 3.595674 3.565503 2.532433 3.631873 3.685293 28 C 4.222390 4.699444 3.805577 4.783130 4.699333 29 C 4.522946 5.058296 4.347498 5.136420 5.149310 30 C 4.219623 4.376253 3.844204 4.428954 4.684882 31 C 3.568043 3.100316 2.556421 3.123990 3.643046 32 H 3.126338 4.455487 5.187051 6.620373 7.577063 33 H 1.082271 2.864811 3.539766 4.816304 5.839921 34 H 4.326633 2.621317 1.926417 2.519068 3.094463 35 H 4.878278 2.757543 2.165296 1.094419 2.151948 36 H 8.093581 5.676977 5.861439 4.943348 5.697977 37 H 8.796035 6.635800 6.890163 6.321010 7.017183 38 H 10.271580 8.404202 8.624401 8.284377 8.840987 39 H 8.554934 7.183898 6.923666 7.070472 7.245498 40 H 6.711320 4.993878 4.573931 4.598809 4.834320 41 H 3.900422 3.806127 2.727886 3.876463 3.829849 42 H 5.344626 6.103210 5.430901 6.189468 6.121002 43 H 4.873840 5.057045 4.692082 5.102090 5.402000 44 H 2.750221 1.092781 2.188285 2.800041 4.219116 45 H 3.320316 1.092532 2.177834 2.753104 4.173294 46 H 6.008903 4.195168 2.769166 2.163593 1.092435 47 H 6.794006 4.709224 3.505183 2.172874 1.092505 48 H 5.792794 4.232025 2.806695 2.170681 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.431005 0.000000 18 C 2.227287 1.375110 0.000000 19 C 7.736913 6.607370 5.695462 0.000000 20 C 3.590650 2.532454 1.463777 4.231743 0.000000 21 C 4.723344 3.010556 2.498722 3.715382 1.403753 22 C 5.978060 4.391569 3.769337 2.451415 2.425853 23 C 6.328162 5.207941 4.270795 1.424674 2.807071 24 C 5.537661 4.950724 3.760942 2.452323 2.425469 25 C 4.153660 3.775335 2.485101 3.717727 1.402972 26 C 3.859516 6.228705 5.765226 10.348723 6.788114 27 C 4.889523 7.254086 6.596966 10.634354 7.435261 28 C 6.143758 8.541986 7.949151 11.982202 8.817407 29 C 6.581458 8.973897 8.572754 13.003268 9.589055 30 C 5.860132 8.173739 7.957068 12.780422 9.104236 31 C 4.509876 6.805323 6.594284 11.518888 7.762724 32 H 6.796714 8.010057 7.142861 9.081297 7.273821 33 H 5.684209 7.564266 7.198898 11.348632 8.088122 34 H 2.508344 4.269216 3.258713 7.162232 3.862640 35 H 2.112738 4.241746 4.322546 9.801026 5.692163 36 H 3.490314 1.080454 2.217531 6.599774 2.935940 37 H 4.832778 2.704003 2.724524 4.581690 2.162567 38 H 6.868801 5.049656 4.644248 2.671582 3.409827 39 H 6.179085 5.895646 4.631827 2.673716 3.409149 40 H 3.769628 4.054533 2.686066 4.593046 2.151062 41 H 4.922459 7.180967 6.344512 9.900676 6.999336 42 H 7.647803 10.041786 9.651973 14.030694 10.663692 43 H 6.496581 8.714408 8.642694 13.654437 9.862736 44 H 3.317126 5.013395 4.916259 9.819025 6.044341 45 H 2.550359 3.879664 3.485962 8.059688 4.418082 46 H 2.769658 4.827377 4.201048 8.579871 5.090823 47 H 2.704607 4.521843 4.408731 9.426228 5.581217 48 H 3.436574 5.721392 5.407839 10.244807 6.526011 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413312 1.404069 0.000000 24 C 2.786610 2.425365 1.402683 0.000000 25 C 2.413306 2.788086 2.414273 1.385042 0.000000 26 C 8.087789 9.136399 9.085156 7.951861 6.727566 27 C 8.792769 9.712904 9.466319 8.221020 7.119021 28 C 10.174768 11.099006 10.834749 9.572075 8.491595 29 C 10.906651 11.929423 11.793923 10.589321 9.429309 30 C 10.355444 11.474310 11.499454 10.390086 9.144955 31 C 8.992450 10.131739 10.212174 9.150974 7.876023 32 H 8.184190 8.646844 8.276146 7.370563 6.830339 33 H 9.183005 10.156856 10.170358 9.194135 8.110990 34 H 5.223531 6.105419 5.919571 4.759833 3.568463 35 H 6.803747 8.073673 8.403793 7.536828 6.159242 36 H 2.896366 4.224274 5.272756 5.298713 4.308382 37 H 1.085853 2.132339 3.391973 3.872358 3.402311 38 H 2.147236 1.084839 2.157583 3.407266 3.872901 39 H 3.871488 3.407574 2.156423 1.084892 2.147962 40 H 3.395224 3.872621 3.398076 2.143363 1.084560 41 H 8.376249 9.182793 8.803329 7.503837 6.502109 42 H 11.986434 13.000225 12.839233 11.616084 10.476357 43 H 11.064009 12.234540 12.345331 11.285250 10.008825 44 H 7.060052 8.216292 8.499628 7.679105 6.429731 45 H 5.436151 6.518374 6.756633 5.968621 4.766432 46 H 6.428601 7.417504 7.317843 6.177956 4.954111 47 H 6.747148 7.903961 8.088645 7.150074 5.848951 48 H 7.819832 8.924228 8.941630 7.839100 6.559717 26 27 28 29 30 26 C 0.000000 27 C 1.395716 0.000000 28 C 2.409015 1.386785 0.000000 29 C 2.827870 2.431185 1.386883 0.000000 30 C 2.445913 2.789021 2.383617 1.390883 0.000000 31 C 1.396180 2.381027 2.722992 2.394931 1.385367 32 H 5.543533 5.472206 6.248831 7.017573 7.073729 33 H 3.048477 3.534514 3.901691 3.879530 3.430557 34 H 3.192998 3.607528 4.993821 5.877151 5.634852 35 H 2.744559 4.028204 4.983829 5.036965 4.080622 36 H 7.275893 8.325952 9.607109 10.003894 9.155587 37 H 8.401345 9.242914 10.607232 11.223996 10.550497 38 H 10.128009 10.749364 12.136146 12.935495 12.433826 39 H 8.166034 8.252475 9.555823 10.668357 10.609673 40 H 5.878676 6.154260 7.510806 8.502835 8.312092 41 H 2.148006 1.082544 2.148388 3.406429 3.871436 42 H 3.911397 3.406394 2.147702 1.083763 2.164696 43 H 3.412588 3.872568 3.381653 2.164824 1.084109 44 H 2.753610 3.996583 4.930964 4.985999 4.054908 45 H 3.456910 4.467070 5.688119 6.117539 5.426100 46 H 3.343124 3.696711 4.804213 5.517227 5.286770 47 H 4.010013 4.741461 5.673395 6.005020 5.445350 48 H 2.665437 3.190798 3.958024 4.293913 3.912935 31 32 33 34 35 31 C 0.000000 32 H 6.383844 0.000000 33 H 2.977418 4.159443 0.000000 34 H 4.432950 4.944043 4.904269 0.000000 35 H 2.806272 7.121474 4.723017 3.521024 0.000000 36 H 7.791099 8.816173 8.474859 5.309114 5.182328 37 H 9.169484 8.720515 9.406607 5.775946 6.821313 38 H 11.077321 9.479203 11.041432 7.144134 8.947232 39 H 9.443218 7.324861 9.429283 5.011391 8.073773 40 H 7.097702 6.321888 7.445515 2.715399 5.609594 41 H 3.369692 5.128005 4.116544 3.167869 4.516373 42 H 3.389312 7.774398 4.639394 6.930724 6.045044 43 H 2.135933 7.866496 3.945701 6.555753 4.551925 44 H 2.817311 5.162995 2.716078 3.609916 2.566329 45 H 4.108302 4.601386 3.810674 2.499571 3.084152 46 H 4.284461 7.337570 6.178664 2.658045 3.059771 47 H 4.446945 8.556626 6.765069 3.922853 2.517661 48 H 3.106323 7.788713 5.646292 3.743934 2.476093 36 37 38 39 40 36 H 0.000000 37 H 2.230142 0.000000 38 H 4.671801 2.458204 0.000000 39 H 6.321925 4.957211 4.301863 0.000000 40 H 4.793692 4.298713 4.957446 2.474474 0.000000 41 H 8.257203 8.937363 10.241659 7.430291 5.487535 42 H 11.067165 12.307014 14.010720 11.656731 9.532164 43 H 9.643128 11.173824 13.160992 11.559549 9.222201 44 H 5.887115 7.109478 9.051216 8.173334 5.943310 45 H 4.777201 5.604975 7.375842 6.499966 4.382254 46 H 5.847917 6.850132 8.433622 6.420066 4.103654 47 H 5.423863 6.909257 8.817407 7.588835 5.228631 48 H 6.724669 8.088664 9.907188 8.116078 5.737782 41 42 43 44 45 41 H 0.000000 42 H 4.290270 0.000000 43 H 4.955058 2.524489 0.000000 44 H 4.479868 5.983607 4.530769 0.000000 45 H 4.536095 7.173117 6.080395 1.773621 0.000000 46 H 3.528056 6.482064 6.124001 4.747069 4.370234 47 H 4.906258 6.928061 6.030882 4.906580 4.840275 48 H 3.534838 5.199460 4.622045 4.430206 4.738981 46 47 48 46 H 0.000000 47 H 1.773997 0.000000 48 H 1.771181 1.770640 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371189 0.0718116 0.0647537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5720651429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.005785 0.000991 -0.000155 Rot= 1.000000 -0.000011 -0.000054 0.000140 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2294 2101. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1357 728. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973074 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 -0.000030405 -0.000001651 0.000049858 2 9 0.000015977 -0.000036099 -0.000024752 3 9 0.000036873 -0.000011043 -0.000013862 4 8 -0.000010208 -0.000077229 0.000115518 5 7 0.000081602 0.000085560 -0.000039821 6 7 -0.000009562 -0.000033312 0.000008541 7 7 0.000027233 0.000034801 -0.000025362 8 7 0.000100776 -0.000008191 -0.000057439 9 7 0.000132372 -0.000067951 -0.000052507 10 6 -0.000013597 -0.000013933 0.000040684 11 6 -0.000024241 -0.000002852 -0.000049331 12 6 -0.000087911 0.000020414 0.000065501 13 6 0.000039661 0.000005577 -0.000024661 14 6 -0.000126325 -0.000053972 -0.000031628 15 6 0.000040365 0.000022110 -0.000020176 16 6 0.000057998 0.000033972 0.000009244 17 6 -0.000022758 0.000028915 0.000013037 18 6 -0.000027253 0.000023585 -0.000053238 19 6 -0.000278856 0.000139423 0.000119672 20 6 -0.000029007 0.000005329 -0.000010667 21 6 -0.000040306 0.000011675 0.000063017 22 6 -0.000032658 -0.000017140 0.000118379 23 6 0.000120284 -0.000045397 -0.000122937 24 6 0.000053240 -0.000010684 -0.000055560 25 6 0.000079140 -0.000016103 -0.000035125 26 6 -0.000021916 0.000048534 0.000018028 27 6 -0.000011514 0.000018748 -0.000030527 28 6 0.000005935 -0.000005177 0.000010167 29 6 -0.000058321 0.000024122 0.000029804 30 6 0.000001381 0.000018262 -0.000037065 31 6 -0.000005280 -0.000032162 0.000013268 32 1 -0.000017170 -0.000004358 -0.000001905 33 1 -0.000001340 -0.000010694 0.000038059 34 1 0.000000912 0.000001825 -0.000017859 35 1 0.000004124 -0.000029543 0.000004263 36 1 -0.000008620 -0.000001662 -0.000008149 37 1 0.000032612 -0.000024032 0.000003966 38 1 -0.000017922 0.000006207 -0.000012741 39 1 -0.000006200 0.000005342 -0.000022146 40 1 0.000006125 -0.000003537 0.000005347 41 1 0.000005563 -0.000011952 -0.000013998 42 1 -0.000003733 0.000005308 -0.000006043 43 1 0.000014356 -0.000002456 -0.000000941 44 1 0.000040898 -0.000055458 0.000063580 45 1 -0.000018800 0.000015567 -0.000021454 46 1 -0.000004529 -0.000015354 0.000002625 47 1 0.000017858 0.000031110 -0.000001224 48 1 -0.000006854 0.000005557 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278856 RMS 0.000049068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288282 RMS 0.000034892 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.14D-07 DEPred=-1.22D-06 R= 2.57D-01 Trust test= 2.57D-01 RLast= 1.34D-02 DXMaxT set to 3.71D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00251 0.00391 0.00753 0.00930 Eigenvalues --- 0.01091 0.01197 0.01278 0.01552 0.01587 Eigenvalues --- 0.01672 0.01758 0.01804 0.01891 0.02042 Eigenvalues --- 0.02049 0.02054 0.02124 0.02133 0.02156 Eigenvalues --- 0.02173 0.02174 0.02194 0.02195 0.02209 Eigenvalues --- 0.02218 0.02227 0.02230 0.02237 0.02246 Eigenvalues --- 0.02257 0.02259 0.02317 0.02425 0.02473 Eigenvalues --- 0.02522 0.03212 0.04371 0.04535 0.04975 Eigenvalues --- 0.05332 0.05429 0.05585 0.05654 0.05880 Eigenvalues --- 0.06871 0.07523 0.07983 0.09531 0.12666 Eigenvalues --- 0.15660 0.15944 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16028 0.16076 0.16285 0.17825 Eigenvalues --- 0.18663 0.19328 0.21076 0.22006 0.22070 Eigenvalues --- 0.22364 0.22943 0.23329 0.23462 0.23670 Eigenvalues --- 0.24035 0.24498 0.24799 0.24872 0.24985 Eigenvalues --- 0.24999 0.25006 0.25263 0.25507 0.26090 Eigenvalues --- 0.26548 0.28227 0.29406 0.29570 0.30090 Eigenvalues --- 0.31000 0.32498 0.33598 0.34422 0.34459 Eigenvalues --- 0.34510 0.34585 0.34799 0.34909 0.35294 Eigenvalues --- 0.35371 0.35398 0.35445 0.35495 0.35531 Eigenvalues --- 0.35680 0.35760 0.35935 0.36076 0.36623 Eigenvalues --- 0.38938 0.39370 0.41457 0.42079 0.42267 Eigenvalues --- 0.42894 0.43069 0.44149 0.45189 0.46272 Eigenvalues --- 0.46522 0.46667 0.46750 0.46937 0.47252 Eigenvalues --- 0.47811 0.48095 0.48787 0.49560 0.51285 Eigenvalues --- 0.52138 0.53068 0.53614 0.55179 0.58282 Eigenvalues --- 0.63052 0.63536 1.22621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.01597144D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79001 0.53681 -0.15308 -0.16174 0.00233 RFO-DIIS coefs: 0.00572 0.00051 -0.02057 Iteration 1 RMS(Cart)= 0.00139917 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29728 0.00004 -0.00014 0.00016 0.00002 3.29730 R2 3.23754 -0.00004 0.00006 -0.00012 -0.00005 3.23748 R3 2.57092 -0.00004 0.00006 -0.00007 -0.00001 2.57091 R4 2.54236 0.00004 -0.00006 0.00005 -0.00000 2.54236 R5 2.65979 0.00005 -0.00005 0.00005 -0.00000 2.65979 R6 1.83886 -0.00002 0.00002 -0.00005 -0.00003 1.83883 R7 2.56798 -0.00001 -0.00002 -0.00001 -0.00002 2.56795 R8 2.55217 -0.00000 0.00001 0.00001 0.00002 2.55219 R9 2.73101 0.00007 -0.00015 0.00024 0.00009 2.73110 R10 2.50553 -0.00001 0.00002 -0.00002 0.00000 2.50553 R11 2.56836 0.00004 -0.00004 0.00007 0.00003 2.56839 R12 2.49769 0.00003 -0.00003 0.00005 0.00003 2.49772 R13 2.46832 -0.00000 0.00001 0.00001 0.00002 2.46835 R14 2.60563 0.00000 -0.00003 0.00005 0.00002 2.60565 R15 2.20870 0.00008 -0.00003 0.00006 0.00003 2.20873 R16 2.04333 -0.00002 0.00003 -0.00004 -0.00001 2.04332 R17 2.04520 -0.00003 0.00005 -0.00008 -0.00004 2.04516 R18 2.92894 0.00007 -0.00016 0.00033 0.00017 2.92911 R19 2.06506 -0.00008 0.00006 -0.00016 -0.00009 2.06497 R20 2.06459 -0.00002 0.00007 -0.00010 -0.00003 2.06455 R21 2.95341 -0.00003 -0.00006 0.00011 0.00005 2.95346 R22 2.87266 0.00006 -0.00002 0.00013 0.00011 2.87277 R23 2.88894 -0.00002 0.00001 -0.00004 -0.00003 2.88892 R24 2.83481 -0.00006 -0.00003 -0.00000 -0.00003 2.83477 R25 2.06815 -0.00002 0.00008 -0.00014 -0.00006 2.06809 R26 2.06440 0.00000 -0.00000 0.00001 0.00001 2.06441 R27 2.06454 -0.00003 0.00004 -0.00009 -0.00006 2.06448 R28 2.06569 0.00000 -0.00001 0.00003 0.00002 2.06570 R29 2.59858 0.00003 0.00000 0.00002 0.00003 2.59861 R30 2.04176 -0.00000 -0.00000 0.00001 0.00001 2.04177 R31 2.76614 0.00001 -0.00001 0.00001 0.00001 2.76614 R32 2.69224 -0.00009 0.00010 -0.00021 -0.00011 2.69213 R33 2.65271 0.00007 -0.00007 0.00016 0.00009 2.65280 R34 2.65123 0.00009 -0.00010 0.00022 0.00012 2.65136 R35 2.61438 -0.00002 0.00001 -0.00007 -0.00005 2.61433 R36 2.05196 -0.00003 0.00004 -0.00008 -0.00004 2.05192 R37 2.65331 0.00005 -0.00007 0.00016 0.00009 2.65340 R38 2.05005 -0.00001 0.00001 -0.00001 -0.00000 2.05005 R39 2.65069 0.00006 -0.00005 0.00012 0.00007 2.65075 R40 2.61735 -0.00002 0.00003 -0.00008 -0.00005 2.61730 R41 2.05015 -0.00000 0.00000 0.00001 0.00001 2.05016 R42 2.04952 -0.00001 0.00001 -0.00001 -0.00001 2.04951 R43 2.63752 0.00004 -0.00002 0.00005 0.00003 2.63755 R44 2.63840 -0.00001 0.00000 -0.00001 -0.00000 2.63840 R45 2.62064 0.00001 0.00000 0.00002 0.00002 2.62067 R46 2.04571 0.00001 -0.00002 0.00003 0.00001 2.04572 R47 2.62083 0.00003 -0.00003 0.00007 0.00004 2.62087 R48 2.62839 -0.00004 0.00004 -0.00008 -0.00004 2.62834 R49 2.04802 0.00001 -0.00001 0.00002 0.00001 2.04802 R50 2.61796 0.00002 -0.00003 0.00003 0.00001 2.61797 R51 2.04867 -0.00001 0.00002 -0.00003 -0.00002 2.04865 A1 1.55911 -0.00002 -0.00000 0.00003 0.00002 1.55913 A2 1.86074 0.00000 0.00016 -0.00022 -0.00005 1.86068 A3 1.91412 0.00003 -0.00005 0.00005 -0.00000 1.91411 A4 2.10327 -0.00006 0.00028 -0.00025 0.00003 2.10330 A5 2.26235 0.00003 -0.00018 0.00019 0.00000 2.26236 A6 1.77513 -0.00001 0.00008 -0.00002 0.00006 1.77519 A7 1.77933 -0.00002 0.00007 -0.00003 0.00005 1.77938 A8 1.95601 -0.00007 0.00006 -0.00019 -0.00012 1.95589 A9 2.02351 0.00002 -0.00010 0.00003 -0.00007 2.02345 A10 2.11388 -0.00001 0.00006 -0.00005 0.00001 2.11388 A11 2.14577 -0.00000 0.00004 0.00002 0.00006 2.14583 A12 1.93261 -0.00001 -0.00001 -0.00003 -0.00003 1.93258 A13 2.14086 -0.00001 0.00003 -0.00009 -0.00006 2.14080 A14 2.20966 0.00002 -0.00002 0.00011 0.00009 2.20976 A15 1.95772 -0.00004 -0.00008 0.00013 0.00005 1.95777 A16 1.90238 0.00002 -0.00021 0.00030 0.00009 1.90247 A17 1.86094 0.00002 0.00015 -0.00009 0.00005 1.86099 A18 1.93043 0.00003 -0.00008 0.00016 0.00007 1.93050 A19 1.91632 0.00000 0.00008 -0.00015 -0.00008 1.91625 A20 1.89380 -0.00003 0.00017 -0.00037 -0.00020 1.89360 A21 1.91643 -0.00002 -0.00006 0.00001 -0.00004 1.91639 A22 1.92806 -0.00003 0.00015 -0.00032 -0.00017 1.92789 A23 1.86331 0.00005 0.00002 0.00015 0.00017 1.86348 A24 1.91225 0.00001 0.00001 -0.00005 -0.00004 1.91222 A25 1.91161 0.00002 0.00000 0.00013 0.00014 1.91174 A26 1.93165 -0.00002 -0.00013 0.00008 -0.00004 1.93161 A27 1.93651 0.00001 0.00003 -0.00010 -0.00007 1.93644 A28 1.93211 -0.00015 0.00016 -0.00058 -0.00042 1.93169 A29 1.88221 0.00005 -0.00016 0.00029 0.00013 1.88234 A30 1.92192 0.00011 -0.00021 0.00046 0.00025 1.92217 A31 1.90449 -0.00004 0.00008 -0.00004 0.00003 1.90453 A32 1.88525 0.00002 0.00009 -0.00002 0.00007 1.88532 A33 1.92248 0.00002 -0.00008 0.00011 0.00003 1.92251 A34 1.93527 -0.00003 0.00009 -0.00018 -0.00010 1.93517 A35 1.93158 -0.00001 0.00002 0.00002 0.00004 1.93162 A36 1.89487 0.00000 -0.00001 0.00001 -0.00000 1.89487 A37 1.88969 0.00000 -0.00006 0.00011 0.00004 1.88973 A38 1.88875 0.00001 0.00005 -0.00006 -0.00001 1.88874 A39 1.98609 0.00005 0.00000 0.00005 0.00005 1.98614 A40 2.13274 0.00003 0.00018 -0.00002 0.00016 2.13289 A41 2.16432 -0.00008 -0.00019 -0.00001 -0.00020 2.16412 A42 1.93257 -0.00000 0.00002 -0.00009 -0.00007 1.93251 A43 2.10370 -0.00001 -0.00003 0.00000 -0.00002 2.10368 A44 2.24677 0.00001 0.00000 0.00009 0.00009 2.24686 A45 1.99096 0.00004 -0.00008 0.00020 0.00012 1.99107 A46 2.08892 -0.00002 0.00002 -0.00009 -0.00007 2.08885 A47 2.20327 -0.00002 0.00006 -0.00011 -0.00005 2.20322 A48 2.11579 -0.00001 0.00005 -0.00007 -0.00002 2.11576 A49 2.09752 -0.00002 0.00002 -0.00006 -0.00004 2.09748 A50 2.06987 0.00003 -0.00007 0.00013 0.00007 2.06994 A51 2.11179 -0.00001 0.00004 -0.00007 -0.00003 2.11176 A52 2.09547 0.00002 -0.00004 0.00014 0.00010 2.09556 A53 2.07588 -0.00002 0.00000 -0.00007 -0.00007 2.07581 A54 2.09326 -0.00004 0.00007 -0.00015 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3.13937 -0.00001 0.00038 -0.00051 -0.00013 3.13924 D26 -0.00392 -0.00000 -0.00047 0.00084 0.00036 -0.00356 D27 -3.13582 -0.00002 -0.00012 -0.00048 -0.00060 -3.13643 D28 0.00780 -0.00000 -0.00006 -0.00003 -0.00009 0.00770 D29 3.13991 -0.00000 0.00017 -0.00034 -0.00017 3.13974 D30 0.95319 0.00004 0.00084 0.00009 0.00093 0.95412 D31 3.07370 -0.00001 0.00099 -0.00033 0.00066 3.07436 D32 -1.08761 -0.00002 0.00084 -0.00017 0.00067 -1.08694 D33 3.08111 0.00005 0.00045 0.00068 0.00113 3.08224 D34 -1.08157 0.00000 0.00060 0.00026 0.00087 -1.08070 D35 1.04031 -0.00001 0.00046 0.00042 0.00087 1.04118 D36 -1.11257 0.00004 0.00065 0.00023 0.00088 -1.11169 D37 1.00793 -0.00001 0.00081 -0.00020 0.00061 1.00855 D38 3.12981 -0.00002 0.00066 -0.00004 0.00062 3.13043 D39 -1.01340 -0.00004 0.00019 -0.00016 0.00003 -1.01336 D40 1.12599 -0.00000 0.00006 -0.00005 0.00002 1.12601 D41 -3.09825 -0.00004 0.00017 -0.00022 -0.00005 -3.09830 D42 -3.12689 -0.00000 0.00016 0.00006 0.00022 -3.12666 D43 -0.98750 0.00004 0.00003 0.00017 0.00021 -0.98730 D44 1.07144 0.00001 0.00014 -0.00000 0.00014 1.07158 D45 1.04652 -0.00001 0.00023 -0.00013 0.00011 1.04663 D46 -3.09728 0.00003 0.00010 -0.00002 0.00009 -3.09719 D47 -1.03833 -0.00000 0.00021 -0.00019 0.00002 -1.03831 D48 -0.03413 -0.00002 -0.00051 -0.00032 -0.00082 -0.03496 D49 -3.13647 -0.00004 -0.00071 -0.00048 -0.00118 -3.13765 D50 2.03985 -0.00001 -0.00056 -0.00015 -0.00071 2.03914 D51 -1.06248 -0.00002 -0.00076 -0.00030 -0.00107 -1.06355 D52 -2.13318 -0.00000 -0.00063 -0.00006 -0.00069 -2.13387 D53 1.04768 -0.00002 -0.00083 -0.00022 -0.00105 1.04663 D54 1.01287 -0.00004 -0.00037 0.00045 0.00008 1.01295 D55 3.11076 -0.00005 -0.00039 0.00042 0.00003 3.11080 D56 -1.07620 -0.00006 -0.00025 0.00023 -0.00002 -1.07622 D57 -1.13242 0.00007 -0.00046 0.00094 0.00048 -1.13193 D58 0.96548 0.00006 -0.00047 0.00091 0.00044 0.96592 D59 3.06170 0.00005 -0.00034 0.00072 0.00038 3.06209 D60 3.08432 0.00000 -0.00049 0.00072 0.00022 3.08455 D61 -1.10096 0.00000 -0.00051 0.00068 0.00018 -1.10079 D62 0.99526 -0.00001 -0.00037 0.00050 0.00012 0.99538 D63 2.31636 -0.00001 -0.00111 -0.00082 -0.00193 2.31443 D64 -0.83571 0.00001 -0.00149 0.00060 -0.00089 -0.83660 D65 -1.81897 -0.00003 -0.00110 -0.00103 -0.00213 -1.82110 D66 1.31214 -0.00001 -0.00148 0.00039 -0.00109 1.31106 D67 0.25927 -0.00000 -0.00107 -0.00083 -0.00190 0.25737 D68 -2.89280 0.00002 -0.00145 0.00059 -0.00085 -2.89366 D69 -0.00807 0.00000 0.00056 -0.00078 -0.00022 -0.00830 D70 -3.13945 0.00000 0.00031 -0.00045 -0.00014 -3.13959 D71 3.11555 -0.00000 0.00022 -0.00032 -0.00010 3.11545 D72 -0.01583 -0.00000 -0.00002 0.00001 -0.00001 -0.01584 D73 3.00506 0.00000 0.00054 0.00027 0.00080 3.00586 D74 -0.13919 0.00000 0.00055 0.00026 0.00081 -0.13838 D75 -0.14727 0.00001 0.00079 -0.00008 0.00072 -0.14655 D76 2.99167 0.00001 0.00081 -0.00009 0.00072 2.99239 D77 3.13358 0.00000 0.00002 0.00001 0.00004 3.13361 D78 -0.01975 0.00000 -0.00000 0.00014 0.00014 -0.01961 D79 -0.00540 -0.00000 0.00001 0.00003 0.00003 -0.00537 D80 3.12446 0.00000 -0.00002 0.00015 0.00014 3.12459 D81 -3.13495 -0.00000 -0.00002 -0.00001 -0.00003 -3.13499 D82 0.00034 -0.00000 0.00000 -0.00006 -0.00005 0.00029 D83 0.00405 0.00000 -0.00000 -0.00002 -0.00003 0.00402 D84 3.13935 -0.00000 0.00002 -0.00007 -0.00005 3.13930 D85 0.00274 0.00000 -0.00000 -0.00001 -0.00001 0.00273 D86 3.13902 0.00000 -0.00001 0.00006 0.00005 3.13907 D87 -3.12725 -0.00000 0.00002 -0.00013 -0.00011 -3.12736 D88 0.00904 -0.00000 0.00001 -0.00007 -0.00006 0.00898 D89 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D90 0.00134 -0.00000 -0.00000 -0.00001 -0.00002 0.00133 D91 0.00530 -0.00000 0.00000 -0.00006 -0.00005 0.00525 D92 -3.13498 -0.00000 0.00000 -0.00007 -0.00007 -3.13506 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 0.00025 0.00000 -0.00003 0.00004 0.00001 0.00026 D95 -0.00267 0.00000 0.00001 0.00002 0.00002 -0.00265 D96 3.14053 0.00000 -0.00003 0.00006 0.00004 3.14057 D97 -0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00007 D98 -3.13532 -0.00000 -0.00002 0.00005 0.00002 -3.13529 D99 3.13991 -0.00000 0.00003 -0.00004 -0.00001 3.13989 D100 0.00466 -0.00000 0.00001 0.00000 0.00001 0.00467 D101 -3.10464 0.00000 -0.00025 0.00020 -0.00005 -3.10469 D102 0.02615 0.00000 -0.00031 0.00028 -0.00004 0.02611 D103 -0.00026 0.00001 -0.00006 0.00035 0.00029 0.00003 D104 3.13053 0.00001 -0.00013 0.00043 0.00030 3.13083 D105 -0.02273 -0.00001 -0.00018 0.00030 0.00012 -0.02261 D106 3.10363 -0.00000 0.00035 -0.00035 -0.00001 3.10362 D107 -3.12634 -0.00003 -0.00038 0.00014 -0.00023 -3.12658 D108 0.00002 -0.00001 0.00015 -0.00051 -0.00036 -0.00034 D109 3.14069 -0.00000 0.00001 -0.00010 -0.00009 3.14060 D110 0.00064 -0.00000 -0.00005 -0.00000 -0.00005 0.00059 D111 0.00999 -0.00000 0.00007 -0.00018 -0.00010 0.00989 D112 -3.13006 -0.00000 0.00002 -0.00008 -0.00006 -3.13012 D113 -3.14078 -0.00001 0.00001 -0.00012 -0.00011 -3.14089 D114 -0.00083 0.00000 0.00003 -0.00001 0.00002 -0.00081 D115 -0.00074 -0.00001 0.00007 -0.00021 -0.00015 -0.00088 D116 3.13922 0.00000 0.00009 -0.00010 -0.00002 3.13920 D117 0.00046 0.00000 0.00002 0.00007 0.00009 0.00056 D118 3.13981 0.00001 0.00013 -0.00002 0.00011 3.13992 D119 -3.13946 -0.00000 0.00000 -0.00004 -0.00004 -3.13950 D120 -0.00012 0.00000 0.00011 -0.00013 -0.00002 -0.00014 D121 3.12648 0.00002 0.00038 -0.00034 0.00004 3.12652 D122 -0.00012 0.00001 -0.00014 0.00030 0.00016 0.00004 D123 -0.01292 0.00001 0.00028 -0.00026 0.00003 -0.01289 D124 -3.13952 0.00000 -0.00024 0.00038 0.00015 -3.13937 Item Value Threshold Converged? Maximum Force 0.000288 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.007722 0.000006 NO RMS Displacement 0.001399 0.000004 NO Predicted change in Energy=-9.466624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940606 8.025360 6.700967 2 9 0 -2.025568 10.802157 2.880285 3 9 0 2.341285 9.521676 -0.079309 4 8 0 1.113564 8.394989 4.409533 5 7 0 1.140322 11.170832 5.046132 6 7 0 2.198564 10.898485 5.853949 7 7 0 2.712484 12.557330 4.382376 8 7 0 -0.473144 7.346523 6.499128 9 7 0 3.686408 4.175896 12.062075 10 6 0 3.103813 11.760166 5.411273 11 6 0 1.471763 12.150391 4.177439 12 6 0 -0.067900 10.382106 5.128706 13 6 0 -0.039195 9.165741 4.168399 14 6 0 -1.326157 8.303838 4.376998 15 6 0 -1.320402 7.081792 3.458498 16 6 0 -1.448911 7.873103 5.808672 17 6 0 -2.171174 7.333291 8.066281 18 6 0 -0.857946 7.036539 7.786398 19 6 0 2.913889 4.665903 11.334599 20 6 0 0.108045 6.434123 8.706509 21 6 0 -0.195757 6.253848 10.065135 22 6 0 0.717282 5.675391 10.928649 23 6 0 1.970561 5.262096 10.449040 24 6 0 2.286948 5.441655 9.094316 25 6 0 1.364443 6.020507 8.238641 26 6 0 0.052472 9.654344 2.731777 27 6 0 1.165244 9.345660 1.947865 28 6 0 1.256943 9.834146 0.653191 29 6 0 0.274216 10.633019 0.087903 30 6 0 -0.840396 10.948135 0.857858 31 6 0 -0.929809 10.458634 2.150781 32 1 0 4.086707 11.817037 5.858312 33 1 0 0.782169 12.530513 3.434989 34 1 0 1.000877 7.993592 5.288762 35 1 0 -2.191390 8.929199 4.136213 36 1 0 -2.720743 7.170332 8.982144 37 1 0 -1.154965 6.579704 10.455987 38 1 0 0.473540 5.542719 11.977392 39 1 0 3.255269 5.123699 8.722473 40 1 0 1.607843 6.153533 7.190155 41 1 0 1.957026 8.733212 2.360053 42 1 0 0.383468 10.997280 -0.926952 43 1 0 -1.639683 11.569561 0.470248 44 1 0 -0.926429 11.022632 4.912559 45 1 0 -0.145218 10.035911 6.162031 46 1 0 -0.431417 6.474913 3.645113 47 1 0 -2.205266 6.463714 3.627309 48 1 0 -1.312429 7.387778 2.409105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810978 0.000000 3 F 8.724075 5.428465 0.000000 4 O 4.671573 4.241132 4.788155 0.000000 5 N 5.411696 3.853528 5.516536 2.848031 0.000000 6 N 5.948392 5.166744 6.092579 3.087241 1.358903 7 N 7.607368 5.271247 5.409216 4.458964 2.198781 8 N 2.567085 5.239031 7.478512 2.825479 4.397705 9 N 9.352923 12.682242 13.334164 9.109428 10.229132 10 C 7.221295 5.799503 5.978192 4.035963 2.082292 11 C 6.546226 3.966317 5.078004 3.779579 1.350561 12 C 4.034687 3.010698 5.802408 2.421095 1.445237 13 C 4.016536 2.877981 4.882254 1.407500 2.486376 14 C 2.843384 2.995150 5.898469 2.441639 3.840692 15 C 3.745529 3.830497 5.645979 2.924576 5.029513 16 C 1.744857 4.181787 7.193866 2.965844 4.261528 17 C 1.713203 6.240895 9.565665 5.028768 5.900341 18 C 2.548215 6.293898 8.847617 4.139499 5.347383 19 C 8.187283 11.555400 12.417074 8.068692 9.219786 20 C 3.981018 7.587945 9.576584 4.829085 6.074568 21 C 4.689357 8.698125 10.955594 6.187458 7.152079 22 C 6.064305 9.928903 11.773124 7.074753 8.061194 23 C 6.767809 10.195458 11.363433 6.857485 8.049464 24 C 6.303251 9.270758 10.040166 5.660937 7.108165 25 C 4.991725 7.941556 9.077483 4.512557 6.063678 26 C 5.231307 2.378608 3.627461 2.350905 2.973111 27 C 6.418192 3.629334 2.350210 2.639367 3.595989 28 C 7.580681 4.083120 1.345359 4.025151 4.593284 29 C 7.801769 3.621466 2.352831 4.938600 5.061958 30 C 6.862610 2.348649 3.610562 4.790710 4.638370 31 C 5.537899 1.360467 4.068322 3.679126 3.629839 32 H 8.029322 6.874484 6.600797 4.759092 3.123844 33 H 6.694929 3.343396 4.882031 4.261704 2.138408 34 H 4.186959 4.779975 5.740028 0.973068 3.189541 35 H 2.820676 2.261155 6.218264 3.358989 4.117424 36 H 2.446053 7.134851 10.642503 6.091836 6.812049 37 H 4.402114 8.716554 11.483529 6.708285 7.457435 38 H 6.757260 10.801138 12.832951 8.112803 8.953359 39 H 7.134072 9.708928 9.881748 5.821485 7.386224 40 H 4.942816 7.306597 8.045337 3.605592 5.476194 41 H 6.582658 4.517989 2.592262 2.241917 3.718066 42 H 8.835550 4.509610 2.594022 5.981892 6.023345 43 H 7.285302 2.558534 4.510427 5.759882 5.368997 44 H 4.029759 2.320960 6.152201 3.364389 2.076359 45 H 3.485250 3.859107 6.738061 2.710794 2.045945 46 H 4.247136 4.674539 5.553554 2.580309 5.146346 47 H 3.525172 4.405953 6.615230 3.918715 5.946678 48 H 4.634388 3.519738 4.908702 3.301761 5.223159 6 7 8 9 10 6 N 0.000000 7 N 2.276270 0.000000 8 N 4.491182 6.463851 0.000000 9 N 9.270799 11.409415 7.635518 0.000000 10 C 1.325870 1.359132 5.784315 10.104144 0.000000 11 C 2.214992 1.321736 5.678913 11.430866 2.082837 12 C 2.435053 3.608205 3.355151 10.034115 3.469677 13 C 3.294092 4.372687 2.988338 10.054292 4.260784 14 C 4.619224 5.865393 2.479419 10.061119 5.713192 15 C 5.717382 6.862888 3.167548 10.369856 6.728611 16 C 4.739100 6.426003 1.306192 8.896398 5.999541 17 C 6.058022 8.044367 2.310724 7.761881 7.380500 18 C 5.290675 7.403679 1.378849 6.864099 6.606769 19 C 8.330324 10.518963 6.483787 1.168809 9.243940 20 C 5.695428 7.935672 2.458208 5.400379 6.942617 21 C 6.711149 8.971371 3.739958 4.834963 7.928753 22 C 7.431520 9.705442 4.881644 3.514093 8.553447 23 C 7.275695 9.517105 5.091005 2.593423 8.299895 24 C 6.347030 8.544957 4.240475 3.516849 7.359052 25 C 5.493376 7.708310 2.856737 4.838674 6.630467 26 C 3.987675 4.269363 4.449185 11.413735 4.574371 27 C 4.328569 4.316899 5.234011 11.635291 4.645760 28 C 5.391414 4.841606 6.584562 12.964595 5.455257 29 C 6.084478 5.300058 7.243163 14.025630 6.133136 30 C 5.847962 5.256870 6.703015 13.852424 6.078632 31 C 4.867612 4.759290 5.366740 12.610155 5.347421 32 H 2.099724 2.148234 6.417818 9.850582 1.081276 33 H 3.243618 2.150436 6.151301 12.355600 3.144704 34 H 3.192538 4.957705 2.014056 8.225853 4.315603 35 H 5.108855 6.105072 3.322740 10.952703 6.138349 36 H 6.919849 8.927349 3.353820 7.713898 8.230622 37 H 7.146803 9.358308 4.087741 5.638857 8.391872 38 H 8.316039 10.578370 5.844767 3.492549 9.417479 39 H 6.534004 8.624959 4.877015 3.498164 7.418199 40 H 4.964773 7.079016 2.496248 5.653944 6.069323 41 H 4.117530 4.391399 4.996056 10.857676 4.448316 42 H 7.020324 6.003918 8.319164 15.038468 6.939408 43 H 6.645804 5.934794 7.452668 14.744626 6.852067 44 H 3.266069 3.984730 4.029447 10.921156 4.127411 45 H 2.516399 4.206089 2.730197 9.155962 3.754050 46 H 5.600334 6.886469 2.984435 9.648171 6.599323 47 H 6.634669 7.866800 3.467989 10.539982 7.708518 48 H 6.043102 6.842366 4.175451 11.335095 6.901737 11 12 13 14 15 11 C 0.000000 12 C 2.530278 0.000000 13 C 3.345327 1.550018 0.000000 14 C 4.760688 2.543122 1.562901 0.000000 15 C 5.831275 3.905180 2.547213 1.528749 0.000000 16 C 5.430143 2.943576 2.519664 1.500097 2.483144 17 C 7.183211 4.727406 4.805901 3.907278 4.692411 18 C 6.678593 4.345148 4.277121 3.667325 4.352772 19 C 10.455727 8.948695 8.962347 8.923047 9.262759 20 C 7.419428 5.330872 5.298854 4.929243 5.477368 21 C 8.497929 6.436395 6.578383 6.151029 6.752626 22 C 9.384759 7.510593 7.645637 7.349048 7.869769 23 C 9.329007 7.660011 7.663159 7.549188 7.937846 24 C 8.357472 6.758655 6.598819 6.595431 6.889519 25 C 7.353934 5.544983 5.331937 5.231177 5.584306 26 C 3.214743 2.507866 1.520204 2.535988 3.005151 27 C 3.596036 3.565476 2.532552 3.632239 3.685859 28 C 4.222732 4.699543 3.805710 4.783407 4.699778 29 C 4.523367 5.058626 4.347595 5.136401 5.149266 30 C 4.220322 4.376903 3.844286 4.428613 4.684265 31 C 3.568885 3.101094 2.556473 3.123504 3.642218 32 H 3.126402 4.455571 5.187315 6.620872 7.577499 33 H 1.082250 2.864778 3.540370 4.816347 5.840370 34 H 4.328481 2.621622 1.926368 2.518462 3.093474 35 H 4.878162 2.757751 2.165395 1.094387 2.151937 36 H 8.090938 5.674684 5.860417 4.943387 5.699075 37 H 8.795022 6.634749 6.889578 6.321080 7.017429 38 H 10.271175 8.403411 8.623778 8.284243 8.840731 39 H 8.556438 7.183972 6.923234 7.070070 7.244330 40 H 6.712472 4.993847 4.573526 4.598480 4.833378 41 H 3.900704 3.805866 2.728020 3.877076 3.830836 42 H 5.344985 6.103538 5.431003 6.189454 6.120980 43 H 4.874600 5.057844 4.692147 5.101563 5.401079 44 H 2.750194 1.092733 2.188379 2.799723 4.218973 45 H 3.320280 1.092515 2.177844 2.753368 4.173364 46 H 6.009702 4.195157 2.769155 2.163604 1.092439 47 H 6.794224 4.709174 3.505081 2.172769 1.092474 48 H 5.793204 4.232148 2.806669 2.170704 1.093123 16 17 18 19 20 16 C 0.000000 17 C 2.431020 0.000000 18 C 2.227213 1.375124 0.000000 19 C 7.736668 6.607173 5.695295 0.000000 20 C 3.590576 2.532437 1.463779 4.231574 0.000000 21 C 4.723331 3.010463 2.498748 3.715240 1.403802 22 C 5.978001 4.391465 3.769325 2.451314 2.425850 23 C 6.327967 5.207818 4.270687 1.424615 2.806960 24 C 5.537512 4.950757 3.760939 2.452288 2.425491 25 C 4.153531 3.775407 2.485127 3.717619 1.403037 26 C 3.859307 6.228067 5.764629 10.347985 6.787513 27 C 4.889588 7.253711 6.596499 10.633375 7.434648 28 C 6.143804 8.541672 7.948710 11.981181 8.816806 29 C 6.581300 8.973441 8.572239 13.002404 9.588468 30 C 5.859750 8.173091 7.956478 12.779796 9.103689 31 C 4.509391 6.804549 6.593639 11.518345 7.762178 32 H 6.797069 8.008756 7.142847 9.083168 7.274458 33 H 5.683622 7.561892 7.197811 11.349016 8.087604 34 H 2.507247 4.267612 3.257201 7.161374 3.861359 35 H 2.112755 4.241787 4.322509 9.800833 5.692136 36 H 3.490325 1.080457 2.217594 6.599643 2.935987 37 H 4.832890 2.703936 2.724634 4.581503 2.162652 38 H 6.868742 5.049501 4.644221 2.671571 3.409819 39 H 6.178897 5.895691 4.631817 2.673821 3.409176 40 H 3.769504 4.054676 2.686135 4.592953 2.151152 41 H 4.922720 7.180727 6.344129 9.899549 6.998717 42 H 7.647662 10.041377 9.651479 14.029790 10.663106 43 H 6.496073 8.713677 8.642074 13.653924 9.862214 44 H 3.315953 5.010647 4.914527 9.818281 6.043063 45 H 2.549945 3.877476 3.484649 8.059192 4.417169 46 H 2.769696 4.828073 4.200903 8.578565 5.090228 47 H 2.704957 4.523472 4.409243 9.425508 5.581269 48 H 3.436746 5.722241 5.407883 10.243769 6.525680 21 22 23 24 25 21 C 0.000000 22 C 1.383442 0.000000 23 C 2.413274 1.404117 0.000000 24 C 2.786750 2.425543 1.402719 0.000000 25 C 2.413453 2.788201 2.414215 1.385015 0.000000 26 C 8.087220 9.135795 9.084440 7.951197 6.726930 27 C 8.792139 9.712159 9.465412 8.220173 7.118300 28 C 10.174162 11.098266 10.833815 9.571180 8.490845 29 C 10.906107 11.928795 11.793115 10.588523 9.428594 30 C 10.354990 11.473840 11.498838 10.389458 9.144330 31 C 8.992000 10.131303 10.211624 9.150426 7.875443 32 H 8.184494 8.647610 8.277688 7.372676 6.832016 33 H 9.182140 10.156370 10.170500 9.194795 8.111368 34 H 5.222297 6.104327 5.918600 4.759055 3.567496 35 H 6.803835 8.073712 8.403646 7.536661 6.159087 36 H 2.896268 4.224186 5.272711 5.298856 4.308554 37 H 1.085830 2.132253 3.391910 3.872476 3.402461 38 H 2.147182 1.084838 2.157703 3.407461 3.873016 39 H 3.871635 3.407778 2.156539 1.084900 2.147925 40 H 3.395371 3.872732 3.398022 2.143311 1.084556 41 H 8.375560 9.181943 8.802303 7.502899 6.501363 42 H 11.985893 12.999585 12.838395 11.615249 10.475623 43 H 11.063615 12.234160 12.344807 11.284689 10.008231 44 H 7.058627 8.215115 8.498761 7.678554 6.429010 45 H 5.435142 6.517567 6.756054 5.968325 4.766009 46 H 6.428148 7.416781 7.316683 6.176645 4.952988 47 H 6.747427 7.903943 8.088105 7.149319 5.848388 48 H 7.819689 8.923823 8.940755 7.838045 6.558853 26 27 28 29 30 26 C 0.000000 27 C 1.395731 0.000000 28 C 2.409066 1.386797 0.000000 29 C 2.827905 2.431189 1.386903 0.000000 30 C 2.445951 2.789019 2.383629 1.390859 0.000000 31 C 1.396179 2.380994 2.722985 2.394901 1.385371 32 H 5.543240 5.471220 6.247616 7.016737 7.073603 33 H 3.049477 3.535756 3.903101 3.880913 3.431944 34 H 3.193077 3.607866 4.994169 5.877375 5.634937 35 H 2.744667 4.028561 4.984113 5.036967 4.080306 36 H 7.275171 8.325505 9.606735 10.003375 9.154863 37 H 8.400877 9.242404 10.606767 11.223595 10.550176 38 H 10.127396 10.748593 12.135387 12.934869 12.433382 39 H 8.165359 8.251575 9.554838 10.667478 10.608991 40 H 5.878094 6.153632 7.510123 8.502137 8.311441 41 H 2.148020 1.082549 2.148383 3.406432 3.871439 42 H 3.911437 3.406404 2.147717 1.083768 2.164673 43 H 3.412618 3.872557 3.381653 2.164789 1.084100 44 H 2.754318 3.997092 4.931717 4.987049 4.056297 45 H 3.457068 4.466873 5.688065 6.117802 5.426756 46 H 3.343219 3.697454 4.804852 5.517382 5.286375 47 H 4.009922 4.741991 5.673807 6.004859 5.444516 48 H 2.665407 3.191380 3.958488 4.293834 3.912202 31 32 33 34 35 31 C 0.000000 32 H 6.384080 0.000000 33 H 2.978715 4.159509 0.000000 34 H 4.432934 4.946258 4.905911 0.000000 35 H 2.805833 7.121779 4.722630 3.520554 0.000000 36 H 7.790243 8.814282 8.471886 5.307474 5.182361 37 H 9.169146 8.720287 9.405266 5.774682 6.821572 38 H 11.076909 9.479725 11.040705 7.143014 8.947301 39 H 9.442645 7.327720 9.430514 5.010882 8.073519 40 H 7.097103 6.324069 7.446401 2.714686 5.609372 41 H 3.369673 5.126727 4.117678 3.168374 4.516914 42 H 3.389289 7.773402 4.640722 6.930976 6.045039 43 H 2.135947 7.866639 3.946959 6.555775 4.551394 44 H 2.818781 5.163047 2.715921 3.609864 2.566184 45 H 4.109065 4.601504 3.810492 2.499440 3.084732 46 H 4.283860 7.338254 6.179582 2.656959 3.059773 47 H 4.445932 8.557124 6.765190 3.921773 2.517498 48 H 3.105364 7.788840 5.646901 3.743102 2.476178 36 37 38 39 40 36 H 0.000000 37 H 2.229959 0.000000 38 H 4.671626 2.458057 0.000000 39 H 6.322092 4.957337 4.302103 0.000000 40 H 4.793930 4.298883 4.957557 2.474382 0.000000 41 H 8.256888 8.936791 10.240761 7.429294 5.486944 42 H 11.066700 12.306627 14.010084 11.655797 9.531443 43 H 9.642317 11.173567 13.160658 11.558932 9.221547 44 H 5.883986 7.107843 9.049930 8.173093 5.942904 45 H 4.774715 5.603839 7.374962 6.499923 4.382136 46 H 5.848805 6.850001 8.432960 6.418490 4.102340 47 H 5.425798 6.909952 8.817490 7.587739 5.227800 48 H 6.725732 8.088887 9.906868 8.114710 5.736705 41 42 43 44 45 41 H 0.000000 42 H 4.290279 0.000000 43 H 4.955054 2.524444 0.000000 44 H 4.480072 5.984678 4.532327 0.000000 45 H 4.535581 7.173383 6.081275 1.773440 0.000000 46 H 3.529299 6.482254 6.123325 4.746915 4.370068 47 H 4.907263 6.927918 6.029642 4.906223 4.840373 48 H 3.535807 5.199409 4.620993 4.430400 4.739139 46 47 48 46 H 0.000000 47 H 1.773974 0.000000 48 H 1.771220 1.770613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370912 0.0718181 0.0647667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6330302646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.001001 0.000522 -0.000461 Rot= 1.000000 -0.000014 -0.000014 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1101 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1101 587. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973169 A.U. after 8 cycles NFock= 8 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 -0.000035155 -0.000028986 0.000009029 2 9 0.000025982 -0.000016361 -0.000009730 3 9 0.000032913 -0.000010182 -0.000014579 4 8 0.000005142 -0.000027543 0.000038063 5 7 0.000061102 0.000075739 -0.000042788 6 7 -0.000015545 -0.000032786 0.000044766 7 7 0.000020874 0.000046675 -0.000027095 8 7 0.000029208 -0.000033577 -0.000014318 9 7 0.000027446 -0.000034421 0.000034599 10 6 -0.000048608 -0.000028221 -0.000000539 11 6 -0.000000029 -0.000013966 -0.000020645 12 6 -0.000042083 -0.000021523 0.000025107 13 6 0.000034046 0.000022991 -0.000035377 14 6 -0.000106466 -0.000047226 -0.000018793 15 6 0.000040930 0.000019070 -0.000003671 16 6 0.000043918 0.000060925 -0.000002362 17 6 0.000001640 0.000047344 0.000002702 18 6 -0.000005220 -0.000010447 -0.000022255 19 6 -0.000039497 0.000063310 -0.000064729 20 6 -0.000013159 -0.000003773 -0.000000020 21 6 -0.000029263 0.000015629 0.000014696 22 6 0.000003810 -0.000018086 0.000053204 23 6 -0.000008521 -0.000013523 0.000009371 24 6 0.000057342 -0.000020558 -0.000015059 25 6 0.000020399 -0.000000979 -0.000010076 26 6 -0.000022179 0.000027035 0.000025174 27 6 -0.000003643 0.000020787 -0.000015442 28 6 -0.000009081 0.000003711 0.000025477 29 6 -0.000034375 0.000006271 0.000011958 30 6 0.000002788 0.000010119 -0.000024901 31 6 -0.000004409 -0.000007264 0.000033088 32 1 -0.000013566 -0.000002575 -0.000003677 33 1 -0.000002719 -0.000003398 0.000023468 34 1 0.000011169 -0.000005773 0.000008174 35 1 -0.000001236 -0.000028517 0.000007718 36 1 0.000000559 0.000001098 -0.000008487 37 1 0.000017324 -0.000012275 -0.000003967 38 1 -0.000005148 0.000002288 -0.000013023 39 1 -0.000008518 0.000003369 -0.000004683 40 1 0.000000321 -0.000000888 0.000004321 41 1 0.000007367 -0.000009939 -0.000008200 42 1 -0.000002419 0.000005197 -0.000003266 43 1 0.000008602 -0.000000703 -0.000000378 44 1 0.000013769 -0.000019195 0.000025234 45 1 -0.000007121 0.000010352 -0.000011575 46 1 -0.000007560 -0.000011592 -0.000002814 47 1 0.000002811 0.000014419 -0.000001604 48 1 -0.000003939 0.000007946 0.000007906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106466 RMS 0.000025700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069050 RMS 0.000016006 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.52D-07 DEPred=-9.47D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.96D-03 DXMaxT set to 3.71D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00304 0.00387 0.00759 0.00944 Eigenvalues --- 0.01092 0.01197 0.01270 0.01553 0.01609 Eigenvalues --- 0.01712 0.01772 0.01805 0.01908 0.02047 Eigenvalues --- 0.02049 0.02115 0.02128 0.02133 0.02156 Eigenvalues --- 0.02174 0.02175 0.02180 0.02203 0.02209 Eigenvalues --- 0.02217 0.02230 0.02236 0.02245 0.02254 Eigenvalues --- 0.02259 0.02312 0.02405 0.02469 0.02491 Eigenvalues --- 0.02673 0.03201 0.04398 0.04578 0.04979 Eigenvalues --- 0.05372 0.05495 0.05595 0.05650 0.05885 Eigenvalues --- 0.07070 0.08048 0.08374 0.09534 0.12670 Eigenvalues --- 0.15710 0.15938 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16015 0.16063 0.16355 0.17176 Eigenvalues --- 0.18762 0.19155 0.20801 0.22022 0.22047 Eigenvalues --- 0.22416 0.22933 0.23345 0.23526 0.23731 Eigenvalues --- 0.23961 0.24478 0.24613 0.24897 0.24989 Eigenvalues --- 0.24996 0.25003 0.25212 0.25490 0.26094 Eigenvalues --- 0.26391 0.28508 0.29481 0.29607 0.30051 Eigenvalues --- 0.30923 0.33495 0.34116 0.34369 0.34483 Eigenvalues --- 0.34547 0.34598 0.34739 0.34949 0.35267 Eigenvalues --- 0.35395 0.35429 0.35468 0.35489 0.35531 Eigenvalues --- 0.35684 0.35715 0.35937 0.36248 0.37285 Eigenvalues --- 0.38748 0.39061 0.41456 0.41722 0.42269 Eigenvalues --- 0.42969 0.43122 0.44554 0.45184 0.45601 Eigenvalues --- 0.46518 0.46689 0.46751 0.46993 0.47181 Eigenvalues --- 0.47654 0.47988 0.48685 0.49869 0.51486 Eigenvalues --- 0.52456 0.52889 0.53541 0.55390 0.58482 Eigenvalues --- 0.63098 0.65423 1.22412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.08027514D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30324 0.01413 -0.00514 -0.29528 -0.09216 RFO-DIIS coefs: 0.04426 0.01675 0.02909 -0.01490 Iteration 1 RMS(Cart)= 0.00245110 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29730 0.00002 -0.00001 0.00002 0.00001 3.29731 R2 3.23748 -0.00001 -0.00003 -0.00001 -0.00004 3.23744 R3 2.57091 -0.00003 0.00004 -0.00005 -0.00001 2.57090 R4 2.54236 0.00004 -0.00010 0.00007 -0.00003 2.54233 R5 2.65979 0.00004 -0.00013 0.00011 -0.00002 2.65977 R6 1.83883 0.00001 -0.00006 0.00003 -0.00002 1.83881 R7 2.56795 -0.00002 0.00007 -0.00014 -0.00007 2.56788 R8 2.55219 -0.00000 -0.00001 0.00006 0.00005 2.55224 R9 2.73110 0.00003 -0.00002 0.00006 0.00004 2.73114 R10 2.50553 -0.00001 0.00003 -0.00003 -0.00000 2.50553 R11 2.56839 0.00003 -0.00001 0.00006 0.00004 2.56843 R12 2.49772 -0.00000 0.00011 -0.00013 -0.00002 2.49770 R13 2.46835 0.00002 0.00002 0.00003 0.00005 2.46840 R14 2.60565 -0.00000 0.00004 -0.00003 0.00001 2.60565 R15 2.20873 0.00005 -0.00000 0.00003 0.00003 2.20876 R16 2.04332 -0.00001 0.00004 -0.00007 -0.00003 2.04329 R17 2.04516 -0.00002 -0.00001 -0.00004 -0.00004 2.04511 R18 2.92911 0.00000 0.00017 -0.00006 0.00012 2.92923 R19 2.06497 -0.00003 -0.00005 -0.00003 -0.00008 2.06489 R20 2.06455 -0.00001 -0.00001 -0.00002 -0.00003 2.06453 R21 2.95346 0.00003 0.00021 -0.00001 0.00020 2.95366 R22 2.87277 -0.00001 0.00015 -0.00010 0.00005 2.87282 R23 2.88892 -0.00003 -0.00001 -0.00007 -0.00007 2.88884 R24 2.83477 -0.00003 0.00010 -0.00016 -0.00006 2.83471 R25 2.06809 -0.00002 -0.00006 -0.00001 -0.00007 2.06802 R26 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R27 2.06448 -0.00001 -0.00006 0.00000 -0.00006 2.06442 R28 2.06570 -0.00001 0.00003 -0.00003 0.00000 2.06570 R29 2.59861 0.00002 -0.00001 0.00004 0.00004 2.59864 R30 2.04177 -0.00001 0.00003 -0.00003 -0.00001 2.04176 R31 2.76614 0.00002 -0.00003 0.00007 0.00004 2.76618 R32 2.69213 -0.00004 -0.00008 -0.00003 -0.00012 2.69201 R33 2.65280 0.00003 0.00007 0.00001 0.00008 2.65288 R34 2.65136 0.00003 0.00012 -0.00000 0.00012 2.65148 R35 2.61433 0.00001 -0.00010 0.00007 -0.00003 2.61430 R36 2.05192 -0.00002 -0.00001 -0.00004 -0.00005 2.05187 R37 2.65340 0.00002 0.00011 -0.00003 0.00008 2.65348 R38 2.05005 -0.00001 0.00002 -0.00003 -0.00001 2.05004 R39 2.65075 0.00002 0.00005 0.00000 0.00005 2.65081 R40 2.61730 0.00001 -0.00009 0.00006 -0.00003 2.61727 R41 2.05016 -0.00001 0.00004 -0.00004 0.00000 2.05017 R42 2.04951 -0.00001 -0.00000 -0.00001 -0.00001 2.04950 R43 2.63755 0.00002 0.00003 0.00000 0.00003 2.63758 R44 2.63840 -0.00003 0.00001 -0.00005 -0.00004 2.63836 R45 2.62067 -0.00001 0.00006 -0.00004 0.00002 2.62069 R46 2.04572 0.00001 -0.00000 0.00002 0.00002 2.04574 R47 2.62087 0.00002 0.00004 0.00002 0.00006 2.62092 R48 2.62834 -0.00002 -0.00003 -0.00002 -0.00005 2.62829 R49 2.04802 0.00000 0.00001 0.00001 0.00001 2.04804 R50 2.61797 0.00002 -0.00001 0.00003 0.00002 2.61799 R51 2.04865 -0.00001 -0.00001 -0.00001 -0.00002 2.04863 A1 1.55913 -0.00002 0.00015 -0.00014 0.00001 1.55914 A2 1.86068 0.00002 -0.00013 0.00024 0.00011 1.86079 A3 1.91411 0.00004 -0.00026 0.00032 0.00006 1.91418 A4 2.10330 -0.00006 0.00034 -0.00037 -0.00003 2.10327 A5 2.26236 0.00002 -0.00002 0.00003 0.00001 2.26236 A6 1.77519 -0.00004 0.00053 -0.00057 -0.00004 1.77515 A7 1.77938 -0.00004 0.00042 -0.00044 -0.00002 1.77936 A8 1.95589 -0.00002 -0.00004 -0.00006 -0.00010 1.95580 A9 2.02345 0.00004 -0.00060 0.00063 0.00003 2.02348 A10 2.11388 -0.00002 0.00029 -0.00034 -0.00005 2.11384 A11 2.14583 -0.00002 0.00030 -0.00029 0.00002 2.14584 A12 1.93258 -0.00000 -0.00009 0.00005 -0.00004 1.93254 A13 2.14080 -0.00001 -0.00011 0.00002 -0.00009 2.14071 A14 2.20976 0.00001 0.00020 -0.00008 0.00012 2.20988 A15 1.95777 -0.00004 -0.00007 0.00001 -0.00007 1.95770 A16 1.90247 0.00001 0.00002 0.00003 0.00005 1.90252 A17 1.86099 0.00001 0.00020 -0.00006 0.00015 1.86114 A18 1.93050 0.00002 -0.00010 0.00013 0.00003 1.93052 A19 1.91625 0.00001 0.00011 -0.00009 0.00002 1.91627 A20 1.89360 -0.00001 -0.00015 -0.00003 -0.00019 1.89342 A21 1.91639 0.00000 0.00014 -0.00013 0.00001 1.91640 A22 1.92789 -0.00002 0.00001 -0.00008 -0.00008 1.92782 A23 1.86348 0.00002 -0.00006 0.00023 0.00017 1.86365 A24 1.91222 0.00001 0.00011 -0.00012 -0.00001 1.91221 A25 1.91174 -0.00002 -0.00013 0.00003 -0.00010 1.91164 A26 1.93161 0.00001 -0.00007 0.00008 0.00001 1.93161 A27 1.93644 0.00000 -0.00010 0.00000 -0.00010 1.93634 A28 1.93169 -0.00007 0.00012 -0.00060 -0.00048 1.93122 A29 1.88234 0.00003 -0.00008 0.00025 0.00017 1.88251 A30 1.92217 0.00006 0.00018 0.00016 0.00034 1.92251 A31 1.90453 -0.00002 -0.00006 0.00010 0.00004 1.90456 A32 1.88532 0.00000 -0.00007 0.00010 0.00003 1.88536 A33 1.92251 0.00002 -0.00012 0.00021 0.00009 1.92260 A34 1.93517 -0.00002 -0.00003 -0.00009 -0.00012 1.93506 A35 1.93162 -0.00002 0.00012 -0.00014 -0.00002 1.93160 A36 1.89487 -0.00000 0.00002 -0.00001 0.00001 1.89487 A37 1.88973 0.00000 0.00000 0.00005 0.00006 1.88979 A38 1.88874 0.00001 0.00001 -0.00003 -0.00001 1.88873 A39 1.98614 0.00002 -0.00009 0.00013 0.00005 1.98618 A40 2.13289 -0.00000 0.00021 -0.00004 0.00017 2.13306 A41 2.16412 -0.00001 -0.00012 -0.00009 -0.00021 2.16391 A42 1.93251 0.00002 -0.00017 0.00015 -0.00003 1.93248 A43 2.10368 -0.00001 0.00004 -0.00010 -0.00006 2.10362 A44 2.24686 -0.00000 0.00013 -0.00005 0.00007 2.24694 A45 1.99107 0.00000 0.00015 -0.00008 0.00008 1.99115 A46 2.08885 0.00000 -0.00009 0.00004 -0.00005 2.08880 A47 2.20322 -0.00000 -0.00006 0.00004 -0.00002 2.20319 A48 2.11576 0.00000 -0.00004 0.00004 0.00000 2.11577 A49 2.09748 -0.00000 -0.00004 0.00000 -0.00004 2.09743 A50 2.06994 0.00000 0.00008 -0.00004 0.00004 2.06998 A51 2.11176 -0.00000 -0.00005 0.00003 -0.00002 2.11173 A52 2.09556 0.00001 0.00011 -0.00002 0.00009 2.09565 A53 2.07581 -0.00000 -0.00006 -0.00001 -0.00006 2.07574 A54 2.09318 -0.00001 -0.00005 -0.00002 -0.00006 2.09312 A55 2.10164 -0.00000 -0.00005 0.00001 -0.00004 2.10160 A56 2.08835 0.00002 0.00009 0.00001 0.00011 2.08845 A57 2.09657 -0.00001 -0.00006 -0.00001 -0.00007 2.09651 A58 2.09967 -0.00002 -0.00005 -0.00002 -0.00007 2.09960 A59 2.08694 0.00003 0.00011 0.00003 0.00013 2.08707 A60 2.09432 -0.00002 -0.00006 -0.00003 -0.00010 2.09423 A61 2.08842 0.00002 0.00009 0.00001 0.00011 2.08853 A62 2.10044 0.00000 -0.00003 0.00002 -0.00001 2.10043 A63 2.11021 0.00001 -0.00003 0.00004 0.00001 2.11022 A64 2.07966 -0.00000 0.00007 -0.00006 0.00001 2.07968 A65 2.09329 -0.00000 -0.00004 0.00002 -0.00002 2.09327 A66 2.10338 0.00003 0.00006 0.00004 0.00010 2.10348 A67 2.13647 -0.00002 0.00001 -0.00006 -0.00005 2.13642 A68 2.04272 -0.00001 -0.00006 0.00001 -0.00004 2.04268 A69 2.09342 0.00000 0.00005 -0.00001 0.00004 2.09346 A70 2.08794 0.00001 -0.00008 0.00007 -0.00001 2.08793 A71 2.10178 -0.00001 0.00003 -0.00006 -0.00004 2.10174 A72 2.07120 -0.00001 0.00005 -0.00004 0.00001 2.07121 A73 2.07484 0.00001 0.00002 0.00003 0.00005 2.07489 A74 2.13715 -0.00001 -0.00007 0.00001 -0.00006 2.13708 A75 2.06316 0.00000 0.00004 -0.00000 0.00004 2.06320 A76 2.09884 0.00000 -0.00006 0.00002 -0.00003 2.09881 A77 2.12119 -0.00000 0.00001 -0.00002 -0.00001 2.12118 A78 2.08095 -0.00000 -0.00002 -0.00001 -0.00003 2.08092 A79 2.12091 -0.00000 0.00002 -0.00002 -0.00000 2.12091 A80 2.08132 0.00001 -0.00000 0.00003 0.00003 2.08135 A81 2.08172 -0.00002 -0.00001 -0.00004 -0.00005 2.08167 A82 2.05240 0.00001 -0.00004 0.00004 -0.00000 2.05239 A83 2.14898 0.00001 0.00005 -0.00000 0.00005 2.14903 A84 3.14028 -0.00002 0.00040 -0.00057 -0.00017 3.14011 A85 3.14279 0.00002 0.00014 0.00087 0.00101 3.14380 D1 -0.00093 0.00002 0.00026 0.00047 0.00073 -0.00021 D2 3.13211 0.00002 0.00072 0.00065 0.00137 3.13348 D3 0.00512 -0.00002 -0.00025 -0.00053 -0.00078 0.00434 D4 -3.12031 -0.00001 -0.00001 -0.00016 -0.00017 -3.12049 D5 1.19004 0.00000 0.00087 -0.00008 0.00078 1.19082 D6 -0.92078 0.00001 0.00064 0.00020 0.00084 -0.91994 D7 -3.02207 -0.00001 0.00076 0.00001 0.00077 -3.02130 D8 0.00974 -0.00000 -0.00035 0.00019 -0.00016 0.00958 D9 3.07086 -0.00000 0.00033 -0.00002 0.00031 3.07117 D10 -0.01205 -0.00000 0.00032 -0.00022 0.00010 -0.01194 D11 3.13975 0.00001 -0.00010 0.00018 0.00008 3.13983 D12 -3.06361 0.00001 -0.00046 0.00004 -0.00042 -3.06403 D13 0.08819 0.00001 -0.00088 0.00043 -0.00045 0.08774 D14 -1.57707 -0.00000 -0.00006 0.00027 0.00022 -1.57685 D15 2.56208 -0.00000 0.00011 0.00008 0.00019 2.56227 D16 0.52116 0.00000 0.00017 0.00014 0.00030 0.52146 D17 1.46610 -0.00000 0.00076 0.00003 0.00079 1.46689 D18 -0.67794 -0.00000 0.00093 -0.00017 0.00076 -0.67717 D19 -2.71886 -0.00000 0.00099 -0.00011 0.00088 -2.71798 D20 -0.00477 0.00000 0.00028 -0.00011 0.00017 -0.00460 D21 3.12910 0.00000 0.00004 0.00006 0.00009 3.12919 D22 -0.00207 -0.00000 -0.00010 -0.00001 -0.00011 -0.00218 D23 -3.13578 -0.00000 0.00015 -0.00018 -0.00003 -3.13582 D24 0.00834 0.00000 -0.00014 0.00013 -0.00000 0.00834 D25 3.13924 -0.00000 0.00030 -0.00028 0.00003 3.13926 D26 -0.00356 -0.00002 -0.00019 -0.00026 -0.00046 -0.00401 D27 -3.13643 -0.00002 -0.00066 -0.00045 -0.00111 -3.13754 D28 0.00770 -0.00000 -0.00001 -0.00016 -0.00017 0.00754 D29 3.13974 0.00000 -0.00004 0.00012 0.00008 3.13982 D30 0.95412 0.00002 0.00178 -0.00006 0.00172 0.95584 D31 3.07436 -0.00000 0.00195 -0.00032 0.00162 3.07598 D32 -1.08694 0.00000 0.00184 -0.00028 0.00156 -1.08538 D33 3.08224 0.00001 0.00168 0.00008 0.00176 3.08400 D34 -1.08070 -0.00000 0.00185 -0.00019 0.00166 -1.07904 D35 1.04118 0.00000 0.00175 -0.00014 0.00160 1.04278 D36 -1.11169 0.00001 0.00150 0.00006 0.00156 -1.11013 D37 1.00855 -0.00000 0.00167 -0.00020 0.00146 1.01001 D38 3.13043 0.00000 0.00156 -0.00016 0.00140 3.13183 D39 -1.01336 -0.00002 0.00052 -0.00001 0.00051 -1.01285 D40 1.12601 0.00000 0.00077 -0.00022 0.00054 1.12655 D41 -3.09830 -0.00001 0.00070 -0.00029 0.00042 -3.09788 D42 -3.12666 -0.00002 0.00027 0.00028 0.00055 -3.12611 D43 -0.98730 0.00001 0.00052 0.00007 0.00059 -0.98671 D44 1.07158 -0.00001 0.00046 0.00001 0.00046 1.07204 D45 1.04663 0.00000 0.00041 0.00027 0.00068 1.04731 D46 -3.09719 0.00003 0.00066 0.00006 0.00071 -3.09647 D47 -1.03831 0.00001 0.00059 -0.00001 0.00059 -1.03772 D48 -0.03496 0.00000 0.00015 0.00002 0.00018 -0.03478 D49 -3.13765 0.00000 -0.00013 0.00018 0.00005 -3.13760 D50 2.03914 0.00000 0.00021 0.00002 0.00023 2.03937 D51 -1.06355 0.00000 -0.00007 0.00018 0.00011 -1.06344 D52 -2.13387 0.00000 0.00022 -0.00006 0.00016 -2.13371 D53 1.04663 0.00000 -0.00007 0.00010 0.00003 1.04666 D54 1.01295 -0.00002 0.00002 0.00022 0.00024 1.01319 D55 3.11080 -0.00002 -0.00006 0.00029 0.00023 3.11103 D56 -1.07622 -0.00003 0.00001 0.00011 0.00012 -1.07610 D57 -1.13193 0.00003 -0.00020 0.00087 0.00067 -1.13126 D58 0.96592 0.00003 -0.00027 0.00094 0.00067 0.96659 D59 3.06209 0.00002 -0.00020 0.00076 0.00056 3.06265 D60 3.08455 0.00000 -0.00018 0.00059 0.00041 3.08496 D61 -1.10079 0.00001 -0.00026 0.00066 0.00040 -1.10039 D62 0.99538 -0.00000 -0.00018 0.00048 0.00029 0.99567 D63 2.31443 -0.00000 -0.00303 -0.00011 -0.00314 2.31129 D64 -0.83660 -0.00000 -0.00253 0.00009 -0.00243 -0.83903 D65 -1.82110 -0.00001 -0.00295 -0.00041 -0.00336 -1.82446 D66 1.31106 -0.00001 -0.00244 -0.00020 -0.00265 1.30841 D67 0.25737 -0.00000 -0.00296 -0.00013 -0.00309 0.25427 D68 -2.89366 -0.00000 -0.00246 0.00007 -0.00239 -2.89604 D69 -0.00830 0.00002 0.00020 0.00051 0.00071 -0.00758 D70 -3.13959 0.00001 0.00024 0.00021 0.00044 -3.13915 D71 3.11545 0.00000 -0.00006 0.00010 0.00004 3.11549 D72 -0.01584 -0.00000 -0.00003 -0.00020 -0.00023 -0.01607 D73 3.00586 -0.00000 0.00116 -0.00023 0.00093 3.00680 D74 -0.13838 -0.00000 0.00110 -0.00011 0.00099 -0.13739 D75 -0.14655 0.00000 0.00113 0.00009 0.00122 -0.14534 D76 2.99239 0.00001 0.00107 0.00020 0.00128 2.99366 D77 3.13361 0.00000 0.00000 0.00008 0.00008 3.13369 D78 -0.01961 0.00000 0.00010 0.00010 0.00020 -0.01941 D79 -0.00537 -0.00000 0.00005 -0.00003 0.00002 -0.00535 D80 3.12459 0.00000 0.00016 -0.00001 0.00015 3.12474 D81 -3.13499 -0.00000 -0.00000 -0.00008 -0.00008 -3.13507 D82 0.00029 -0.00000 -0.00005 -0.00006 -0.00010 0.00019 D83 0.00402 0.00000 -0.00005 0.00003 -0.00003 0.00400 D84 3.13930 0.00000 -0.00010 0.00005 -0.00005 3.13925 D85 0.00273 0.00000 -0.00003 0.00005 0.00002 0.00275 D86 3.13907 0.00000 0.00006 -0.00001 0.00005 3.13912 D87 -3.12736 -0.00000 -0.00013 0.00002 -0.00011 -3.12747 D88 0.00898 -0.00000 -0.00004 -0.00004 -0.00007 0.00891 D89 -3.14155 -0.00000 0.00007 -0.00013 -0.00005 3.14158 D90 0.00133 -0.00000 0.00000 -0.00006 -0.00005 0.00128 D91 0.00525 -0.00000 -0.00002 -0.00007 -0.00009 0.00516 D92 -3.13506 -0.00000 -0.00009 0.00000 -0.00009 -3.13514 D93 3.14023 0.00000 -0.00007 0.00012 0.00005 3.14028 D94 0.00026 0.00000 -0.00004 0.00009 0.00004 0.00030 D95 -0.00265 0.00000 -0.00001 0.00005 0.00005 -0.00260 D96 3.14057 0.00000 0.00003 0.00001 0.00004 3.14061 D97 -0.00007 -0.00000 0.00003 -0.00004 -0.00001 -0.00007 D98 -3.13529 -0.00000 0.00008 -0.00006 0.00001 -3.13528 D99 3.13989 -0.00000 -0.00000 0.00000 -0.00000 3.13989 D100 0.00467 -0.00000 0.00004 -0.00002 0.00002 0.00469 D101 -3.10469 0.00000 -0.00014 0.00012 -0.00002 -3.10471 D102 0.02611 0.00001 -0.00014 0.00023 0.00008 0.02619 D103 0.00003 0.00000 0.00013 -0.00004 0.00009 0.00012 D104 3.13083 0.00000 0.00013 0.00007 0.00020 3.13103 D105 -0.02261 -0.00000 0.00015 -0.00005 0.00011 -0.02250 D106 3.10362 -0.00000 0.00004 -0.00007 -0.00003 3.10359 D107 -3.12658 -0.00000 -0.00012 0.00011 -0.00002 -3.12659 D108 -0.00034 -0.00000 -0.00024 0.00008 -0.00016 -0.00050 D109 3.14060 0.00000 -0.00009 0.00009 0.00001 3.14060 D110 0.00059 -0.00000 0.00007 -0.00007 -0.00000 0.00059 D111 0.00989 -0.00000 -0.00009 -0.00002 -0.00010 0.00978 D112 -3.13012 -0.00000 0.00007 -0.00018 -0.00011 -3.13024 D113 -3.14089 -0.00000 -0.00002 -0.00003 -0.00004 -3.14093 D114 -0.00081 -0.00000 0.00010 -0.00014 -0.00003 -0.00084 D115 -0.00088 0.00000 -0.00017 0.00014 -0.00003 -0.00092 D116 3.13920 0.00000 -0.00005 0.00003 -0.00002 3.13917 D117 0.00056 -0.00000 0.00007 -0.00009 -0.00002 0.00053 D118 3.13992 -0.00000 0.00013 -0.00015 -0.00002 3.13990 D119 -3.13950 -0.00000 -0.00005 0.00002 -0.00003 -3.13954 D120 -0.00014 -0.00000 0.00001 -0.00004 -0.00003 -0.00017 D121 3.12652 0.00000 0.00003 -0.00004 -0.00001 3.12650 D122 0.00004 0.00000 0.00014 -0.00001 0.00012 0.00017 D123 -0.01289 0.00000 -0.00003 0.00001 -0.00002 -0.01291 D124 -3.13937 0.00000 0.00008 0.00004 0.00012 -3.13925 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.013484 0.000006 NO RMS Displacement 0.002452 0.000004 NO Predicted change in Energy=-3.250050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939107 8.029218 6.702098 2 9 0 -2.025062 10.801330 2.880495 3 9 0 2.342469 9.522288 -0.078698 4 8 0 1.114119 8.394639 4.410182 5 7 0 1.139059 11.171723 5.045336 6 7 0 2.198469 10.900508 5.851938 7 7 0 2.708444 12.560910 4.380684 8 7 0 -0.473223 7.344886 6.498735 9 7 0 3.684363 4.171396 12.061321 10 6 0 3.102019 11.763682 5.408707 11 6 0 1.468107 12.152294 4.176837 12 6 0 -0.068107 10.381464 5.129073 13 6 0 -0.038714 9.165134 4.168644 14 6 0 -1.325580 8.302781 4.376770 15 6 0 -1.318661 7.080458 3.458713 16 6 0 -1.448502 7.872945 5.808667 17 6 0 -2.169671 7.337878 8.067751 18 6 0 -0.857492 7.037451 7.786778 19 6 0 2.912637 4.662989 11.334044 20 6 0 0.108051 6.433959 8.706685 21 6 0 -0.195206 6.255089 10.065663 22 6 0 0.717428 5.675706 10.928961 23 6 0 1.969738 5.260063 10.448723 24 6 0 2.285621 5.438132 9.093655 25 6 0 1.363503 6.017929 8.238230 26 6 0 0.053205 9.654026 2.732106 27 6 0 1.166143 9.345692 1.948264 28 6 0 1.257981 9.834444 0.653690 29 6 0 0.275156 10.633284 0.088452 30 6 0 -0.839619 10.948021 0.858278 31 6 0 -0.929143 10.458169 2.151068 32 1 0 4.085297 11.821668 5.854721 33 1 0 0.777095 12.531743 3.435395 34 1 0 1.000944 7.992519 5.289003 35 1 0 -2.190978 8.927600 4.135333 36 1 0 -2.718699 7.177468 8.984384 37 1 0 -1.153627 6.582647 10.456950 38 1 0 0.474090 5.544103 11.977927 39 1 0 3.253158 5.118327 8.721354 40 1 0 1.606423 6.149821 7.189497 41 1 0 1.957932 8.733199 2.360402 42 1 0 0.384504 10.997792 -0.926312 43 1 0 -1.638935 11.569401 0.470681 44 1 0 -0.927655 11.020852 4.913819 45 1 0 -0.144165 10.035155 6.162438 46 1 0 -0.429690 6.473841 3.646244 47 1 0 -2.203504 6.462271 3.627045 48 1 0 -1.309973 7.386114 2.409228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808818 0.000000 3 F 8.723732 5.428453 0.000000 4 O 4.670659 4.241057 4.788578 0.000000 5 N 5.408478 3.851674 5.515846 2.848901 0.000000 6 N 5.946576 5.165029 6.090376 3.087695 1.358865 7 N 7.603948 5.268090 5.408628 4.461004 2.198766 8 N 2.567148 5.238976 7.478759 2.825543 4.399602 9 N 9.352775 12.682315 13.334646 9.109438 10.232653 10 C 7.219023 5.796977 5.975983 4.037233 2.082226 11 C 6.542189 3.963311 5.078486 3.781498 1.350586 12 C 4.031142 3.010326 5.802580 2.421144 1.445258 13 C 4.015094 2.877854 4.882367 1.407489 2.486390 14 C 2.843493 2.995140 5.898558 2.441656 3.840866 15 C 3.747738 3.831217 5.646210 2.924173 5.029534 16 C 1.744862 4.181154 7.193947 2.965629 4.261465 17 C 1.713181 6.238913 9.565338 5.027707 5.897547 18 C 2.548186 6.292981 8.847592 4.138915 5.347329 19 C 8.187144 11.555198 12.417269 8.068442 9.222638 20 C 3.981004 7.587397 9.576709 4.828703 6.075760 21 C 4.689360 8.697316 10.955476 6.186798 7.152428 22 C 6.064292 9.928297 11.773085 7.074210 8.062321 23 C 6.767730 10.195201 11.363630 6.857232 8.051977 24 C 6.303258 9.270882 10.040699 5.661120 7.111790 25 C 4.991737 7.941576 9.078007 4.512748 6.066839 26 C 5.230178 2.378554 3.627494 2.351071 2.972123 27 C 6.417563 3.629287 2.350214 2.639744 3.595411 28 C 7.580081 4.083124 1.345344 4.025539 4.592277 29 C 7.800830 3.621429 2.352878 4.938900 5.060330 30 C 6.861304 2.348650 3.610586 4.790916 4.636450 31 C 5.536391 1.360464 4.068314 3.679222 3.628141 32 H 8.027638 6.871943 6.597732 4.760160 3.123756 33 H 6.689861 3.339810 4.884268 4.263734 2.138360 34 H 4.185951 4.779858 5.740392 0.973055 3.191518 35 H 2.820473 2.261197 6.218027 3.359056 4.117443 36 H 2.445994 7.132388 10.642042 6.090593 6.808264 37 H 4.402206 8.715466 11.483208 6.707413 7.456647 38 H 6.757224 10.800345 12.832732 8.112087 8.953944 39 H 7.134061 9.709365 9.882568 5.822020 7.390949 40 H 4.942826 7.306963 8.046239 3.606406 5.480452 41 H 6.582318 4.517953 2.592246 2.242374 3.718309 42 H 8.834674 4.509589 2.594068 5.982216 6.021643 43 H 7.283811 2.558561 4.510440 5.760043 5.366831 44 H 4.024146 2.320969 6.153425 3.364444 2.076383 45 H 3.482343 3.859527 6.737816 2.710162 2.046061 46 H 4.249072 4.675333 5.554556 2.580002 5.146700 47 H 3.528794 4.406428 6.615293 3.918414 5.946697 48 H 4.636420 3.520957 4.908498 3.301084 5.222801 6 7 8 9 10 6 N 0.000000 7 N 2.276312 0.000000 8 N 4.494301 6.466533 0.000000 9 N 9.276058 11.416152 7.635373 0.000000 10 C 1.325868 1.359155 5.787597 10.111340 0.000000 11 C 2.215031 1.321725 5.680770 11.435541 2.082833 12 C 2.435018 3.608228 3.355726 10.035040 3.469643 13 C 3.293933 4.373000 2.988549 10.054504 4.260799 14 C 4.619874 5.865580 2.479276 10.060824 5.713699 15 C 5.717563 6.863160 3.166453 10.368112 6.728854 16 C 4.740086 6.426224 1.306219 8.896260 6.000421 17 C 6.056634 8.041799 2.310800 7.761760 7.378955 18 C 5.292043 7.404456 1.378852 6.863995 6.608344 19 C 8.334877 10.524641 6.483582 1.168826 9.250153 20 C 5.698201 7.938252 2.458193 5.400257 6.945967 21 C 6.713052 8.972933 3.740044 4.834819 7.931174 22 C 7.434259 9.708249 4.881671 3.513956 8.557040 23 C 7.279929 9.522034 5.090869 2.593378 8.305473 24 C 6.352471 8.551306 4.240348 3.516836 7.365999 25 C 5.498285 7.713632 2.856610 4.838605 6.636439 26 C 3.986130 4.268264 4.449354 11.413973 4.572757 27 C 4.326872 4.316594 5.234265 11.635664 4.644239 28 C 5.389137 4.840242 6.584795 12.965010 5.452762 29 C 6.081802 5.297158 7.243297 14.025985 6.129768 30 C 5.845416 5.253334 6.703103 13.852698 6.075214 31 C 4.865600 4.756548 5.366805 12.610355 5.344796 32 H 2.099681 2.148252 6.421561 9.859477 1.081262 33 H 3.243596 2.150473 6.152303 12.359377 3.144702 34 H 3.194897 4.960927 2.013964 8.225934 4.318624 35 H 5.109437 6.104546 3.322850 10.952734 6.138458 36 H 6.917499 8.923529 3.353899 7.713832 8.227976 37 H 7.147490 9.358217 4.087960 5.638642 8.392760 38 H 8.318191 10.580454 5.844807 3.492439 9.420395 39 H 6.540607 8.633085 4.876835 3.498284 7.426790 40 H 4.970776 7.085615 2.496049 5.653907 6.076468 41 H 4.116542 4.392742 4.996372 10.858105 4.448025 42 H 7.017451 6.000687 8.319299 15.038861 6.935700 43 H 6.643119 5.930508 7.452708 14.744861 6.848248 44 H 3.266069 3.984624 4.028795 10.921196 4.127346 45 H 2.516582 4.206122 2.731103 9.156315 3.754148 46 H 5.600687 6.887648 2.982837 9.645735 6.600126 47 H 6.635169 7.866930 3.466913 10.538126 7.708946 48 H 6.042548 6.841990 4.174436 11.333168 6.901133 11 12 13 14 15 11 C 0.000000 12 C 2.530325 0.000000 13 C 3.345699 1.550079 0.000000 14 C 4.760610 2.543250 1.563008 0.000000 15 C 5.831406 3.905205 2.547183 1.528709 0.000000 16 C 5.429761 2.942789 2.519312 1.500066 2.483381 17 C 7.179920 4.723962 4.804465 3.907284 4.694008 18 C 6.678451 4.343840 4.276485 3.667195 4.352778 19 C 10.459540 8.949160 8.962295 8.922680 9.261149 20 C 7.420824 5.330397 5.298554 4.929093 5.476740 21 C 8.498347 6.435297 6.577817 6.150958 6.752420 22 C 9.386208 7.509989 7.645243 7.348919 7.869155 23 C 9.332258 7.660302 7.663083 7.548898 7.936476 24 C 8.362022 6.759770 6.599153 6.595149 6.887719 25 C 7.357737 5.545882 5.332227 5.230926 5.582720 26 C 3.214115 2.507854 1.520232 2.536105 3.005533 27 C 3.596489 3.565633 2.532660 3.632353 3.686054 28 C 4.222457 4.699658 3.805824 4.783524 4.700179 29 C 4.521660 5.058567 4.347636 5.136465 5.149901 30 C 4.217666 4.376746 3.844303 4.428685 4.685061 31 C 3.566596 3.100931 2.556446 3.123557 3.642882 32 H 3.126387 4.455505 5.187244 6.621518 7.577777 33 H 1.082227 2.864719 3.540799 4.815761 5.840313 34 H 4.331153 2.622119 1.926426 2.518163 3.092311 35 H 4.877425 2.758227 2.165589 1.094351 2.151903 36 H 8.086454 5.670507 5.858710 4.943401 5.701101 37 H 8.793991 6.632921 6.888763 6.321156 7.017861 38 H 10.271965 8.402431 8.623209 8.284123 8.840325 39 H 8.562461 7.185812 6.923889 7.069724 7.242022 40 H 6.717510 4.995618 4.574291 4.598185 4.831247 41 H 3.902509 3.806199 2.728168 3.877171 3.830653 42 H 5.343145 6.103475 5.431052 6.189520 6.121660 43 H 4.871249 5.057599 4.692136 5.101621 5.401993 44 H 2.750087 1.092691 2.188422 2.799049 4.218640 45 H 3.320288 1.092501 2.177906 2.754173 4.173705 46 H 6.010656 4.195120 2.769263 2.163633 1.092438 47 H 6.794067 4.709148 3.505012 2.172628 1.092445 48 H 5.792981 4.232245 2.806520 2.170655 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.431016 0.000000 18 C 2.227165 1.375142 0.000000 19 C 7.736481 6.607084 5.695177 0.000000 20 C 3.590550 2.532455 1.463798 4.231436 0.000000 21 C 4.723370 3.010415 2.498806 3.715139 1.403845 22 C 5.978003 4.391433 3.769355 2.451251 2.425861 23 C 6.327846 5.207787 4.270631 1.424553 2.806885 24 C 5.537431 4.950873 3.760972 2.452211 2.425537 25 C 4.153461 3.775533 2.485167 3.717492 1.403100 26 C 3.859093 6.226943 5.764160 10.347954 6.787299 27 C 4.889588 7.253075 6.596311 10.633476 7.434649 28 C 6.143803 8.541074 7.948543 11.981311 8.816823 29 C 6.581134 8.972518 8.571880 13.002464 9.588336 30 C 5.859453 8.171822 7.955941 12.779779 9.103425 31 C 4.509007 6.803107 6.593002 11.518265 7.761839 32 H 6.798343 8.007903 7.145120 9.090919 7.278708 33 H 5.682438 7.557671 7.196781 11.351938 8.088083 34 H 2.506818 4.266473 3.256504 7.161205 3.860947 35 H 2.112726 4.241648 4.322487 9.800777 5.692191 36 H 3.490310 1.080453 2.217646 6.599656 2.936059 37 H 4.833048 2.703885 2.724768 4.581363 2.162722 38 H 6.868743 5.049413 4.644236 2.671602 3.409817 39 H 6.178776 5.895819 4.631837 2.673844 3.409223 40 H 3.769405 4.054836 2.686170 4.592836 2.151212 41 H 4.922841 7.180380 6.344110 9.899714 6.998848 42 H 7.647518 10.040516 9.651155 14.029880 10.663003 43 H 6.495703 8.712230 8.641441 13.653864 9.861871 44 H 3.313812 5.005416 4.911853 9.817818 6.041366 45 H 2.549824 3.874041 3.483324 8.059139 4.416494 46 H 2.769755 4.829473 4.200558 8.576282 5.089088 47 H 2.705458 4.526334 4.409757 9.423914 5.580935 48 H 3.436914 5.723660 5.407804 10.241982 6.524979 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413253 1.404160 0.000000 24 C 2.786884 2.425700 1.402747 0.000000 25 C 2.413572 2.788291 2.414158 1.384998 0.000000 26 C 8.086751 9.135461 9.084392 7.951525 6.727220 27 C 8.791886 9.712006 9.465513 8.220637 7.118752 28 C 10.173926 11.098130 10.833939 9.571657 8.491300 29 C 10.905712 11.928529 11.793147 10.588921 9.428938 30 C 10.354459 11.473464 11.498782 10.389777 9.144575 31 C 8.991404 10.130871 10.211507 9.150683 7.875627 32 H 8.187890 8.652358 8.284631 7.380994 6.839055 33 H 9.181623 10.156887 10.172831 9.198418 8.114239 34 H 5.221677 6.103862 5.918410 4.759272 3.567687 35 H 6.803986 8.073848 8.403646 7.536663 6.159081 36 H 2.896198 4.224173 5.272776 5.299099 4.308788 37 H 1.085804 2.132178 3.391858 3.872585 3.402583 38 H 2.147140 1.084833 2.157801 3.407624 3.873100 39 H 3.871771 3.407951 2.156632 1.084902 2.147903 40 H 3.395480 3.872814 3.397973 2.143276 1.084549 41 H 8.375445 9.181902 8.802486 7.503436 6.501915 42 H 11.985525 12.999344 12.838455 11.615671 10.475987 43 H 11.062999 12.233713 12.344699 11.284959 10.008412 44 H 7.056236 8.213332 8.498043 7.678733 6.428869 45 H 5.433845 6.516662 6.755910 5.968963 4.766559 46 H 6.427424 7.415583 7.314659 6.174132 4.950730 47 H 6.747740 7.903702 8.086813 7.147373 5.846709 48 H 7.819394 8.923099 8.939243 7.836102 6.557184 26 27 28 29 30 26 C 0.000000 27 C 1.395747 0.000000 28 C 2.409118 1.386807 0.000000 29 C 2.827917 2.431183 1.386933 0.000000 30 C 2.445975 2.789016 2.383660 1.390832 0.000000 31 C 1.396158 2.380957 2.722992 2.394867 1.385380 32 H 5.541405 5.469216 6.244478 7.012795 7.069831 33 H 3.049572 3.537490 3.904428 3.880479 3.429792 34 H 3.193202 3.608172 4.994485 5.877596 5.635069 35 H 2.744649 4.028441 4.983927 5.036707 4.080119 36 H 7.273772 8.324672 9.605934 10.002171 9.153230 37 H 8.400180 9.241942 10.606316 11.222960 10.549389 38 H 10.126886 10.748263 12.135067 12.934409 12.432810 39 H 8.165988 8.252333 9.555611 10.668188 10.609625 40 H 5.878799 6.154507 7.510967 8.502855 8.312051 41 H 2.148039 1.082559 2.148380 3.406436 3.871448 42 H 3.911456 3.406403 2.147730 1.083776 2.164652 43 H 3.412630 3.872544 3.381670 2.164754 1.084090 44 H 2.755026 3.998082 4.932876 4.988098 4.057150 45 H 3.457078 4.466714 5.687935 6.117752 5.426887 46 H 3.344011 3.698290 4.805962 5.518664 5.287635 47 H 4.010106 4.742040 5.673999 6.005226 5.445017 48 H 2.665695 3.191173 3.958613 4.294502 3.913293 31 32 33 34 35 31 C 0.000000 32 H 6.381284 0.000000 33 H 2.976651 4.159513 0.000000 34 H 4.432979 4.949308 4.908210 0.000000 35 H 2.805740 7.122047 4.721146 3.520468 0.000000 36 H 7.788434 8.812363 8.466411 5.306212 5.182156 37 H 9.168300 8.722051 9.403280 5.773871 6.821857 38 H 11.076293 9.483791 11.040552 7.142410 8.947453 39 H 9.443210 7.337903 9.435624 5.011435 8.073460 40 H 7.097656 6.332164 7.450504 2.715514 5.609298 41 H 3.369650 5.125875 4.120549 3.168776 4.516816 42 H 3.389267 7.768980 4.640218 6.931220 6.044755 43 H 2.135965 7.862466 3.943708 6.555859 4.551214 44 H 2.819469 5.162974 2.715641 3.609855 2.565877 45 H 4.109285 4.601594 3.810307 2.499305 3.086305 46 H 4.284842 7.339056 6.180531 2.655514 3.059783 47 H 4.446313 8.557727 6.764554 3.920746 2.517212 48 H 3.106316 7.788100 5.646801 3.741813 2.476244 36 37 38 39 40 36 H 0.000000 37 H 2.229734 0.000000 38 H 4.671518 2.457927 0.000000 39 H 6.322367 4.957447 4.302299 0.000000 40 H 4.794200 4.299007 4.957634 2.474329 0.000000 41 H 8.256410 8.936485 10.240552 7.430116 5.487947 42 H 11.065561 12.306015 14.009644 11.656532 9.532170 43 H 9.640441 11.172682 13.160008 11.559522 9.222076 44 H 5.877834 7.104578 9.047723 8.174125 5.943669 45 H 4.770532 5.601933 7.373717 6.501158 4.383518 46 H 5.850674 6.849937 8.431973 6.415414 4.099437 47 H 5.429366 6.911175 8.817583 7.585073 5.225345 48 H 6.727608 8.089241 9.906355 8.112210 5.734523 41 42 43 44 45 41 H 0.000000 42 H 4.290285 0.000000 43 H 4.955052 2.524408 0.000000 44 H 4.481061 5.985768 4.533024 0.000000 45 H 4.535348 7.173322 6.081476 1.773275 0.000000 46 H 3.529707 6.483619 6.124639 4.746579 4.369864 47 H 4.907040 6.928332 6.030269 4.905530 4.840929 48 H 3.535000 5.200125 4.622345 4.430627 4.739526 46 47 48 46 H 0.000000 47 H 1.773955 0.000000 48 H 1.771256 1.770582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371616 0.0717977 0.0647737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6892486695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.001818 0.000883 -0.000734 Rot= 1.000000 -0.000023 -0.000010 0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3057 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1609 1390. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973193 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007555 0.000031480 0.000010333 2 9 0.000016875 -0.000007659 -0.000010850 3 9 0.000033788 -0.000008830 -0.000019049 4 8 0.000011752 0.000002618 -0.000010064 5 7 0.000007598 0.000078605 -0.000019178 6 7 0.000009610 -0.000026660 0.000025821 7 7 0.000032537 0.000027039 -0.000021993 8 7 -0.000008466 0.000002853 0.000012308 9 7 0.000023691 0.000012746 0.000016400 10 6 -0.000043453 -0.000007672 0.000002190 11 6 -0.000001687 -0.000041851 0.000011510 12 6 -0.000016454 -0.000056560 -0.000009410 13 6 -0.000000985 0.000058641 -0.000030408 14 6 -0.000057644 -0.000049287 -0.000013259 15 6 0.000037955 0.000017651 0.000008003 16 6 0.000022935 -0.000003868 -0.000022221 17 6 -0.000005189 -0.000013137 -0.000027093 18 6 0.000021174 -0.000000462 0.000011266 19 6 -0.000022921 -0.000035687 -0.000017606 20 6 0.000010418 -0.000003624 0.000005750 21 6 -0.000007064 0.000008861 -0.000030528 22 6 0.000038854 -0.000018581 0.000015406 23 6 -0.000010216 0.000024061 0.000004096 24 6 0.000024033 -0.000010455 0.000016172 25 6 -0.000032987 0.000009293 0.000000803 26 6 -0.000011119 -0.000011162 0.000019292 27 6 0.000002242 0.000008271 -0.000003953 28 6 -0.000040728 0.000014622 0.000044391 29 6 0.000001996 -0.000005459 -0.000007213 30 6 0.000001153 0.000000042 -0.000007971 31 6 -0.000015786 0.000003083 0.000037149 32 1 -0.000002941 0.000003061 -0.000001835 33 1 -0.000005320 0.000009380 0.000010460 34 1 0.000005432 -0.000006469 0.000018036 35 1 -0.000003833 -0.000007062 0.000002418 36 1 0.000002338 -0.000007454 -0.000007530 37 1 0.000001577 -0.000003172 -0.000005923 38 1 0.000006757 -0.000001326 -0.000009227 39 1 -0.000008608 0.000002779 0.000007019 40 1 -0.000005199 0.000003471 -0.000001381 41 1 0.000006688 -0.000004689 -0.000003159 42 1 -0.000003174 0.000004598 0.000000923 43 1 0.000001894 0.000001550 -0.000001206 44 1 -0.000000778 0.000006139 0.000002466 45 1 0.000009944 0.000001728 -0.000002126 46 1 -0.000010262 -0.000006922 -0.000006438 47 1 -0.000009842 -0.000002689 -0.000001920 48 1 0.000000969 0.000008164 0.000009331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078605 RMS 0.000019285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046529 RMS 0.000010092 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.38D-07 DEPred=-3.25D-07 R= 7.32D-01 Trust test= 7.32D-01 RLast= 9.71D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00302 0.00384 0.00747 0.00944 Eigenvalues --- 0.01089 0.01204 0.01274 0.01584 0.01606 Eigenvalues --- 0.01718 0.01792 0.01806 0.01921 0.02047 Eigenvalues --- 0.02049 0.02123 0.02133 0.02153 0.02171 Eigenvalues --- 0.02174 0.02174 0.02202 0.02209 0.02217 Eigenvalues --- 0.02229 0.02235 0.02240 0.02253 0.02259 Eigenvalues --- 0.02281 0.02310 0.02420 0.02461 0.02489 Eigenvalues --- 0.02998 0.03787 0.04419 0.04620 0.05017 Eigenvalues --- 0.05457 0.05583 0.05649 0.05758 0.05874 Eigenvalues --- 0.07072 0.08071 0.08200 0.09531 0.12666 Eigenvalues --- 0.15684 0.15821 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16016 0.16151 0.16424 0.16813 Eigenvalues --- 0.18721 0.19066 0.20703 0.22040 0.22093 Eigenvalues --- 0.22396 0.22911 0.23346 0.23519 0.23760 Eigenvalues --- 0.24260 0.24522 0.24716 0.24906 0.24992 Eigenvalues --- 0.24993 0.25029 0.25236 0.25624 0.26047 Eigenvalues --- 0.26386 0.28674 0.29465 0.29641 0.30039 Eigenvalues --- 0.31103 0.33393 0.33949 0.34366 0.34480 Eigenvalues --- 0.34536 0.34641 0.34809 0.34975 0.35245 Eigenvalues --- 0.35395 0.35443 0.35485 0.35530 0.35562 Eigenvalues --- 0.35687 0.35718 0.35947 0.36202 0.37085 Eigenvalues --- 0.38323 0.39382 0.41451 0.41805 0.42271 Eigenvalues --- 0.43096 0.43156 0.44558 0.45178 0.46130 Eigenvalues --- 0.46547 0.46685 0.46818 0.47057 0.47228 Eigenvalues --- 0.47605 0.47996 0.49302 0.50788 0.51364 Eigenvalues --- 0.52667 0.53340 0.53584 0.55653 0.58417 Eigenvalues --- 0.63070 0.64662 1.22247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.20476968D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93021 0.45197 -0.15422 -0.23027 -0.07620 RFO-DIIS coefs: 0.02142 0.03327 0.00414 0.01106 0.00862 Iteration 1 RMS(Cart)= 0.00069134 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29731 0.00000 0.00008 -0.00006 0.00002 3.29734 R2 3.23744 -0.00000 -0.00005 0.00004 -0.00001 3.23743 R3 2.57090 -0.00002 -0.00001 -0.00002 -0.00003 2.57088 R4 2.54233 0.00004 -0.00003 0.00005 0.00003 2.54236 R5 2.65977 0.00002 -0.00004 0.00006 0.00001 2.65978 R6 1.83881 0.00002 -0.00004 0.00005 0.00001 1.83882 R7 2.56788 0.00000 0.00004 -0.00005 -0.00000 2.56788 R8 2.55224 -0.00002 -0.00000 -0.00000 -0.00001 2.55223 R9 2.73114 0.00003 0.00008 -0.00004 0.00004 2.73119 R10 2.50553 -0.00001 0.00000 -0.00001 -0.00001 2.50552 R11 2.56843 0.00001 0.00002 0.00000 0.00002 2.56845 R12 2.49770 0.00001 0.00007 -0.00006 0.00001 2.49771 R13 2.46840 0.00001 0.00001 0.00001 0.00002 2.46842 R14 2.60565 -0.00000 0.00004 -0.00004 0.00000 2.60565 R15 2.20876 0.00002 0.00002 -0.00000 0.00002 2.20878 R16 2.04329 -0.00000 0.00001 -0.00001 -0.00001 2.04328 R17 2.04511 -0.00000 -0.00003 0.00002 -0.00001 2.04510 R18 2.92923 -0.00002 0.00020 -0.00020 -0.00000 2.92922 R19 2.06489 0.00000 -0.00007 0.00005 -0.00002 2.06487 R20 2.06453 -0.00000 -0.00005 0.00003 -0.00001 2.06451 R21 2.95366 0.00003 0.00014 -0.00002 0.00012 2.95378 R22 2.87282 -0.00005 0.00010 -0.00017 -0.00007 2.87275 R23 2.88884 -0.00002 -0.00001 -0.00005 -0.00006 2.88878 R24 2.83471 -0.00002 0.00007 -0.00010 -0.00003 2.83469 R25 2.06802 -0.00000 -0.00007 0.00006 -0.00002 2.06801 R26 2.06441 -0.00001 0.00000 -0.00001 -0.00001 2.06440 R27 2.06442 0.00001 -0.00005 0.00006 0.00000 2.06442 R28 2.06570 -0.00001 0.00003 -0.00004 -0.00001 2.06569 R29 2.59864 0.00000 -0.00000 0.00001 0.00001 2.59865 R30 2.04176 -0.00001 0.00001 -0.00002 -0.00001 2.04175 R31 2.76618 0.00001 -0.00001 0.00004 0.00002 2.76620 R32 2.69201 0.00001 -0.00010 0.00008 -0.00002 2.69200 R33 2.65288 -0.00002 0.00008 -0.00008 0.00000 2.65288 R34 2.65148 -0.00002 0.00013 -0.00013 0.00000 2.65148 R35 2.61430 0.00003 -0.00006 0.00009 0.00003 2.61433 R36 2.05187 -0.00000 -0.00003 0.00002 -0.00002 2.05186 R37 2.65348 -0.00003 0.00010 -0.00011 -0.00001 2.65347 R38 2.05004 -0.00001 0.00001 -0.00002 -0.00002 2.05002 R39 2.65081 -0.00001 0.00006 -0.00006 0.00000 2.65081 R40 2.61727 0.00003 -0.00007 0.00009 0.00002 2.61729 R41 2.05017 -0.00001 0.00002 -0.00004 -0.00002 2.05015 R42 2.04950 -0.00000 -0.00000 0.00000 -0.00000 2.04950 R43 2.63758 -0.00000 0.00003 -0.00002 0.00000 2.63758 R44 2.63836 -0.00001 0.00001 -0.00003 -0.00003 2.63833 R45 2.62069 -0.00002 0.00003 -0.00005 -0.00002 2.62067 R46 2.04574 0.00001 0.00001 0.00001 0.00002 2.04576 R47 2.62092 -0.00000 0.00004 -0.00003 0.00001 2.62094 R48 2.62829 0.00000 -0.00004 0.00003 -0.00001 2.62828 R49 2.04804 0.00000 0.00001 -0.00000 0.00001 2.04804 R50 2.61799 0.00001 0.00001 0.00001 0.00002 2.61801 R51 2.04863 -0.00000 -0.00001 0.00001 -0.00001 2.04863 A1 1.55914 -0.00001 0.00008 -0.00010 -0.00002 1.55912 A2 1.86079 0.00001 -0.00017 0.00023 0.00006 1.86086 A3 1.91418 0.00001 -0.00011 0.00013 0.00003 1.91420 A4 2.10327 -0.00003 0.00001 -0.00012 -0.00011 2.10317 A5 2.26236 0.00002 0.00010 -0.00003 0.00007 2.26243 A6 1.77515 -0.00002 0.00023 -0.00027 -0.00004 1.77510 A7 1.77936 -0.00003 0.00017 -0.00022 -0.00005 1.77932 A8 1.95580 0.00001 -0.00006 0.00007 0.00000 1.95580 A9 2.02348 0.00003 -0.00025 0.00031 0.00005 2.02353 A10 2.11384 -0.00001 0.00012 -0.00014 -0.00002 2.11381 A11 2.14584 -0.00002 0.00014 -0.00017 -0.00003 2.14581 A12 1.93254 0.00001 -0.00004 0.00006 0.00001 1.93256 A13 2.14071 -0.00000 -0.00007 0.00004 -0.00004 2.14067 A14 2.20988 -0.00000 0.00012 -0.00009 0.00002 2.20990 A15 1.95770 -0.00000 0.00002 -0.00006 -0.00004 1.95766 A16 1.90252 -0.00000 0.00015 -0.00012 0.00003 1.90255 A17 1.86114 -0.00001 0.00001 -0.00004 -0.00003 1.86111 A18 1.93052 0.00001 0.00001 0.00004 0.00005 1.93057 A19 1.91627 0.00000 -0.00000 0.00002 0.00002 1.91629 A20 1.89342 0.00000 -0.00019 0.00016 -0.00003 1.89339 A21 1.91640 -0.00001 0.00009 -0.00011 -0.00002 1.91638 A22 1.92782 0.00000 -0.00009 0.00009 0.00001 1.92782 A23 1.86365 -0.00000 -0.00003 0.00002 -0.00001 1.86364 A24 1.91221 0.00001 0.00006 -0.00002 0.00004 1.91224 A25 1.91164 0.00000 -0.00003 -0.00000 -0.00003 1.91161 A26 1.93161 -0.00000 -0.00001 0.00002 0.00001 1.93163 A27 1.93634 -0.00000 -0.00008 0.00004 -0.00003 1.93630 A28 1.93122 -0.00002 -0.00005 -0.00010 -0.00014 1.93107 A29 1.88251 0.00001 0.00004 -0.00001 0.00004 1.88255 A30 1.92251 0.00002 0.00023 -0.00007 0.00016 1.92267 A31 1.90456 -0.00001 -0.00008 0.00007 -0.00001 1.90456 A32 1.88536 0.00000 -0.00007 0.00006 -0.00001 1.88534 A33 1.92260 0.00002 -0.00002 0.00013 0.00011 1.92270 A34 1.93506 -0.00000 -0.00007 0.00002 -0.00004 1.93501 A35 1.93160 -0.00002 0.00005 -0.00013 -0.00008 1.93152 A36 1.89487 -0.00001 0.00002 -0.00001 0.00000 1.89488 A37 1.88979 0.00000 0.00004 -0.00001 0.00003 1.88982 A38 1.88873 0.00001 -0.00002 0.00000 -0.00002 1.88871 A39 1.98618 0.00000 -0.00004 0.00005 0.00001 1.98619 A40 2.13306 -0.00001 0.00001 -0.00004 -0.00003 2.13304 A41 2.16391 0.00001 0.00003 -0.00001 0.00002 2.16393 A42 1.93248 0.00002 -0.00011 0.00014 0.00003 1.93251 A43 2.10362 -0.00001 0.00004 -0.00006 -0.00002 2.10360 A44 2.24694 -0.00001 0.00007 -0.00008 -0.00001 2.24693 A45 1.99115 -0.00002 0.00013 -0.00016 -0.00002 1.99113 A46 2.08880 0.00001 -0.00006 0.00007 0.00001 2.08881 A47 2.20319 0.00001 -0.00007 0.00008 0.00001 2.20320 A48 2.11577 0.00001 -0.00005 0.00007 0.00002 2.11579 A49 2.09743 -0.00000 -0.00004 0.00003 -0.00001 2.09742 A50 2.06998 -0.00001 0.00008 -0.00009 -0.00001 2.06997 A51 2.11173 0.00001 -0.00005 0.00005 0.00001 2.11174 A52 2.09565 -0.00001 0.00008 -0.00009 -0.00000 2.09565 A53 2.07574 0.00000 -0.00004 0.00003 -0.00000 2.07574 A54 2.09312 0.00000 -0.00007 0.00006 -0.00001 2.09311 A55 2.10160 0.00000 -0.00005 0.00005 0.00000 2.10160 A56 2.08845 -0.00000 0.00012 -0.00011 0.00001 2.08847 A57 2.09651 0.00000 -0.00008 0.00006 -0.00001 2.09649 A58 2.09960 0.00000 -0.00007 0.00007 -0.00001 2.09960 A59 2.08707 -0.00001 0.00015 -0.00013 0.00002 2.08709 A60 2.09423 0.00000 -0.00010 0.00008 -0.00002 2.09421 A61 2.08853 -0.00000 0.00012 -0.00011 0.00001 2.08854 A62 2.10043 0.00000 -0.00002 0.00003 0.00001 2.10044 A63 2.11022 0.00001 -0.00002 0.00003 0.00002 2.11024 A64 2.07968 -0.00001 0.00007 -0.00010 -0.00003 2.07965 A65 2.09327 0.00000 -0.00005 0.00006 0.00001 2.09328 A66 2.10348 -0.00001 0.00004 -0.00003 0.00000 2.10348 A67 2.13642 0.00000 0.00002 -0.00003 -0.00001 2.13641 A68 2.04268 0.00001 -0.00005 0.00006 0.00001 2.04268 A69 2.09346 -0.00000 0.00004 -0.00004 0.00000 2.09346 A70 2.08793 0.00001 -0.00003 0.00005 0.00002 2.08795 A71 2.10174 -0.00000 -0.00001 -0.00001 -0.00002 2.10172 A72 2.07121 -0.00001 0.00002 -0.00003 -0.00001 2.07120 A73 2.07489 0.00000 0.00003 -0.00001 0.00002 2.07490 A74 2.13708 0.00001 -0.00005 0.00004 -0.00001 2.13708 A75 2.06320 -0.00000 0.00003 -0.00002 0.00000 2.06320 A76 2.09881 0.00001 -0.00002 0.00003 0.00000 2.09881 A77 2.12118 -0.00000 -0.00001 -0.00000 -0.00001 2.12117 A78 2.08092 0.00000 -0.00001 0.00001 -0.00000 2.08092 A79 2.12091 -0.00000 -0.00000 -0.00001 -0.00001 2.12090 A80 2.08135 0.00000 0.00002 -0.00000 0.00002 2.08137 A81 2.08167 0.00000 -0.00000 -0.00001 -0.00001 2.08166 A82 2.05239 0.00001 -0.00005 0.00006 0.00001 2.05241 A83 2.14903 -0.00001 0.00004 -0.00005 -0.00001 2.14902 A84 3.14011 -0.00000 0.00025 -0.00019 0.00006 3.14017 A85 3.14380 -0.00004 -0.00022 -0.00075 -0.00097 3.14283 D1 -0.00021 -0.00001 -0.00027 0.00009 -0.00018 -0.00038 D2 3.13348 -0.00001 0.00020 -0.00009 0.00011 3.13359 D3 0.00434 0.00001 0.00027 -0.00010 0.00017 0.00451 D4 -3.12049 0.00001 0.00022 -0.00008 0.00014 -3.12035 D5 1.19082 -0.00000 -0.00014 0.00006 -0.00007 1.19075 D6 -0.91994 -0.00000 -0.00021 0.00010 -0.00011 -0.92005 D7 -3.02130 -0.00000 -0.00014 0.00002 -0.00013 -3.02143 D8 0.00958 0.00000 -0.00000 -0.00000 -0.00001 0.00957 D9 3.07117 -0.00000 0.00009 -0.00024 -0.00015 3.07102 D10 -0.01194 0.00000 0.00002 -0.00000 0.00002 -0.01192 D11 3.13983 0.00000 0.00006 0.00005 0.00010 3.13993 D12 -3.06403 0.00001 -0.00008 0.00026 0.00019 -3.06384 D13 0.08774 0.00001 -0.00004 0.00031 0.00027 0.08801 D14 -1.57685 0.00001 -0.00003 0.00012 0.00009 -1.57676 D15 2.56227 0.00000 -0.00015 0.00019 0.00004 2.56231 D16 0.52146 0.00000 -0.00001 0.00008 0.00007 0.52153 D17 1.46689 -0.00000 0.00008 -0.00016 -0.00009 1.46681 D18 -0.67717 -0.00001 -0.00005 -0.00009 -0.00014 -0.67731 D19 -2.71798 -0.00000 0.00009 -0.00020 -0.00011 -2.71809 D20 -0.00460 -0.00000 -0.00002 0.00001 -0.00001 -0.00461 D21 3.12919 0.00000 -0.00002 0.00006 0.00003 3.12922 D22 -0.00218 0.00000 0.00003 -0.00001 0.00002 -0.00216 D23 -3.13582 -0.00000 0.00004 -0.00006 -0.00002 -3.13584 D24 0.00834 -0.00000 -0.00003 0.00000 -0.00002 0.00832 D25 3.13926 -0.00001 -0.00007 -0.00005 -0.00011 3.13915 D26 -0.00401 0.00001 0.00019 -0.00006 0.00013 -0.00388 D27 -3.13754 0.00000 -0.00029 0.00013 -0.00016 -3.13770 D28 0.00754 0.00000 0.00003 -0.00002 0.00001 0.00754 D29 3.13982 -0.00000 -0.00013 0.00009 -0.00003 3.13979 D30 0.95584 -0.00000 0.00039 -0.00004 0.00035 0.95619 D31 3.07598 -0.00000 0.00038 -0.00001 0.00037 3.07635 D32 -1.08538 0.00000 0.00039 -0.00000 0.00039 -1.08499 D33 3.08400 -0.00000 0.00060 -0.00021 0.00039 3.08439 D34 -1.07904 -0.00000 0.00059 -0.00018 0.00041 -1.07863 D35 1.04278 0.00000 0.00060 -0.00017 0.00043 1.04321 D36 -1.11013 0.00000 0.00037 0.00003 0.00040 -1.10974 D37 1.01001 0.00000 0.00036 0.00006 0.00042 1.01043 D38 3.13183 0.00001 0.00037 0.00007 0.00044 3.13227 D39 -1.01285 -0.00001 -0.00002 0.00003 0.00002 -1.01284 D40 1.12655 0.00000 0.00019 -0.00009 0.00010 1.12665 D41 -3.09788 -0.00000 0.00010 -0.00008 0.00002 -3.09786 D42 -3.12611 -0.00000 -0.00011 0.00012 0.00001 -3.12610 D43 -0.98671 0.00001 0.00009 -0.00000 0.00009 -0.98662 D44 1.07204 0.00000 0.00000 0.00001 0.00001 1.07206 D45 1.04731 -0.00001 -0.00011 0.00012 0.00001 1.04732 D46 -3.09647 0.00000 0.00009 0.00000 0.00009 -3.09638 D47 -1.03772 -0.00001 0.00000 0.00001 0.00002 -1.03770 D48 -0.03478 0.00000 -0.00006 0.00001 -0.00005 -0.03483 D49 -3.13760 0.00000 -0.00019 0.00017 -0.00002 -3.13761 D50 2.03937 -0.00001 0.00002 -0.00011 -0.00009 2.03929 D51 -1.06344 -0.00000 -0.00011 0.00006 -0.00006 -1.06350 D52 -2.13371 0.00000 0.00007 -0.00012 -0.00005 -2.13376 D53 1.04666 0.00000 -0.00006 0.00004 -0.00002 1.04664 D54 1.01319 -0.00000 0.00024 0.00016 0.00040 1.01358 D55 3.11103 0.00000 0.00020 0.00025 0.00045 3.11148 D56 -1.07610 -0.00001 0.00016 0.00018 0.00034 -1.07575 D57 -1.13126 0.00001 0.00019 0.00030 0.00049 -1.13076 D58 0.96659 0.00001 0.00015 0.00039 0.00054 0.96713 D59 3.06265 0.00001 0.00012 0.00032 0.00044 3.06308 D60 3.08496 0.00000 0.00019 0.00023 0.00042 3.08537 D61 -1.10039 0.00000 0.00016 0.00031 0.00047 -1.09992 D62 0.99567 -0.00000 0.00012 0.00024 0.00036 0.99604 D63 2.31129 -0.00001 -0.00104 -0.00000 -0.00104 2.31024 D64 -0.83903 -0.00000 -0.00052 -0.00021 -0.00073 -0.83976 D65 -1.82446 -0.00001 -0.00101 -0.00006 -0.00107 -1.82553 D66 1.30841 -0.00000 -0.00049 -0.00027 -0.00076 1.30765 D67 0.25427 -0.00001 -0.00102 0.00003 -0.00100 0.25328 D68 -2.89604 0.00000 -0.00050 -0.00018 -0.00068 -2.89672 D69 -0.00758 -0.00001 -0.00023 0.00009 -0.00014 -0.00772 D70 -3.13915 -0.00001 -0.00006 -0.00003 -0.00010 -3.13925 D71 3.11549 -0.00000 -0.00017 0.00007 -0.00010 3.11539 D72 -0.01607 -0.00000 -0.00000 -0.00006 -0.00006 -0.01614 D73 3.00680 -0.00000 0.00033 -0.00023 0.00010 3.00690 D74 -0.13739 0.00000 0.00029 -0.00017 0.00012 -0.13727 D75 -0.14534 -0.00000 0.00016 -0.00010 0.00006 -0.14527 D76 2.99366 -0.00000 0.00012 -0.00005 0.00007 2.99374 D77 3.13369 0.00000 -0.00001 0.00004 0.00003 3.13372 D78 -0.01941 0.00000 0.00006 -0.00000 0.00005 -0.01935 D79 -0.00535 0.00000 0.00002 -0.00001 0.00001 -0.00533 D80 3.12474 0.00000 0.00009 -0.00005 0.00004 3.12478 D81 -3.13507 -0.00000 0.00001 -0.00003 -0.00002 -3.13509 D82 0.00019 0.00000 -0.00003 0.00000 -0.00002 0.00016 D83 0.00400 -0.00000 -0.00003 0.00002 -0.00001 0.00399 D84 3.13925 0.00000 -0.00006 0.00005 -0.00001 3.13924 D85 0.00275 -0.00000 -0.00001 -0.00000 -0.00002 0.00273 D86 3.13912 -0.00000 0.00004 -0.00004 0.00000 3.13913 D87 -3.12747 -0.00000 -0.00008 0.00004 -0.00004 -3.12751 D88 0.00891 -0.00000 -0.00003 0.00001 -0.00002 0.00889 D89 3.14158 0.00000 0.00004 -0.00002 0.00002 -3.14159 D90 0.00128 0.00000 0.00000 0.00001 0.00001 0.00129 D91 0.00516 0.00000 -0.00002 0.00002 0.00000 0.00516 D92 -3.13514 0.00000 -0.00005 0.00004 -0.00001 -3.13515 D93 3.14028 -0.00000 -0.00004 0.00002 -0.00002 3.14027 D94 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00031 D95 -0.00260 -0.00000 -0.00000 -0.00000 -0.00001 -0.00261 D96 3.14061 -0.00000 0.00003 -0.00002 0.00001 3.14062 D97 -0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00007 D98 -3.13528 0.00000 0.00005 -0.00005 0.00001 -3.13527 D99 3.13989 -0.00000 -0.00002 0.00001 -0.00001 3.13988 D100 0.00469 -0.00000 0.00002 -0.00003 -0.00001 0.00468 D101 -3.10471 0.00000 0.00005 -0.00002 0.00003 -3.10468 D102 0.02619 0.00000 0.00006 0.00002 0.00009 0.02628 D103 0.00012 -0.00000 0.00018 -0.00018 0.00000 0.00013 D104 3.13103 0.00000 0.00019 -0.00013 0.00006 3.13109 D105 -0.02250 -0.00000 0.00015 -0.00021 -0.00006 -0.02256 D106 3.10359 0.00000 -0.00016 0.00013 -0.00002 3.10357 D107 -3.12659 0.00000 0.00002 -0.00005 -0.00003 -3.12662 D108 -0.00050 0.00000 -0.00029 0.00029 0.00001 -0.00049 D109 3.14060 0.00000 -0.00007 0.00009 0.00001 3.14062 D110 0.00059 -0.00000 0.00004 -0.00006 -0.00003 0.00056 D111 0.00978 -0.00000 -0.00008 0.00004 -0.00004 0.00974 D112 -3.13024 -0.00000 0.00003 -0.00011 -0.00008 -3.13032 D113 -3.14093 0.00000 -0.00005 0.00004 -0.00000 -3.14093 D114 -0.00084 -0.00000 0.00004 -0.00008 -0.00004 -0.00088 D115 -0.00092 0.00000 -0.00016 0.00020 0.00004 -0.00088 D116 3.13917 0.00000 -0.00007 0.00007 0.00000 3.13917 D117 0.00053 -0.00000 0.00006 -0.00008 -0.00003 0.00051 D118 3.13990 -0.00000 0.00004 -0.00008 -0.00004 3.13986 D119 -3.13954 0.00000 -0.00003 0.00004 0.00001 -3.13952 D120 -0.00017 -0.00000 -0.00004 0.00004 -0.00000 -0.00017 D121 3.12650 0.00000 -0.00013 0.00017 0.00004 3.12655 D122 0.00017 -0.00000 0.00017 -0.00017 0.00001 0.00017 D123 -0.01291 0.00000 -0.00012 0.00017 0.00006 -0.01286 D124 -3.13925 -0.00000 0.00018 -0.00016 0.00002 -3.13924 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003506 0.000006 NO RMS Displacement 0.000691 0.000004 NO Predicted change in Energy=-9.329882D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938584 8.030530 6.702535 2 9 0 -2.025164 10.800851 2.880373 3 9 0 2.342997 9.522669 -0.078272 4 8 0 1.114301 8.394857 4.410411 5 7 0 1.138614 11.172209 5.045017 6 7 0 2.198270 10.901244 5.851377 7 7 0 2.707563 12.561639 4.379813 8 7 0 -0.473178 7.344520 6.498736 9 7 0 3.684192 4.170731 12.061301 10 6 0 3.101519 11.764557 5.407817 11 6 0 1.467240 12.152768 4.176353 12 6 0 -0.068283 10.381532 5.129100 13 6 0 -0.038646 9.165152 4.168743 14 6 0 -1.325443 8.302560 4.376786 15 6 0 -1.318183 7.080235 3.458784 16 6 0 -1.448314 7.872971 5.808747 17 6 0 -2.169284 7.338897 8.068108 18 6 0 -0.857333 7.037636 7.786944 19 6 0 2.912194 4.661794 11.333941 20 6 0 0.108052 6.433777 8.706797 21 6 0 -0.195036 6.255309 10.065866 22 6 0 0.717469 5.675603 10.929110 23 6 0 1.969457 5.259214 10.448697 24 6 0 2.285190 5.436863 9.093537 25 6 0 1.363196 6.016993 8.238185 26 6 0 0.053340 9.654008 2.732238 27 6 0 1.166439 9.345885 1.948536 28 6 0 1.258347 9.834645 0.653980 29 6 0 0.275414 10.633269 0.088607 30 6 0 -0.839506 10.947805 0.858292 31 6 0 -0.929089 10.457946 2.151087 32 1 0 4.084908 11.822745 5.853548 33 1 0 0.775904 12.532059 3.435142 34 1 0 1.001214 7.992801 5.289279 35 1 0 -2.190938 8.927187 4.135239 36 1 0 -2.718229 7.178964 8.984867 37 1 0 -1.153215 6.583408 10.457267 38 1 0 0.474259 5.544314 11.978135 39 1 0 3.252473 5.116471 8.721109 40 1 0 1.605959 6.148571 7.189377 41 1 0 1.958289 8.733501 2.360743 42 1 0 0.384812 10.997800 -0.926147 43 1 0 -1.638878 11.569039 0.470585 44 1 0 -0.928113 11.020595 4.914054 45 1 0 -0.143943 10.035281 6.162506 46 1 0 -0.429364 6.473506 3.646637 47 1 0 -2.203170 6.462152 3.626747 48 1 0 -1.309078 7.385945 2.409325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808112 0.000000 3 F 8.723585 5.428459 0.000000 4 O 4.670379 4.240998 4.788521 0.000000 5 N 5.407500 3.851373 5.515397 2.849035 0.000000 6 N 5.945816 5.164720 6.089512 3.087612 1.358863 7 N 7.602958 5.267580 5.407658 4.461110 2.198776 8 N 2.567172 5.239030 7.478784 2.825667 4.400270 9 N 9.352838 12.682455 13.334590 9.109539 10.233714 10 C 7.218178 5.796514 5.974830 4.037169 2.082186 11 C 6.541081 3.962844 5.078012 3.781699 1.350581 12 C 4.030079 3.010312 5.802469 2.421136 1.445282 13 C 4.014612 2.877787 4.882333 1.407496 2.486377 14 C 2.843472 2.995050 5.898616 2.441720 3.840962 15 C 3.748423 3.831105 5.646282 2.924175 5.029536 16 C 1.744875 4.180982 7.193924 2.965586 4.261508 17 C 1.713175 6.238468 9.565200 5.027497 5.897079 18 C 2.548213 6.292858 8.847550 4.138884 5.347585 19 C 8.187179 11.555446 12.417355 8.068671 9.223972 20 C 3.981040 7.587434 9.576726 4.828799 6.076465 21 C 4.689399 8.697277 10.955401 6.186777 7.152864 22 C 6.064350 9.928362 11.773051 7.074267 8.063039 23 C 6.767775 10.195404 11.363699 6.857437 8.053171 24 C 6.303318 9.271188 10.040879 5.661482 7.113322 25 C 4.991779 7.941815 9.078173 4.513096 6.068196 26 C 5.229775 2.378524 3.627498 2.351034 2.971817 27 C 6.417311 3.629267 2.350211 2.639697 3.595055 28 C 7.579847 4.083114 1.345358 4.025483 4.591799 29 C 7.800518 3.621423 2.352909 4.938847 5.059799 30 C 6.860889 2.348658 3.610609 4.790872 4.635944 31 C 5.535892 1.360450 4.068333 3.679174 3.627725 32 H 8.026900 6.871464 6.596294 4.759997 3.123711 33 H 6.688575 3.339285 4.884289 4.264048 2.138329 34 H 4.185776 4.779847 5.740338 0.973060 3.191735 35 H 2.820279 2.261148 6.218106 3.359121 4.117491 36 H 2.445968 7.131848 10.641873 6.090347 6.807618 37 H 4.402240 8.715299 11.483046 6.707268 7.456677 38 H 6.757272 10.800350 12.832632 8.112071 8.954479 39 H 7.134113 9.709780 9.882856 5.822518 7.392835 40 H 4.942839 7.307276 8.046521 3.606963 5.482119 41 H 6.582150 4.517948 2.592215 2.242351 3.718130 42 H 8.834390 4.509587 2.594107 5.982167 6.021083 43 H 7.283370 2.558595 4.510455 5.760005 5.366317 44 H 4.022579 2.321135 6.153639 3.364463 2.076415 45 H 3.481477 3.859726 6.737577 2.709982 2.046054 46 H 4.249591 4.675431 5.555028 2.580279 5.147021 47 H 3.530031 4.406026 6.615252 3.918557 5.946733 48 H 4.637072 3.520831 4.908297 3.300759 5.222438 6 7 8 9 10 6 N 0.000000 7 N 2.276356 0.000000 8 N 4.495107 6.467247 0.000000 9 N 9.277442 11.417811 7.635365 0.000000 10 C 1.325864 1.359166 5.788376 10.113089 0.000000 11 C 2.215045 1.321731 5.681368 11.436792 2.082805 12 C 2.434963 3.608271 3.356082 10.035464 3.469595 13 C 3.293791 4.372910 2.988710 10.054663 4.260616 14 C 4.619970 5.865569 2.479287 10.060826 5.713706 15 C 5.717521 6.862997 3.166257 10.367848 6.728698 16 C 4.740235 6.426257 1.306229 8.896271 6.000514 17 C 6.056380 8.041405 2.310787 7.761833 7.378684 18 C 5.292503 7.404839 1.378853 6.864016 6.608823 19 C 8.336602 10.526601 6.483593 1.168836 9.252245 20 C 5.699183 7.939203 2.458214 5.400264 6.947037 21 C 6.713758 8.973633 3.740076 4.834836 7.931993 22 C 7.435285 9.709339 4.881715 3.513964 8.558256 23 C 7.281497 9.523737 5.090890 2.593377 8.307318 24 C 6.354417 8.553364 4.240371 3.516805 7.368219 25 C 5.500009 7.715358 2.856620 4.838587 6.638316 26 C 3.985643 4.267754 4.449434 11.414063 4.572148 27 C 4.326197 4.315929 5.234321 11.635691 4.643397 28 C 5.388323 4.839273 6.584836 12.965015 5.451680 29 C 6.081012 5.296075 7.243343 14.026032 6.128677 30 C 5.844754 5.252359 6.703169 13.852798 6.074285 31 C 4.865082 4.755836 5.366873 12.610463 5.344092 32 H 2.099661 2.148241 6.422376 9.861546 1.081257 33 H 3.243590 2.150485 6.152753 12.360444 3.144677 34 H 3.194985 4.961153 2.014171 8.225988 4.318735 35 H 5.109517 6.104455 3.322897 10.952784 6.138422 36 H 6.917086 8.922944 3.353880 7.713942 8.227540 37 H 7.147753 9.358435 4.087996 5.638656 8.393093 38 H 8.319019 10.581352 5.844844 3.492466 9.421412 39 H 6.542958 8.635642 4.876846 3.498241 7.429518 40 H 4.972824 7.087639 2.496015 5.653896 6.078648 41 H 4.115972 4.392345 4.996427 10.858105 4.447351 42 H 7.016608 5.999499 8.319344 15.038903 6.934517 43 H 6.642482 5.929491 7.452786 14.744990 6.847324 44 H 3.266051 3.984768 4.028860 10.921408 4.127374 45 H 2.516476 4.206134 2.731601 9.156602 3.754061 46 H 5.600910 6.887904 2.982457 9.645242 6.600311 47 H 6.635298 7.866775 3.466954 10.538186 7.708919 48 H 6.042064 6.841348 4.174174 11.332740 6.900476 11 12 13 14 15 11 C 0.000000 12 C 2.530383 0.000000 13 C 3.345684 1.550079 0.000000 14 C 4.760605 2.543335 1.563072 0.000000 15 C 5.831302 3.905223 2.547182 1.528679 0.000000 16 C 5.429718 2.942667 2.519228 1.500052 2.483483 17 C 7.179375 4.723304 4.804152 3.907246 4.694374 18 C 6.678667 4.343775 4.276442 3.667197 4.352834 19 C 10.461054 8.949788 8.962576 8.922709 9.260834 20 C 7.421535 5.330646 5.298667 4.929122 5.476649 21 C 8.498798 6.435328 6.577820 6.150991 6.752444 22 C 9.386989 7.510213 7.645340 7.348968 7.869093 23 C 9.333575 7.660852 7.663332 7.548934 7.936219 24 C 8.363679 6.760574 6.599542 6.595197 6.887337 25 C 7.359147 5.546598 5.332582 5.230964 5.582378 26 C 3.213781 2.507794 1.520193 2.536138 3.005537 27 C 3.596143 3.565542 2.532629 3.632410 3.686105 28 C 4.221901 4.699546 3.805781 4.783570 4.700235 29 C 4.520951 5.058465 4.347587 5.136481 5.149923 30 C 4.216936 4.376671 3.844257 4.428686 4.685061 31 C 3.566023 3.100868 2.556391 3.123543 3.642856 32 H 3.126353 4.455437 5.187010 6.621512 7.577578 33 H 1.082221 2.864771 3.540865 4.815705 5.840218 34 H 4.331410 2.622121 1.926478 2.518318 3.092425 35 H 4.877329 2.758358 2.165666 1.094342 2.151865 36 H 8.085709 5.669709 5.858341 4.943352 5.701532 37 H 8.794001 6.632661 6.888629 6.321186 7.018035 38 H 10.272560 8.402519 8.623233 8.284162 8.840319 39 H 8.564540 7.186851 6.924401 7.069768 7.241501 40 H 6.719222 4.996579 4.574792 4.598201 4.830728 41 H 3.902429 3.806153 2.728175 3.877246 3.830699 42 H 5.342388 6.103368 5.431005 6.189539 6.121694 43 H 4.870464 5.057539 4.692098 5.101621 5.401995 44 H 2.750225 1.092682 2.188449 2.798972 4.218579 45 H 3.320311 1.092493 2.177912 2.754462 4.173877 46 H 6.010967 4.195324 2.769515 2.163680 1.092432 47 H 6.793901 4.709177 3.505015 2.172571 1.092446 48 H 5.792490 4.232055 2.806266 2.170566 1.093118 16 17 18 19 20 16 C 0.000000 17 C 2.430997 0.000000 18 C 2.227175 1.375147 0.000000 19 C 7.736501 6.607115 5.695186 0.000000 20 C 3.590578 2.532474 1.463811 4.231433 0.000000 21 C 4.723410 3.010458 2.498831 3.715129 1.403846 22 C 5.978056 4.391494 3.769395 2.451227 2.425880 23 C 6.327876 5.207827 4.270649 1.424543 2.806892 24 C 5.537465 4.950917 3.760998 2.452198 2.425559 25 C 4.153481 3.775549 2.485171 3.717481 1.403101 26 C 3.859011 6.226661 5.764095 10.348166 6.787358 27 C 4.889544 7.252876 6.596262 10.633635 7.434692 28 C 6.143761 8.540884 7.948493 11.981451 8.816855 29 C 6.581071 8.972284 8.571820 13.002641 9.588376 30 C 5.859374 8.171535 7.955877 12.780001 9.103480 31 C 4.508898 6.802770 6.592917 11.518491 7.761889 32 H 6.798476 8.007752 7.145701 9.093360 7.279931 33 H 5.682275 7.556946 7.196828 11.353230 8.088598 34 H 2.506869 4.266326 3.256512 7.161382 3.861052 35 H 2.112697 4.241531 4.322483 9.800859 5.692239 36 H 3.490282 1.080447 2.217640 6.599693 2.936067 37 H 4.833094 2.703931 2.724792 4.581344 2.162714 38 H 6.868790 5.049471 4.644268 2.671583 3.409825 39 H 6.178798 5.895850 4.631851 2.673838 3.409235 40 H 3.769387 4.054813 2.686137 4.592838 2.151193 41 H 4.922823 7.180237 6.344080 9.899850 6.998894 42 H 7.647464 10.040299 9.651103 14.030053 10.663044 43 H 6.495630 8.711934 8.641386 13.654113 9.861940 44 H 3.313401 5.004344 4.911464 9.818211 6.041311 45 H 2.549925 3.873476 3.483333 8.059658 4.416758 46 H 2.769743 4.829661 4.200422 8.575719 5.088773 47 H 2.705798 4.527198 4.410182 9.423857 5.581170 48 H 3.436954 5.723984 5.407789 10.241529 6.524802 21 22 23 24 25 21 C 0.000000 22 C 1.383442 0.000000 23 C 2.413254 1.404155 0.000000 24 C 2.786898 2.425711 1.402749 0.000000 25 C 2.413566 2.788295 2.414155 1.385010 0.000000 26 C 8.086715 9.135507 9.084572 7.951829 6.727484 27 C 8.791833 9.712016 9.465645 8.220894 7.118982 28 C 10.173867 11.098129 10.834054 9.571887 8.491503 29 C 10.905667 11.928553 11.793291 10.589174 9.429151 30 C 10.354434 11.473520 11.498966 10.390066 9.144814 31 C 8.991369 10.130925 10.211694 9.150982 7.875874 32 H 8.188889 8.653805 8.286765 7.383496 6.841123 33 H 9.181875 10.157459 10.173928 9.199848 8.115431 34 H 5.221655 6.103901 5.918580 4.759600 3.568038 35 H 6.804035 8.073927 8.403728 7.536763 6.159160 36 H 2.896239 4.224238 5.272820 5.299144 4.308798 37 H 1.085795 2.132183 3.391850 3.872590 3.402570 38 H 2.147147 1.084824 2.157796 3.407627 3.873095 39 H 3.871775 3.407953 2.156633 1.084892 2.147912 40 H 3.395463 3.872817 3.397977 2.143293 1.084547 41 H 8.375391 9.181900 8.802602 7.503680 6.502144 42 H 11.985483 12.999368 12.838596 11.615917 10.476195 43 H 11.062994 12.233793 12.344905 11.285265 10.008660 44 H 7.055957 8.213268 8.498335 7.679288 6.429306 45 H 5.433878 6.516851 6.756383 5.969680 4.767237 46 H 6.427210 7.415274 7.314155 6.173504 4.950150 47 H 6.748159 7.904005 8.086834 7.147195 5.846580 48 H 7.819339 8.922942 8.938863 7.835584 6.556728 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.409113 1.386798 0.000000 29 C 2.827907 2.431177 1.386941 0.000000 30 C 2.445968 2.789014 2.383665 1.390826 0.000000 31 C 1.396145 2.380955 2.722996 2.394868 1.385391 32 H 5.540716 5.468218 6.243196 7.011537 7.068802 33 H 3.049483 3.537544 3.904312 3.880101 3.429222 34 H 3.193201 3.608143 4.994447 5.877572 5.635064 35 H 2.744716 4.028518 4.983995 5.036750 4.080153 36 H 7.273432 8.324430 9.605700 10.001879 9.152868 37 H 8.400026 9.241784 10.606159 11.222811 10.549251 38 H 10.126864 10.748205 12.135000 12.934369 12.432804 39 H 8.166411 8.252710 9.555955 10.668554 10.610026 40 H 5.879184 6.154869 7.511285 8.503165 8.312376 41 H 2.148062 1.082568 2.148366 3.406434 3.871455 42 H 3.911449 3.406402 2.147742 1.083779 2.164643 43 H 3.412627 3.872539 3.381666 2.164737 1.084086 44 H 2.755202 3.998262 4.933084 4.988331 4.057383 45 H 3.457026 4.466532 5.687752 6.117655 5.426895 46 H 3.344356 3.698742 4.806414 5.519051 5.287952 47 H 4.009978 4.742001 5.673900 6.005000 5.444722 48 H 2.665439 3.190905 3.958413 4.294353 3.913189 31 32 33 34 35 31 C 0.000000 32 H 6.380522 0.000000 33 H 2.976195 4.159486 0.000000 34 H 4.432973 4.949347 4.908508 0.000000 35 H 2.805770 7.122014 4.720952 3.520613 0.000000 36 H 7.788022 8.812068 8.465462 5.306030 5.182008 37 H 9.168146 8.722547 9.403095 5.773738 6.821891 38 H 11.076282 9.485044 11.040938 7.142378 8.947520 39 H 9.443622 7.340978 9.437467 5.011876 8.073566 40 H 7.097996 6.334499 7.451993 2.716114 5.609358 41 H 3.369661 5.125000 4.120850 3.168747 4.516906 42 H 3.389270 7.767594 4.639800 6.931197 6.044796 43 H 2.135981 7.861449 3.942990 6.555866 4.551247 44 H 2.819674 5.162991 2.715765 3.609797 2.565860 45 H 4.109328 4.601485 3.810319 2.499126 3.086725 46 H 4.285108 7.339173 6.180895 2.655764 3.059807 47 H 4.446034 8.557717 6.764271 3.921094 2.516964 48 H 3.106166 7.787359 5.646409 3.741639 2.476264 36 37 38 39 40 36 H 0.000000 37 H 2.229779 0.000000 38 H 4.671585 2.457931 0.000000 39 H 6.322399 4.957443 4.302295 0.000000 40 H 4.794173 4.298980 4.957628 2.474356 0.000000 41 H 8.256236 8.936334 10.240483 7.430483 5.488325 42 H 11.065287 12.305873 14.009604 11.656889 9.532469 43 H 9.640060 11.172565 13.160029 11.559935 9.222398 44 H 5.876577 7.103978 9.047516 8.174940 5.944346 45 H 4.769824 5.601699 7.373771 6.502060 4.384420 46 H 5.850921 6.849870 8.431714 6.414650 4.098675 47 H 5.430337 6.911810 8.817978 7.584684 5.224954 48 H 6.728024 8.089360 9.906262 8.111528 5.733885 41 42 43 44 45 41 H 0.000000 42 H 4.290283 0.000000 43 H 4.955056 2.524380 0.000000 44 H 4.481241 5.986004 4.533254 0.000000 45 H 4.535131 7.173216 6.081546 1.773245 0.000000 46 H 3.530154 6.484017 6.124923 4.746695 4.370046 47 H 4.907090 6.928101 6.029931 4.905337 4.841254 48 H 3.534679 5.200013 4.622311 4.430518 4.739503 46 47 48 46 H 0.000000 47 H 1.773954 0.000000 48 H 1.771266 1.770567 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371855 0.0717911 0.0647738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7036825309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000479 0.000231 -0.000113 Rot= 1.000000 -0.000004 -0.000004 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1102 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1275 221. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973201 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000001892 0.000011895 0.000004829 2 9 0.000010781 -0.000000450 -0.000006654 3 9 0.000022869 -0.000003802 -0.000014294 4 8 0.000004605 0.000000617 -0.000001465 5 7 -0.000014537 0.000057433 -0.000004442 6 7 0.000017177 -0.000011261 0.000010877 7 7 0.000019377 0.000013454 -0.000005440 8 7 -0.000011320 0.000004454 0.000004030 9 7 -0.000005184 -0.000010285 -0.000002132 10 6 -0.000019182 -0.000003312 0.000002818 11 6 -0.000005225 -0.000039574 0.000010498 12 6 -0.000006214 -0.000049883 -0.000015851 13 6 -0.000010216 0.000051990 -0.000020590 14 6 -0.000018979 -0.000030077 -0.000000621 15 6 0.000024139 0.000011510 0.000011501 16 6 0.000019399 -0.000004870 -0.000012447 17 6 -0.000002888 -0.000005705 -0.000015630 18 6 0.000013094 -0.000005188 0.000007079 19 6 0.000026400 0.000013225 0.000010535 20 6 0.000010294 -0.000004766 0.000004627 21 6 0.000002452 0.000005889 -0.000025489 22 6 0.000026350 -0.000013959 -0.000004347 23 6 -0.000021429 -0.000001797 -0.000002246 24 6 0.000004329 -0.000005941 0.000012465 25 6 -0.000025800 0.000008936 0.000003904 26 6 -0.000004701 -0.000014923 0.000006786 27 6 0.000007181 0.000001662 -0.000001760 28 6 -0.000038363 0.000012334 0.000033242 29 6 0.000012838 -0.000004101 -0.000010037 30 6 0.000000198 -0.000002508 0.000000742 31 6 -0.000016603 0.000004285 0.000020651 32 1 0.000000916 0.000004705 0.000000591 33 1 -0.000004656 0.000010476 0.000003402 34 1 0.000000605 -0.000005717 0.000006859 35 1 -0.000002834 -0.000001201 -0.000000366 36 1 0.000001664 -0.000005210 -0.000001704 37 1 -0.000003012 0.000000345 -0.000002957 38 1 0.000005275 -0.000002957 -0.000003938 39 1 -0.000003475 0.000000390 0.000004954 40 1 -0.000002840 0.000003696 -0.000003514 41 1 0.000002085 0.000001595 -0.000003039 42 1 -0.000003034 0.000003329 0.000002349 43 1 -0.000001269 0.000001596 -0.000001157 44 1 -0.000005796 0.000010454 -0.000004274 45 1 0.000008604 -0.000002360 0.000003425 46 1 -0.000006069 -0.000002968 -0.000004709 47 1 -0.000007601 -0.000005901 -0.000001476 48 1 0.000002487 0.000004447 0.000004414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057433 RMS 0.000013578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028084 RMS 0.000006433 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -8.19D-08 DEPred=-9.33D-08 R= 8.78D-01 Trust test= 8.78D-01 RLast= 3.10D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00292 0.00367 0.00719 0.00946 Eigenvalues --- 0.01054 0.01195 0.01277 0.01518 0.01621 Eigenvalues --- 0.01728 0.01804 0.01878 0.02044 0.02048 Eigenvalues --- 0.02121 0.02126 0.02134 0.02150 0.02173 Eigenvalues --- 0.02174 0.02200 0.02207 0.02210 0.02217 Eigenvalues --- 0.02231 0.02236 0.02244 0.02257 0.02259 Eigenvalues --- 0.02309 0.02404 0.02410 0.02486 0.02649 Eigenvalues --- 0.03178 0.04363 0.04596 0.04995 0.05203 Eigenvalues --- 0.05479 0.05581 0.05661 0.05809 0.06020 Eigenvalues --- 0.07095 0.08215 0.08370 0.09498 0.12664 Eigenvalues --- 0.15266 0.15754 0.15972 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16011 0.16017 0.16136 0.16345 0.16802 Eigenvalues --- 0.18755 0.18946 0.20559 0.22038 0.22366 Eigenvalues --- 0.22462 0.22994 0.23362 0.23490 0.23683 Eigenvalues --- 0.24361 0.24529 0.24749 0.24940 0.24989 Eigenvalues --- 0.24996 0.25051 0.25255 0.25889 0.26093 Eigenvalues --- 0.26323 0.28713 0.29396 0.29644 0.30017 Eigenvalues --- 0.31336 0.32793 0.33694 0.34381 0.34483 Eigenvalues --- 0.34526 0.34581 0.34803 0.34982 0.35261 Eigenvalues --- 0.35391 0.35425 0.35453 0.35502 0.35537 Eigenvalues --- 0.35673 0.35753 0.35952 0.36122 0.36788 Eigenvalues --- 0.38027 0.39363 0.41466 0.41982 0.42272 Eigenvalues --- 0.43076 0.43201 0.44590 0.45180 0.46420 Eigenvalues --- 0.46551 0.46677 0.46882 0.46984 0.47255 Eigenvalues --- 0.47613 0.48021 0.49337 0.50279 0.51584 Eigenvalues --- 0.52399 0.53202 0.53628 0.55426 0.58558 Eigenvalues --- 0.63185 0.65203 1.22438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.23129313D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49539 -0.21134 -0.14877 -0.14608 -0.11755 RFO-DIIS coefs: 0.11913 0.05188 -0.03420 -0.00845 0.00000 Iteration 1 RMS(Cart)= 0.00067979 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29734 0.00000 0.00003 -0.00001 0.00002 3.29735 R2 3.23743 -0.00000 -0.00002 0.00000 -0.00001 3.23742 R3 2.57088 -0.00001 -0.00002 -0.00001 -0.00003 2.57084 R4 2.54236 0.00003 0.00001 0.00004 0.00005 2.54241 R5 2.65978 0.00001 0.00002 -0.00000 0.00001 2.65980 R6 1.83882 0.00001 -0.00001 0.00002 0.00001 1.83883 R7 2.56788 0.00002 -0.00006 0.00008 0.00002 2.56790 R8 2.55223 -0.00002 0.00003 -0.00006 -0.00003 2.55220 R9 2.73119 0.00002 0.00004 0.00003 0.00006 2.73125 R10 2.50552 -0.00000 -0.00001 0.00000 -0.00001 2.50551 R11 2.56845 0.00000 0.00003 -0.00002 0.00001 2.56847 R12 2.49771 0.00001 -0.00005 0.00008 0.00003 2.49774 R13 2.46842 -0.00000 0.00002 -0.00001 0.00001 2.46843 R14 2.60565 -0.00000 -0.00001 0.00001 -0.00000 2.60565 R15 2.20878 -0.00000 0.00002 -0.00001 0.00001 2.20879 R16 2.04328 0.00000 -0.00003 0.00003 0.00000 2.04328 R17 2.04510 0.00000 -0.00002 0.00002 -0.00000 2.04510 R18 2.92922 -0.00002 0.00002 -0.00005 -0.00003 2.92919 R19 2.06487 0.00001 -0.00003 0.00003 0.00000 2.06487 R20 2.06451 0.00000 -0.00001 0.00001 -0.00000 2.06451 R21 2.95378 0.00001 0.00005 0.00006 0.00011 2.95389 R22 2.87275 -0.00002 -0.00002 -0.00007 -0.00009 2.87266 R23 2.88878 -0.00001 -0.00005 -0.00002 -0.00007 2.88871 R24 2.83469 -0.00001 -0.00009 0.00005 -0.00005 2.83464 R25 2.06801 0.00000 -0.00003 0.00002 -0.00001 2.06800 R26 2.06440 -0.00000 -0.00000 -0.00001 -0.00002 2.06438 R27 2.06442 0.00001 -0.00001 0.00003 0.00002 2.06444 R28 2.06569 -0.00000 -0.00001 -0.00000 -0.00001 2.06568 R29 2.59865 0.00000 0.00003 -0.00002 0.00001 2.59866 R30 2.04175 -0.00000 -0.00001 0.00000 -0.00001 2.04174 R31 2.76620 -0.00000 0.00003 -0.00002 0.00001 2.76621 R32 2.69200 0.00002 -0.00004 0.00005 0.00001 2.69200 R33 2.65288 -0.00002 0.00002 -0.00004 -0.00002 2.65286 R34 2.65148 -0.00003 0.00003 -0.00005 -0.00003 2.65145 R35 2.61433 0.00002 0.00002 0.00002 0.00004 2.61437 R36 2.05186 0.00000 -0.00003 0.00002 -0.00001 2.05185 R37 2.65347 -0.00002 0.00001 -0.00004 -0.00003 2.65344 R38 2.05002 -0.00000 -0.00002 -0.00000 -0.00002 2.05000 R39 2.65081 -0.00001 0.00001 -0.00002 -0.00001 2.65080 R40 2.61729 0.00002 0.00001 0.00002 0.00003 2.61732 R41 2.05015 -0.00001 -0.00001 -0.00001 -0.00002 2.05013 R42 2.04950 0.00000 -0.00001 0.00001 0.00000 2.04950 R43 2.63758 -0.00000 0.00001 -0.00001 0.00000 2.63759 R44 2.63833 -0.00000 -0.00002 0.00001 -0.00002 2.63831 R45 2.62067 -0.00001 -0.00001 -0.00002 -0.00003 2.62064 R46 2.04576 0.00000 0.00002 -0.00000 0.00001 2.04577 R47 2.62094 -0.00001 0.00002 -0.00002 0.00000 2.62094 R48 2.62828 0.00000 -0.00002 0.00002 -0.00001 2.62827 R49 2.04804 -0.00000 0.00001 -0.00001 0.00000 2.04805 R50 2.61801 0.00001 0.00002 0.00000 0.00002 2.61803 R51 2.04863 0.00000 -0.00001 0.00001 -0.00000 2.04862 A1 1.55912 -0.00000 -0.00006 0.00003 -0.00002 1.55910 A2 1.86086 0.00000 0.00013 -0.00006 0.00006 1.86092 A3 1.91420 -0.00000 0.00011 -0.00011 -0.00000 1.91420 A4 2.10317 -0.00001 -0.00016 0.00007 -0.00009 2.10307 A5 2.26243 0.00001 0.00005 0.00002 0.00007 2.26250 A6 1.77510 -0.00000 -0.00018 0.00017 -0.00001 1.77509 A7 1.77932 -0.00001 -0.00014 0.00010 -0.00003 1.77928 A8 1.95580 0.00001 -0.00005 0.00006 0.00001 1.95580 A9 2.02353 0.00001 0.00020 -0.00018 0.00002 2.02355 A10 2.11381 -0.00000 -0.00011 0.00012 0.00000 2.11382 A11 2.14581 -0.00001 -0.00009 0.00006 -0.00003 2.14579 A12 1.93256 0.00001 0.00001 0.00001 0.00002 1.93258 A13 2.14067 0.00000 -0.00003 -0.00000 -0.00003 2.14064 A14 2.20990 -0.00001 0.00001 -0.00001 0.00001 2.20991 A15 1.95766 0.00001 -0.00001 0.00001 -0.00000 1.95766 A16 1.90255 -0.00001 0.00006 -0.00005 0.00001 1.90256 A17 1.86111 -0.00001 -0.00001 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0.00057 -1.09935 D62 0.99604 -0.00000 0.00032 0.00015 0.00046 0.99650 D63 2.31024 -0.00000 -0.00120 -0.00009 -0.00129 2.30895 D64 -0.83976 -0.00000 -0.00048 -0.00040 -0.00089 -0.84064 D65 -1.82553 -0.00001 -0.00143 0.00007 -0.00136 -1.82689 D66 1.30765 -0.00000 -0.00071 -0.00024 -0.00095 1.30670 D67 0.25328 -0.00000 -0.00119 -0.00005 -0.00124 0.25204 D68 -2.89672 0.00000 -0.00048 -0.00036 -0.00083 -2.89756 D69 -0.00772 -0.00000 -0.00011 -0.00009 -0.00020 -0.00793 D70 -3.13925 -0.00000 -0.00012 -0.00003 -0.00015 -3.13940 D71 3.11539 -0.00000 -0.00007 -0.00004 -0.00011 3.11528 D72 -0.01614 -0.00000 -0.00008 0.00003 -0.00006 -0.01619 D73 3.00690 -0.00000 0.00026 -0.00016 0.00010 3.00700 D74 -0.13727 -0.00000 0.00030 -0.00019 0.00010 -0.13717 D75 -0.14527 -0.00000 0.00027 -0.00023 0.00004 -0.14523 D76 2.99374 -0.00000 0.00031 -0.00026 0.00005 2.99378 D77 3.13372 -0.00000 0.00004 -0.00003 0.00002 3.13374 D78 -0.01935 -0.00000 0.00008 -0.00005 0.00004 -0.01931 D79 -0.00533 -0.00000 0.00001 0.00001 0.00001 -0.00532 D80 3.12478 -0.00000 0.00005 -0.00001 0.00003 3.12482 D81 -3.13509 0.00000 -0.00004 0.00003 -0.00001 -3.13510 D82 0.00016 0.00000 -0.00004 0.00003 -0.00001 0.00016 D83 0.00399 0.00000 -0.00000 -0.00000 -0.00000 0.00398 D84 3.13924 0.00000 0.00000 -0.00000 0.00000 3.13924 D85 0.00273 0.00000 -0.00000 0.00001 0.00001 0.00274 D86 3.13913 -0.00000 0.00001 -0.00002 -0.00001 3.13912 D87 -3.12751 0.00000 -0.00004 0.00003 -0.00002 -3.12753 D88 0.00889 -0.00000 -0.00003 -0.00000 -0.00003 0.00886 D89 -3.14159 -0.00000 -0.00001 -0.00004 -0.00005 3.14155 D90 0.00129 -0.00000 -0.00000 -0.00002 -0.00003 0.00126 D91 0.00516 -0.00000 -0.00002 -0.00001 -0.00004 0.00513 D92 -3.13515 0.00000 -0.00002 0.00000 -0.00001 -3.13517 D93 3.14027 0.00000 0.00001 0.00004 0.00005 3.14032 D94 0.00031 0.00000 0.00001 0.00003 0.00004 0.00035 D95 -0.00261 0.00000 0.00001 0.00003 0.00003 -0.00258 D96 3.14062 0.00000 0.00001 0.00001 0.00002 3.14064 D97 -0.00007 -0.00000 -0.00000 -0.00001 -0.00002 -0.00008 D98 -3.13527 -0.00000 -0.00001 -0.00001 -0.00002 -3.13530 D99 3.13988 -0.00000 -0.00001 -0.00000 -0.00001 3.13988 D100 0.00468 -0.00000 -0.00001 -0.00000 -0.00001 0.00467 D101 -3.10468 0.00000 0.00007 -0.00003 0.00004 -3.10464 D102 0.02628 0.00000 0.00012 -0.00004 0.00009 0.02637 D103 0.00013 -0.00000 0.00001 -0.00004 -0.00003 0.00010 D104 3.13109 -0.00000 0.00007 -0.00005 0.00002 3.13111 D105 -0.02256 0.00000 0.00002 -0.00004 -0.00002 -0.02258 D106 3.10357 -0.00000 -0.00007 0.00006 -0.00002 3.10355 D107 -3.12662 0.00000 0.00008 -0.00003 0.00005 -3.12657 D108 -0.00049 0.00000 -0.00002 0.00007 0.00005 -0.00044 D109 3.14062 0.00000 0.00003 -0.00002 0.00001 3.14062 D110 0.00056 -0.00000 -0.00002 -0.00000 -0.00002 0.00054 D111 0.00974 -0.00000 -0.00003 -0.00001 -0.00004 0.00970 D112 -3.13032 -0.00000 -0.00008 0.00001 -0.00007 -3.13039 D113 -3.14093 0.00000 -0.00001 0.00004 0.00002 -3.14091 D114 -0.00088 -0.00000 -0.00006 0.00003 -0.00003 -0.00092 D115 -0.00088 0.00000 0.00004 0.00001 0.00005 -0.00083 D116 3.13917 -0.00000 -0.00001 0.00000 -0.00001 3.13917 D117 0.00051 -0.00000 -0.00004 0.00001 -0.00003 0.00048 D118 3.13986 -0.00000 -0.00007 0.00001 -0.00006 3.13980 D119 -3.13952 0.00000 0.00000 0.00003 0.00003 -3.13949 D120 -0.00017 -0.00000 -0.00003 0.00002 -0.00001 -0.00017 D121 3.12655 -0.00000 -0.00006 0.00003 -0.00002 3.12652 D122 0.00017 -0.00000 0.00003 -0.00006 -0.00003 0.00015 D123 -0.01286 -0.00000 -0.00003 0.00004 0.00001 -0.01285 D124 -3.13924 -0.00000 0.00006 -0.00005 0.00001 -3.13923 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003401 0.000006 NO RMS Displacement 0.000680 0.000004 NO Predicted change in Energy=-5.472672D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937990 8.032067 6.702967 2 9 0 -2.025361 10.800510 2.880086 3 9 0 2.343414 9.522983 -0.077948 4 8 0 1.114364 8.395194 4.410553 5 7 0 1.138034 11.172569 5.045000 6 7 0 2.197748 10.901592 5.851300 7 7 0 2.706935 12.562057 4.379745 8 7 0 -0.473122 7.344216 6.498641 9 7 0 3.683743 4.169290 12.060985 10 6 0 3.100930 11.764972 5.407743 11 6 0 1.466609 12.153124 4.176333 12 6 0 -0.068713 10.381599 5.129024 13 6 0 -0.038732 9.165222 4.168704 14 6 0 -1.325351 8.302240 4.376680 15 6 0 -1.317519 7.079824 3.458869 16 6 0 -1.448134 7.873016 5.808733 17 6 0 -2.168806 7.340140 8.068447 18 6 0 -0.857102 7.037991 7.787056 19 6 0 2.912011 4.660967 11.333746 20 6 0 0.108153 6.433806 8.706840 21 6 0 -0.194674 6.255852 10.066024 22 6 0 0.717740 5.675843 10.929195 23 6 0 1.969359 5.258639 10.448575 24 6 0 2.284830 5.435741 9.093288 25 6 0 1.362927 6.016186 8.238024 26 6 0 0.053322 9.653996 2.732227 27 6 0 1.166592 9.346059 1.948692 28 6 0 1.258579 9.834793 0.654147 29 6 0 0.275565 10.633192 0.088594 30 6 0 -0.839503 10.947566 0.858125 31 6 0 -0.929165 10.457750 2.150944 32 1 0 4.084340 11.823187 5.853425 33 1 0 0.775177 12.532468 3.435240 34 1 0 1.001288 7.993082 5.289405 35 1 0 -2.191012 8.926544 4.134924 36 1 0 -2.717627 7.180763 8.985372 37 1 0 -1.152574 6.584572 10.457577 38 1 0 0.474736 5.544964 11.978309 39 1 0 3.251823 5.114699 8.720700 40 1 0 1.605460 6.147376 7.189114 41 1 0 1.958503 8.733803 2.360986 42 1 0 0.385027 10.997721 -0.926154 43 1 0 -1.638910 11.568668 0.470283 44 1 0 -0.928692 11.020471 4.913994 45 1 0 -0.144256 10.035345 6.162435 46 1 0 -0.428830 6.473072 3.647208 47 1 0 -2.202624 6.461778 3.626392 48 1 0 -1.307875 7.385499 2.409410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807452 0.000000 3 F 8.723352 5.428465 0.000000 4 O 4.669968 4.240961 4.788435 0.000000 5 N 5.406069 3.851279 5.515312 2.849017 0.000000 6 N 5.944352 5.164589 6.089151 3.087314 1.358875 7 N 7.601536 5.267509 5.407323 4.460939 2.198793 8 N 2.567189 5.239213 7.478730 2.825735 4.400589 9 N 9.352900 12.682896 13.334623 9.109834 10.234773 10 C 7.216699 5.796386 5.974374 4.036860 2.082182 11 C 6.539685 3.962786 5.077926 3.781663 1.350567 12 C 4.028691 3.010263 5.802425 2.421091 1.445314 13 C 4.014004 2.877742 4.882280 1.407503 2.486386 14 C 2.843450 2.995190 5.898623 2.441720 3.841056 15 C 3.749249 3.831388 5.646284 2.924030 5.029524 16 C 1.744885 4.180955 7.193833 2.965463 4.261291 17 C 1.713167 6.238095 9.564971 5.027180 5.896095 18 C 2.548241 6.292832 8.847416 4.138775 5.347353 19 C 8.187242 11.555778 12.417296 8.068865 9.224765 20 C 3.981072 7.587559 9.576633 4.828829 6.076645 21 C 4.689443 8.697301 10.955191 6.186657 7.152685 22 C 6.064417 9.928493 11.772870 7.074240 8.063150 23 C 6.767833 10.195693 11.363637 6.857603 8.053838 24 C 6.303363 9.271589 10.040943 5.661833 7.114420 25 C 4.991800 7.942150 9.078235 4.513424 6.069124 26 C 5.229281 2.378504 3.627501 2.350994 2.971798 27 C 6.416955 3.629255 2.350208 2.639627 3.595008 28 C 7.579528 4.083096 1.345383 4.025398 4.591706 29 C 7.800174 3.621420 2.352934 4.938780 5.059717 30 C 6.860464 2.348661 3.610627 4.790819 4.635861 31 C 5.535362 1.360432 4.068356 3.679128 3.627649 32 H 8.025424 6.871321 6.595676 4.759598 3.123711 33 H 6.687246 3.339295 4.884553 4.264191 2.138297 34 H 4.185402 4.779861 5.740241 0.973068 3.191798 35 H 2.820091 2.261373 6.218122 3.359139 4.117695 36 H 2.445946 7.131362 10.641611 6.089989 6.806407 37 H 4.402277 8.715174 11.482746 6.707001 7.456044 38 H 6.757337 10.800413 12.832378 8.111958 8.954367 39 H 7.134148 9.710299 9.883035 5.823036 7.394368 40 H 4.942807 7.307683 8.046706 3.607528 5.483455 41 H 6.581860 4.517955 2.592173 2.242309 3.718156 42 H 8.834085 4.509582 2.594145 5.982101 6.020986 43 H 7.282961 2.558625 4.510464 5.759964 5.366223 44 H 4.020978 2.321174 6.153749 3.364463 2.076452 45 H 3.479978 3.859773 6.737462 2.709855 2.046022 46 H 4.250178 4.675907 5.555545 2.580445 5.147248 47 H 3.531555 4.406017 6.615102 3.918599 5.946764 48 H 4.637882 3.521167 4.907922 3.300196 5.222136 6 7 8 9 10 6 N 0.000000 7 N 2.276376 0.000000 8 N 4.495278 6.467483 0.000000 9 N 9.278591 11.419025 7.635401 0.000000 10 C 1.325860 1.359174 5.788522 10.114331 0.000000 11 C 2.215041 1.321745 5.681660 11.437876 2.082795 12 C 2.434938 3.608328 3.356351 10.036224 3.469588 13 C 3.293623 4.372838 2.988873 10.055061 4.260445 14 C 4.619888 5.865610 2.479278 10.060856 5.713630 15 C 5.717232 6.862879 3.165931 10.367267 6.728403 16 C 4.739888 6.426018 1.306235 8.896313 6.000175 17 C 6.055285 8.040384 2.310769 7.761892 7.377574 18 C 5.292134 7.404555 1.378851 6.864050 6.608442 19 C 8.337433 10.527459 6.483610 1.168842 9.253113 20 C 5.699266 7.939325 2.458226 5.400292 6.947092 21 C 6.713456 8.973368 3.740093 4.834844 7.931646 22 C 7.435314 9.709383 4.881745 3.513947 8.558243 23 C 7.282172 9.524423 5.090907 2.593386 8.307998 24 C 6.355596 8.554533 4.240374 3.516828 7.369425 25 C 5.500961 7.716288 2.856606 4.838619 6.639254 26 C 3.985433 4.267645 4.449505 11.414362 4.571927 27 C 4.325889 4.315706 5.234317 11.635869 4.643042 28 C 5.387995 4.838985 6.584821 12.965156 5.451286 29 C 6.080757 5.295853 7.243382 14.026255 6.128373 30 C 5.844554 5.252201 6.703267 13.853117 6.074059 31 C 4.864896 4.755721 5.366985 12.610811 5.343897 32 H 2.099659 2.148233 6.422456 9.862881 1.081257 33 H 3.243579 2.150500 6.153099 12.361471 3.144668 34 H 3.194789 4.961073 2.014240 8.226253 4.318525 35 H 5.109597 6.104652 3.322960 10.952929 6.138517 36 H 6.915772 8.921659 3.353857 7.714006 8.226178 37 H 7.146965 9.357680 4.088018 5.638658 8.392238 38 H 8.318803 10.581138 5.844870 3.492426 9.421133 39 H 6.544668 8.637357 4.876835 3.498264 7.431326 40 H 4.974246 7.089000 2.495933 5.653955 6.080057 41 H 4.115682 4.392160 4.996392 10.858232 4.447005 42 H 7.016344 5.999247 8.319381 15.039108 6.934194 43 H 6.642310 5.929340 7.452929 14.745365 6.847125 44 H 3.266083 3.984933 4.029081 10.922120 4.127459 45 H 2.516381 4.206132 2.731915 9.157350 3.753985 46 H 5.600780 6.888060 2.981866 9.644288 6.600220 47 H 6.635167 7.866684 3.466942 10.537892 7.708746 48 H 6.041433 6.840882 4.173766 11.331952 6.899807 11 12 13 14 15 11 C 0.000000 12 C 2.530441 0.000000 13 C 3.345693 1.550061 0.000000 14 C 4.760723 2.543403 1.563132 0.000000 15 C 5.831337 3.905208 2.547164 1.528639 0.000000 16 C 5.429528 2.942413 2.519108 1.500028 2.483561 17 C 7.178412 4.722401 4.803763 3.907198 4.694749 18 C 6.678438 4.343548 4.276368 3.667185 4.352808 19 C 10.461843 8.950359 8.962869 8.922716 9.260317 20 C 7.421691 5.330772 5.298763 4.929124 5.476411 21 C 8.498596 6.435187 6.577777 6.150997 6.752349 22 C 9.387071 7.510301 7.645407 7.348988 7.868876 23 C 9.334222 7.661338 7.663590 7.548942 7.935760 24 C 8.364757 6.761366 6.599962 6.595196 6.886697 25 C 7.360033 5.547279 5.332958 5.230952 5.581795 26 C 3.213793 2.507775 1.520145 2.536180 3.005590 27 C 3.596111 3.565507 2.532580 3.632419 3.686090 28 C 4.221816 4.699492 3.805712 4.783583 4.700276 29 C 4.520884 5.058435 4.347529 5.136531 5.150057 30 C 4.216875 4.376645 3.844206 4.428773 4.685274 31 C 3.565982 3.100829 2.556336 3.123634 3.643058 32 H 3.126341 4.455421 5.186789 6.621374 7.577167 33 H 1.082219 2.864837 3.541011 4.815948 5.840484 34 H 4.331443 2.622144 1.926532 2.518311 3.092210 35 H 4.877573 2.758546 2.165738 1.094336 2.151840 36 H 8.084495 5.668644 5.857888 4.943297 5.701994 37 H 8.793344 6.632167 6.888419 6.321197 7.018147 38 H 10.272410 8.402445 8.623216 8.284180 8.840183 39 H 8.566078 7.187930 6.924967 7.069756 7.240682 40 H 6.720501 4.997546 4.575329 4.598138 4.829906 41 H 3.902461 3.806163 2.728170 3.877237 3.830576 42 H 5.342299 6.103333 5.430949 6.189594 6.121847 43 H 4.870384 5.057521 4.692061 5.101746 5.402283 44 H 2.750365 1.092684 2.188477 2.799076 4.218681 45 H 3.320312 1.092491 2.177892 2.754552 4.173837 46 H 6.011294 4.195480 2.769803 2.163732 1.092423 47 H 6.793904 4.709191 3.505017 2.172519 1.092455 48 H 5.792238 4.231836 2.805931 2.170454 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.430974 0.000000 18 C 2.227184 1.375152 0.000000 19 C 7.736530 6.607182 5.695214 0.000000 20 C 3.590597 2.532495 1.463817 4.231455 0.000000 21 C 4.723443 3.010514 2.498849 3.715141 1.403835 22 C 5.978102 4.391572 3.769431 2.451216 2.425894 23 C 6.327904 5.207885 4.270675 1.424546 2.806910 24 C 5.537475 4.950950 3.761008 2.452200 2.425571 25 C 4.153473 3.775546 2.485153 3.717496 1.403087 26 C 3.858905 6.226318 5.763997 10.348361 6.787388 27 C 4.889434 7.252586 6.596137 10.633711 7.434654 28 C 6.143665 8.540615 7.948371 11.981491 8.816805 29 C 6.581010 8.972023 8.571740 13.002759 9.588380 30 C 5.859335 8.171249 7.955827 12.780212 9.103539 31 C 4.508835 6.802429 6.592853 11.518732 7.761954 32 H 6.798096 8.006614 7.145270 9.094266 7.279936 33 H 5.682171 7.556051 7.196660 11.353985 8.088780 34 H 2.506748 4.266017 3.256390 7.161558 3.861075 35 H 2.112682 4.241436 4.322502 9.800971 5.692304 36 H 3.490253 1.080443 2.217634 6.599777 2.936079 37 H 4.833135 2.703988 2.724807 4.581352 2.162693 38 H 6.868837 5.049553 4.644300 2.671559 3.409829 39 H 6.178792 5.895867 4.631848 2.673827 3.409237 40 H 3.769313 4.054750 2.686065 4.592871 2.151154 41 H 4.922711 7.179978 6.343946 9.899878 6.998832 42 H 7.647416 10.040061 9.651031 14.030155 10.663047 43 H 6.495636 8.711678 8.641379 13.654378 9.862044 44 H 3.313133 5.003328 4.911187 9.818732 6.041376 45 H 2.549680 3.872443 3.483056 8.060221 4.416876 46 H 2.769660 4.829770 4.200107 8.574836 5.088199 47 H 2.706189 4.528192 4.410621 9.423678 5.581346 48 H 3.436966 5.724330 5.407683 10.240814 6.524452 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413259 1.404138 0.000000 24 C 2.786887 2.425691 1.402745 0.000000 25 C 2.413534 2.788279 2.414162 1.385026 0.000000 26 C 8.086623 9.135504 9.084734 7.952132 6.727743 27 C 8.791673 9.711920 9.465699 8.221088 7.119150 28 C 10.173701 11.098016 10.834077 9.572040 8.491633 29 C 10.905565 11.928514 11.793387 10.589388 9.429332 30 C 10.354391 11.473557 11.499146 10.390360 9.145060 31 C 8.991325 10.130973 10.211900 9.151310 7.876149 32 H 8.188479 8.653743 8.287452 7.384742 6.842051 33 H 9.181711 10.157556 10.174553 9.200874 8.116287 34 H 5.221531 6.103870 5.918732 4.759937 3.568369 35 H 6.804110 8.074033 8.403834 7.536859 6.159229 36 H 2.896302 4.224332 5.272890 5.299182 4.308793 37 H 1.085791 2.132203 3.391850 3.872576 3.402532 38 H 2.147162 1.084814 2.157769 3.407598 3.873070 39 H 3.871753 3.407918 2.156614 1.084880 2.147926 40 H 3.395418 3.872802 3.397995 2.143326 1.084548 41 H 8.375203 9.181765 8.802612 7.503838 6.502286 42 H 11.985382 12.999322 12.838678 11.616114 10.476361 43 H 11.063005 12.233888 12.345137 11.285599 10.008940 44 H 7.055763 8.213307 8.498765 7.680002 6.429896 45 H 5.433702 6.516923 6.756870 5.970487 4.767946 46 H 6.426758 7.414683 7.313327 6.172503 4.949215 47 H 6.748565 7.904249 8.086728 7.146814 5.846269 48 H 7.819147 8.922598 8.938231 7.834750 6.555985 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409097 1.386783 0.000000 29 C 2.827899 2.431173 1.386941 0.000000 30 C 2.445960 2.789011 2.383657 1.390822 0.000000 31 C 1.396135 2.380959 2.722995 2.394879 1.385403 32 H 5.540431 5.467756 6.242685 7.011143 7.068520 33 H 3.049738 3.537830 3.904562 3.880323 3.429378 34 H 3.193185 3.608079 4.994368 5.877524 5.635045 35 H 2.744773 4.028537 4.984015 5.036808 4.080259 36 H 7.273023 8.324094 9.605384 10.001556 9.152503 37 H 8.399796 9.241508 10.605886 11.222598 10.549085 38 H 10.126785 10.748033 12.134813 12.934259 12.432773 39 H 8.166850 8.253042 9.556233 10.668887 10.610438 40 H 5.879571 6.155177 7.511535 8.503443 8.312707 41 H 2.148090 1.082574 2.148342 3.406424 3.871457 42 H 3.911442 3.406402 2.147754 1.083780 2.164635 43 H 3.412625 3.872535 3.381652 2.164721 1.084085 44 H 2.755306 3.998361 4.933181 4.988457 4.057505 45 H 3.456992 4.466438 5.687653 6.117615 5.426898 46 H 3.344838 3.699241 4.806967 5.519647 5.288548 47 H 4.009873 4.741875 5.673747 6.004842 5.444603 48 H 2.665173 3.190461 3.958115 4.294296 3.913333 31 32 33 34 35 31 C 0.000000 32 H 6.380283 0.000000 33 H 2.976349 4.159478 0.000000 34 H 4.432964 4.949044 4.908674 0.000000 35 H 2.805891 7.122066 4.721284 3.520647 0.000000 36 H 7.787596 8.810673 8.464301 5.305692 5.181884 37 H 9.167964 8.721615 9.402494 5.773476 6.821959 38 H 11.076259 9.484700 11.040811 7.142267 8.947625 39 H 9.444076 7.342900 9.438918 5.012364 8.073659 40 H 7.098366 6.335909 7.453209 2.716716 5.609372 41 H 3.369680 5.124510 4.121182 3.168685 4.516911 42 H 3.389278 7.767174 4.639982 6.931148 6.044855 43 H 2.136000 7.861207 3.943057 6.555867 4.551399 44 H 2.819769 5.163077 2.715882 3.609825 2.566112 45 H 4.109327 4.601401 3.810324 2.499058 3.086981 46 H 4.285651 7.338926 6.181492 2.655650 3.059850 47 H 4.445946 8.557471 6.764401 3.921167 2.516707 48 H 3.106276 7.786546 5.646479 3.741090 2.476317 36 37 38 39 40 36 H 0.000000 37 H 2.229848 0.000000 38 H 4.671690 2.457956 0.000000 39 H 6.322422 4.957417 4.302250 0.000000 40 H 4.794113 4.298923 4.957603 2.474408 0.000000 41 H 8.255944 8.936038 10.240271 7.430784 5.488630 42 H 11.064990 12.305667 14.009489 11.657199 9.532727 43 H 9.639714 11.172456 13.160060 11.560380 9.222745 44 H 5.875352 7.103424 9.047394 8.175932 5.945178 45 H 4.768632 5.601141 7.373674 6.503141 4.385416 46 H 5.851104 6.849625 8.431196 6.413479 4.097501 47 H 5.431467 6.912508 8.818351 7.584036 5.224303 48 H 6.728491 8.089412 9.906013 8.110473 5.732891 41 42 43 44 45 41 H 0.000000 42 H 4.290274 0.000000 43 H 4.955058 2.524349 0.000000 44 H 4.481361 5.986126 4.533376 0.000000 45 H 4.535044 7.173173 6.081584 1.773250 0.000000 46 H 3.530528 6.484633 6.125541 4.746941 4.370028 47 H 4.906968 6.927944 6.029853 4.905355 4.841361 48 H 3.534048 5.200006 4.622629 4.430546 4.739292 46 47 48 46 H 0.000000 47 H 1.773952 0.000000 48 H 1.771267 1.770560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372093 0.0717859 0.0647764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7275736294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000842 0.000333 -0.000221 Rot= 1.000000 -0.000008 -0.000009 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1275 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2862 2404. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973205 A.U. after 7 cycles NFock= 7 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 0.000000701 -0.000015095 -0.000003588 2 9 0.000002495 -0.000000406 -0.000000587 3 9 0.000008288 0.000001590 -0.000006602 4 8 0.000004072 -0.000002502 0.000003735 5 7 -0.000018380 0.000027611 0.000003512 6 7 0.000014464 -0.000000182 0.000010184 7 7 0.000000288 0.000004168 0.000003947 8 7 -0.000013282 -0.000001867 -0.000005142 9 7 -0.000007370 0.000012048 -0.000008743 10 6 -0.000008011 -0.000004173 -0.000004345 11 6 -0.000003754 -0.000023631 0.000005515 12 6 0.000004184 -0.000028420 -0.000013009 13 6 -0.000010198 0.000030415 -0.000006350 14 6 0.000016097 -0.000003035 0.000009004 15 6 0.000003203 0.000002478 0.000009378 16 6 0.000008314 0.000000270 0.000002691 17 6 0.000001430 0.000006781 0.000000129 18 6 0.000001748 -0.000008123 0.000000964 19 6 0.000020009 -0.000024394 0.000013309 20 6 0.000005980 -0.000004160 0.000002055 21 6 0.000006683 -0.000002661 -0.000009871 22 6 0.000007396 -0.000000373 -0.000015158 23 6 -0.000006806 0.000008721 -0.000002075 24 6 -0.000009303 0.000005464 0.000003290 25 6 -0.000007230 -0.000000864 0.000002448 26 6 0.000002705 -0.000008508 -0.000001867 27 6 0.000008952 -0.000004582 -0.000000017 28 6 -0.000024480 0.000007417 0.000013642 29 6 0.000015686 -0.000000754 -0.000008991 30 6 -0.000000725 -0.000003249 0.000007666 31 6 -0.000012229 0.000007120 0.000001779 32 1 0.000000861 0.000004279 0.000002018 33 1 -0.000002061 0.000008835 -0.000001878 34 1 -0.000001038 -0.000002624 -0.000002212 35 1 -0.000003664 0.000003771 -0.000002909 36 1 0.000001444 -0.000002283 0.000003568 37 1 -0.000004724 0.000001238 0.000000249 38 1 0.000002146 -0.000002519 0.000001869 39 1 0.000003403 -0.000000366 0.000000589 40 1 0.000000766 0.000001419 -0.000003390 41 1 -0.000002388 0.000006438 -0.000001942 42 1 -0.000002382 0.000001724 0.000002825 43 1 -0.000003643 0.000001026 -0.000000251 44 1 -0.000004848 0.000009454 -0.000005543 45 1 0.000004312 -0.000003288 0.000005298 46 1 -0.000000642 0.000001540 -0.000001866 47 1 -0.000001806 -0.000005271 -0.000001274 48 1 0.000003337 -0.000000474 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030415 RMS 0.000008307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016167 RMS 0.000003928 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.12D-08 DEPred=-5.47D-08 R= 7.54D-01 Trust test= 7.54D-01 RLast= 3.43D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00274 0.00361 0.00702 0.00941 Eigenvalues --- 0.01052 0.01185 0.01293 0.01483 0.01629 Eigenvalues --- 0.01737 0.01805 0.01881 0.02046 0.02050 Eigenvalues --- 0.02122 0.02133 0.02150 0.02172 0.02174 Eigenvalues --- 0.02179 0.02204 0.02209 0.02215 0.02219 Eigenvalues --- 0.02230 0.02235 0.02254 0.02256 0.02267 Eigenvalues --- 0.02309 0.02387 0.02423 0.02488 0.03105 Eigenvalues --- 0.03335 0.04442 0.04644 0.04990 0.05433 Eigenvalues --- 0.05520 0.05604 0.05654 0.05800 0.05983 Eigenvalues --- 0.07093 0.08277 0.08347 0.09480 0.12673 Eigenvalues --- 0.15623 0.15837 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16018 0.16078 0.16134 0.16313 0.17105 Eigenvalues --- 0.18874 0.19152 0.20811 0.22037 0.22328 Eigenvalues --- 0.22472 0.23090 0.23373 0.23453 0.23831 Eigenvalues --- 0.24191 0.24573 0.24743 0.24922 0.24991 Eigenvalues --- 0.24997 0.25218 0.25281 0.25763 0.26088 Eigenvalues --- 0.26440 0.28587 0.29303 0.29688 0.30019 Eigenvalues --- 0.31338 0.32703 0.33695 0.34430 0.34491 Eigenvalues --- 0.34510 0.34563 0.34787 0.34929 0.35301 Eigenvalues --- 0.35397 0.35414 0.35458 0.35495 0.35539 Eigenvalues --- 0.35698 0.35769 0.35961 0.36171 0.37204 Eigenvalues --- 0.38122 0.39374 0.41473 0.42058 0.42276 Eigenvalues --- 0.42965 0.43288 0.44543 0.45191 0.46309 Eigenvalues --- 0.46490 0.46661 0.46764 0.46978 0.47210 Eigenvalues --- 0.47724 0.48066 0.49146 0.49507 0.52017 Eigenvalues --- 0.52250 0.53078 0.53566 0.55269 0.58753 Eigenvalues --- 0.63435 0.66985 1.22996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.69121149D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32471 -0.04421 -0.37883 0.09833 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044067 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00001 -0.00000 0.00001 3.29737 R2 3.23742 -0.00000 -0.00000 -0.00001 -0.00001 3.23741 R3 2.57084 -0.00000 -0.00002 -0.00000 -0.00002 2.57082 R4 2.54241 0.00001 0.00003 0.00001 0.00003 2.54244 R5 2.65980 0.00001 0.00001 0.00001 0.00002 2.65981 R6 1.83883 -0.00000 0.00001 -0.00001 0.00000 1.83883 R7 2.56790 0.00002 0.00001 0.00002 0.00003 2.56794 R8 2.55220 -0.00001 -0.00002 -0.00001 -0.00003 2.55218 R9 2.73125 0.00000 0.00003 0.00000 0.00003 2.73128 R10 2.50551 -0.00000 -0.00000 -0.00000 -0.00001 2.50550 R11 2.56847 -0.00000 0.00001 -0.00001 0.00000 2.56847 R12 2.49774 0.00000 0.00001 -0.00000 0.00001 2.49775 R13 2.46843 -0.00001 0.00000 -0.00002 -0.00002 2.46841 R14 2.60565 -0.00000 -0.00000 -0.00000 -0.00000 2.60565 R15 2.20879 -0.00002 0.00001 -0.00001 -0.00001 2.20879 R16 2.04328 0.00000 0.00000 0.00001 0.00001 2.04329 R17 2.04510 0.00000 -0.00000 0.00001 0.00001 2.04511 R18 2.92919 -0.00001 -0.00002 -0.00002 -0.00004 2.92915 R19 2.06487 0.00001 0.00000 0.00002 0.00002 2.06489 R20 2.06451 0.00001 -0.00000 0.00001 0.00001 2.06452 R21 2.95389 -0.00000 0.00005 -0.00002 0.00003 2.95392 R22 2.87266 -0.00000 -0.00006 0.00003 -0.00003 2.87263 R23 2.88871 -0.00000 -0.00003 -0.00000 -0.00003 2.88868 R24 2.83464 -0.00000 -0.00002 -0.00001 -0.00002 2.83462 R25 2.06800 0.00001 -0.00000 0.00001 0.00001 2.06800 R26 2.06438 -0.00000 -0.00001 -0.00000 -0.00001 2.06437 R27 2.06444 0.00000 0.00001 0.00000 0.00002 2.06446 R28 2.06568 0.00000 -0.00001 0.00001 0.00000 2.06568 R29 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R30 2.04174 0.00000 -0.00000 0.00001 0.00000 2.04175 R31 2.76621 -0.00001 0.00001 -0.00002 -0.00001 2.76620 R32 2.69200 0.00002 0.00001 0.00002 0.00003 2.69203 R33 2.65286 -0.00001 -0.00001 -0.00001 -0.00002 2.65284 R34 2.65145 -0.00001 -0.00002 -0.00000 -0.00003 2.65142 R35 2.61437 -0.00000 0.00002 -0.00001 0.00001 2.61438 R36 2.05185 0.00001 -0.00000 0.00001 0.00001 2.05186 R37 2.65344 -0.00001 -0.00002 -0.00000 -0.00002 2.65342 R38 2.05000 0.00000 -0.00001 0.00001 -0.00000 2.05000 R39 2.65080 -0.00000 -0.00001 -0.00000 -0.00001 2.65080 R40 2.61732 -0.00000 0.00002 -0.00001 0.00001 2.61733 R41 2.05013 0.00000 -0.00001 0.00001 -0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00001 0.00001 2.04951 R43 2.63759 0.00000 -0.00000 0.00001 0.00000 2.63759 R44 2.63831 0.00001 -0.00001 0.00002 0.00001 2.63832 R45 2.62064 -0.00000 -0.00002 0.00000 -0.00002 2.62063 R46 2.04577 -0.00001 0.00001 -0.00001 -0.00001 2.04576 R47 2.62094 -0.00001 -0.00000 -0.00001 -0.00001 2.62093 R48 2.62827 0.00001 -0.00000 0.00001 0.00001 2.62828 R49 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 -0.00000 0.00001 -0.00001 0.00001 2.61804 R51 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55910 0.00000 -0.00001 0.00001 -0.00000 1.55910 A2 1.86092 0.00000 0.00003 -0.00002 0.00001 1.86093 A3 1.91420 -0.00000 0.00000 -0.00000 -0.00000 1.91420 A4 2.10307 0.00000 -0.00006 0.00001 -0.00004 2.10303 A5 2.26250 -0.00000 0.00004 -0.00002 0.00002 2.26252 A6 1.77509 -0.00000 -0.00001 0.00000 -0.00001 1.77508 A7 1.77928 0.00000 -0.00002 0.00001 -0.00001 1.77927 A8 1.95580 0.00000 0.00001 -0.00001 0.00000 1.95581 A9 2.02355 0.00000 0.00002 -0.00000 0.00001 2.02357 A10 2.11382 0.00000 -0.00000 0.00001 0.00001 2.11382 A11 2.14579 -0.00000 -0.00002 -0.00000 -0.00002 2.14576 A12 1.93258 0.00000 0.00001 -0.00000 0.00001 1.93259 A13 2.14064 0.00001 -0.00001 0.00003 0.00002 2.14066 A14 2.20991 -0.00001 -0.00000 -0.00003 -0.00003 2.20988 A15 1.95766 0.00001 -0.00001 0.00004 0.00003 1.95769 A16 1.90256 -0.00001 0.00001 -0.00003 -0.00002 1.90253 A17 1.86103 -0.00001 -0.00005 -0.00002 -0.00007 1.86096 A18 1.93063 -0.00000 0.00003 -0.00000 0.00003 1.93066 A19 1.91629 -0.00000 0.00000 -0.00001 -0.00001 1.91628 A20 1.89340 0.00000 0.00001 0.00002 0.00004 1.89344 A21 1.91634 0.00000 -0.00002 -0.00000 -0.00002 1.91632 A22 1.92775 -0.00000 -0.00001 -0.00007 -0.00008 1.92767 A23 1.86363 0.00000 -0.00002 0.00004 0.00002 1.86365 A24 1.91228 -0.00000 0.00002 -0.00002 0.00001 1.91229 A25 1.91165 0.00000 0.00001 0.00005 0.00007 1.91172 A26 1.93166 -0.00000 0.00001 -0.00001 0.00001 1.93167 A27 1.93626 -0.00000 -0.00001 -0.00001 -0.00002 1.93625 A28 1.93090 0.00001 -0.00005 0.00003 -0.00002 1.93088 A29 1.88258 -0.00000 0.00000 -0.00001 -0.00001 1.88257 A30 1.92282 -0.00001 0.00006 -0.00005 0.00001 1.92283 A31 1.90458 0.00000 0.00000 0.00002 0.00002 1.90459 A32 1.88535 -0.00000 -0.00000 0.00002 0.00002 1.88538 A33 1.92283 -0.00000 0.00006 -0.00002 0.00004 1.92287 A34 1.93498 0.00000 -0.00001 0.00002 0.00001 1.93499 A35 1.93142 0.00000 -0.00005 0.00002 -0.00003 1.93139 A36 1.89488 -0.00000 -0.00000 -0.00001 -0.00001 1.89487 A37 1.88984 -0.00000 0.00001 -0.00002 -0.00001 1.88983 A38 1.88870 -0.00000 -0.00001 0.00001 -0.00000 1.88869 A39 1.98620 -0.00000 -0.00000 -0.00000 -0.00000 1.98619 A40 2.13302 0.00000 -0.00003 0.00003 0.00000 2.13303 A41 2.16394 0.00000 0.00003 -0.00003 0.00000 2.16394 A42 1.93255 -0.00000 0.00002 -0.00002 -0.00000 1.93255 A43 2.10358 0.00000 -0.00001 0.00002 0.00001 2.10359 A44 2.24691 -0.00000 -0.00001 0.00000 -0.00001 2.24690 A45 1.99110 0.00000 -0.00002 0.00002 0.00000 1.99110 A46 2.08883 -0.00000 0.00001 -0.00002 -0.00001 2.08882 A47 2.20322 0.00000 0.00001 -0.00000 0.00000 2.20322 A48 2.11582 -0.00000 0.00002 -0.00001 0.00000 2.11582 A49 2.09741 -0.00000 -0.00000 -0.00001 -0.00001 2.09740 A50 2.06995 0.00000 -0.00001 0.00002 0.00000 2.06996 A51 2.11175 -0.00000 0.00001 -0.00001 -0.00000 2.11174 A52 2.09564 -0.00000 -0.00001 0.00001 -0.00001 2.09563 A53 2.07575 0.00000 0.00001 0.00000 0.00001 2.07576 A54 2.09311 0.00000 0.00000 0.00001 0.00001 2.09312 A55 2.10161 -0.00000 0.00001 -0.00000 0.00000 2.10161 A56 2.08846 -0.00000 -0.00001 -0.00000 -0.00001 2.08845 A57 2.09649 0.00000 0.00000 0.00001 0.00001 2.09650 A58 2.09960 0.00000 0.00001 0.00000 0.00001 2.09961 A59 2.08709 -0.00001 -0.00001 -0.00001 -0.00001 2.08708 A60 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A61 2.08853 -0.00000 -0.00001 -0.00000 -0.00001 2.08852 A62 2.10045 0.00000 0.00001 -0.00000 0.00001 2.10046 A63 2.11025 -0.00000 0.00001 -0.00001 -0.00000 2.11025 A64 2.07960 -0.00000 -0.00002 0.00001 -0.00001 2.07959 A65 2.09331 0.00000 0.00002 0.00000 0.00002 2.09333 A66 2.10347 0.00000 -0.00001 0.00002 0.00001 2.10348 A67 2.13640 -0.00000 -0.00000 -0.00002 -0.00002 2.13638 A68 2.04270 0.00000 0.00001 -0.00000 0.00001 2.04271 A69 2.09346 -0.00000 -0.00001 -0.00001 -0.00001 2.09344 A70 2.08799 0.00000 0.00002 0.00001 0.00002 2.08801 A71 2.10170 0.00000 -0.00001 0.00000 -0.00001 2.10169 A72 2.07119 -0.00000 -0.00001 -0.00000 -0.00001 2.07117 A73 2.07491 -0.00001 0.00000 -0.00002 -0.00002 2.07489 A74 2.13709 0.00001 0.00001 0.00002 0.00003 2.13712 A75 2.06320 -0.00000 -0.00001 -0.00001 -0.00002 2.06318 A76 2.09883 0.00000 0.00001 0.00001 0.00002 2.09885 A77 2.12116 0.00000 -0.00001 0.00000 -0.00000 2.12116 A78 2.08092 0.00000 0.00000 0.00001 0.00001 2.08093 A79 2.12088 -0.00000 -0.00001 -0.00000 -0.00001 2.12087 A80 2.08138 -0.00000 0.00001 -0.00000 0.00000 2.08138 A81 2.08166 0.00000 0.00000 0.00000 0.00001 2.08167 A82 2.05242 0.00000 0.00001 -0.00000 0.00001 2.05242 A83 2.14900 -0.00000 -0.00001 0.00000 -0.00001 2.14899 A84 3.14014 -0.00000 0.00002 -0.00004 -0.00002 3.14012 A85 3.14331 -0.00001 -0.00022 -0.00009 -0.00031 3.14300 D1 -0.00066 0.00001 -0.00021 0.00041 0.00020 -0.00045 D2 3.13369 0.00000 -0.00007 0.00027 0.00020 3.13388 D3 0.00477 -0.00001 0.00021 -0.00041 -0.00020 0.00456 D4 -3.12018 -0.00000 0.00011 -0.00018 -0.00007 -3.12024 D5 1.19080 -0.00000 -0.00008 0.00013 0.00005 1.19084 D6 -0.91998 0.00000 -0.00009 0.00020 0.00010 -0.91988 D7 -3.02136 0.00001 -0.00009 0.00022 0.00013 -3.02123 D8 0.00964 0.00000 0.00004 0.00004 0.00007 0.00972 D9 3.07083 -0.00000 -0.00013 -0.00007 -0.00021 3.07063 D10 -0.01198 -0.00000 -0.00002 -0.00008 -0.00010 -0.01208 D11 3.14003 0.00000 0.00006 -0.00001 0.00005 3.14008 D12 -3.06359 0.00000 0.00018 0.00004 0.00021 -3.06338 D13 0.08842 0.00000 0.00025 0.00011 0.00036 0.08879 D14 -1.57652 0.00000 0.00008 0.00003 0.00012 -1.57640 D15 2.56247 0.00000 0.00004 0.00003 0.00008 2.56255 D16 0.52172 0.00000 0.00005 0.00003 0.00008 0.52180 D17 1.46672 -0.00000 -0.00013 -0.00010 -0.00023 1.46649 D18 -0.67748 -0.00000 -0.00017 -0.00010 -0.00027 -0.67775 D19 -2.71823 -0.00000 -0.00016 -0.00010 -0.00026 -2.71849 D20 -0.00468 0.00000 -0.00004 0.00002 -0.00002 -0.00470 D21 3.12922 -0.00000 -0.00000 -0.00006 -0.00006 3.12916 D22 -0.00212 -0.00000 0.00003 -0.00007 -0.00004 -0.00216 D23 -3.13586 0.00000 -0.00001 0.00001 -0.00000 -3.13586 D24 0.00833 0.00000 -0.00000 0.00009 0.00008 0.00841 D25 3.13899 -0.00000 -0.00009 0.00001 -0.00008 3.13891 D26 -0.00368 -0.00001 0.00015 -0.00029 -0.00015 -0.00382 D27 -3.13787 -0.00000 0.00001 -0.00015 -0.00014 -3.13801 D28 0.00754 -0.00000 0.00002 -0.00003 -0.00002 0.00752 D29 3.13973 0.00000 -0.00003 0.00008 0.00005 3.13978 D30 0.95624 0.00000 -0.00005 -0.00023 -0.00028 0.95596 D31 3.07632 -0.00000 -0.00007 -0.00033 -0.00039 3.07593 D32 -1.08493 -0.00000 -0.00002 -0.00031 -0.00034 -1.08527 D33 3.08450 -0.00000 -0.00003 -0.00024 -0.00027 3.08422 D34 -1.07861 -0.00000 -0.00004 -0.00034 -0.00038 -1.07899 D35 1.04333 -0.00000 0.00000 -0.00033 -0.00033 1.04300 D36 -1.10958 0.00000 0.00001 -0.00022 -0.00021 -1.10980 D37 1.01050 -0.00000 -0.00000 -0.00032 -0.00033 1.01017 D38 3.13244 -0.00000 0.00004 -0.00031 -0.00027 3.13217 D39 -1.01272 0.00000 -0.00001 0.00010 0.00009 -1.01263 D40 1.12680 -0.00000 0.00003 0.00005 0.00008 1.12688 D41 -3.09777 0.00000 -0.00000 0.00009 0.00009 -3.09768 D42 -3.12592 0.00000 0.00001 0.00016 0.00017 -3.12575 D43 -0.98639 0.00000 0.00004 0.00011 0.00015 -0.98624 D44 1.07222 0.00000 0.00001 0.00015 0.00016 1.07238 D45 1.04741 0.00000 -0.00003 0.00011 0.00007 1.04748 D46 -3.09625 -0.00000 -0.00000 0.00006 0.00006 -3.09619 D47 -1.03764 -0.00000 -0.00003 0.00010 0.00007 -1.03757 D48 -0.03482 -0.00000 -0.00003 -0.00003 -0.00006 -0.03488 D49 -3.13754 -0.00000 0.00002 -0.00004 -0.00003 -3.13756 D50 2.03926 0.00000 -0.00006 0.00002 -0.00003 2.03923 D51 -1.06345 0.00000 -0.00001 0.00001 -0.00000 -1.06346 D52 -2.13369 0.00000 -0.00001 0.00003 0.00002 -2.13367 D53 1.04678 0.00000 0.00004 0.00002 0.00005 1.04683 D54 1.01407 0.00000 0.00024 0.00001 0.00025 1.01432 D55 3.11202 0.00000 0.00028 -0.00000 0.00027 3.11229 D56 -1.07532 0.00001 0.00023 0.00003 0.00026 -1.07506 D57 -1.13014 -0.00000 0.00028 0.00001 0.00029 -1.12985 D58 0.96781 -0.00000 0.00031 -0.00000 0.00031 0.96812 D59 3.06366 -0.00000 0.00026 0.00003 0.00029 3.06396 D60 3.08588 -0.00000 0.00024 0.00000 0.00024 3.08613 D61 -1.09935 -0.00000 0.00028 -0.00001 0.00027 -1.09908 D62 0.99650 0.00000 0.00022 0.00003 0.00025 0.99675 D63 2.30895 0.00000 -0.00040 0.00003 -0.00038 2.30858 D64 -0.84064 -0.00000 -0.00025 -0.00013 -0.00038 -0.84103 D65 -1.82689 0.00000 -0.00041 0.00000 -0.00041 -1.82730 D66 1.30670 -0.00000 -0.00026 -0.00016 -0.00042 1.30629 D67 0.25204 0.00000 -0.00038 0.00001 -0.00037 0.25167 D68 -2.89756 -0.00000 -0.00023 -0.00015 -0.00038 -2.89793 D69 -0.00793 0.00001 -0.00017 0.00035 0.00017 -0.00776 D70 -3.13940 0.00000 -0.00012 0.00022 0.00010 -3.13929 D71 3.11528 0.00000 -0.00007 0.00009 0.00002 3.11530 D72 -0.01619 -0.00000 -0.00001 -0.00004 -0.00005 -0.01624 D73 3.00700 -0.00000 -0.00003 -0.00015 -0.00018 3.00682 D74 -0.13717 -0.00000 -0.00003 -0.00014 -0.00017 -0.13734 D75 -0.14523 -0.00000 -0.00009 -0.00002 -0.00010 -0.14534 D76 2.99378 -0.00000 -0.00009 -0.00001 -0.00010 2.99369 D77 3.13374 0.00000 0.00001 0.00000 0.00001 3.13374 D78 -0.01931 -0.00000 0.00001 -0.00002 -0.00001 -0.01932 D79 -0.00532 -0.00000 0.00001 -0.00001 -0.00000 -0.00532 D80 3.12482 -0.00000 0.00001 -0.00002 -0.00002 3.12480 D81 -3.13510 -0.00000 -0.00000 -0.00001 -0.00001 -3.13511 D82 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D83 0.00398 -0.00000 -0.00000 0.00000 -0.00000 0.00398 D84 3.13924 0.00000 0.00000 0.00001 0.00001 3.13926 D85 0.00274 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D86 3.13912 -0.00000 -0.00001 -0.00000 -0.00001 3.13911 D87 -3.12753 0.00000 -0.00001 0.00002 0.00001 -3.12751 D88 0.00886 0.00000 -0.00001 0.00002 0.00001 0.00887 D89 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 D90 0.00126 0.00000 -0.00000 0.00001 0.00001 0.00127 D91 0.00513 0.00000 -0.00000 0.00001 0.00001 0.00514 D92 -3.13517 0.00000 0.00000 0.00001 0.00001 -3.13515 D93 3.14032 -0.00000 0.00001 -0.00002 -0.00001 3.14031 D94 0.00035 -0.00000 0.00001 -0.00001 0.00000 0.00035 D95 -0.00258 -0.00000 0.00000 -0.00002 -0.00001 -0.00259 D96 3.14064 -0.00000 0.00001 -0.00000 0.00000 3.14064 D97 -0.00008 0.00000 -0.00000 0.00001 0.00001 -0.00008 D98 -3.13530 0.00000 -0.00001 0.00000 -0.00001 -3.13530 D99 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D100 0.00467 -0.00000 -0.00001 -0.00001 -0.00002 0.00465 D101 -3.10464 -0.00000 0.00002 -0.00001 0.00001 -3.10463 D102 0.02637 -0.00000 0.00004 -0.00004 0.00000 0.02637 D103 0.00010 -0.00000 -0.00002 0.00000 -0.00002 0.00008 D104 3.13111 -0.00000 0.00000 -0.00003 -0.00002 3.13108 D105 -0.02258 0.00000 -0.00003 0.00006 0.00003 -0.02256 D106 3.10355 0.00000 -0.00001 0.00001 -0.00000 3.10355 D107 -3.12657 0.00000 0.00001 0.00005 0.00005 -3.12652 D108 -0.00044 0.00000 0.00003 -0.00001 0.00003 -0.00041 D109 3.14062 -0.00000 0.00001 -0.00002 -0.00002 3.14061 D110 0.00054 0.00000 -0.00001 0.00002 0.00000 0.00054 D111 0.00970 0.00000 -0.00001 0.00001 -0.00001 0.00969 D112 -3.13039 0.00000 -0.00003 0.00005 0.00001 -3.13038 D113 -3.14091 0.00000 0.00001 0.00001 0.00002 -3.14089 D114 -0.00092 0.00000 -0.00002 0.00003 0.00001 -0.00090 D115 -0.00083 -0.00000 0.00003 -0.00003 -0.00000 -0.00083 D116 3.13917 -0.00000 0.00000 -0.00001 -0.00001 3.13916 D117 0.00048 0.00000 -0.00001 0.00003 0.00001 0.00049 D118 3.13980 0.00000 -0.00003 0.00002 -0.00001 3.13979 D119 -3.13949 0.00000 0.00002 0.00000 0.00002 -3.13948 D120 -0.00017 0.00000 0.00000 -0.00001 -0.00000 -0.00018 D121 3.12652 -0.00000 0.00001 -0.00006 -0.00005 3.12647 D122 0.00015 -0.00000 -0.00002 -0.00001 -0.00003 0.00012 D123 -0.01285 -0.00000 0.00002 -0.00005 -0.00003 -0.01288 D124 -3.13923 -0.00000 -0.00000 -0.00000 -0.00001 -3.13923 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001987 0.000006 NO RMS Displacement 0.000441 0.000004 NO Predicted change in Energy=-1.812088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937862 8.032302 6.702917 2 9 0 -2.025626 10.800312 2.879921 3 9 0 2.343400 9.523390 -0.077999 4 8 0 1.114340 8.395379 4.410482 5 7 0 1.137835 11.172523 5.045336 6 7 0 2.197320 10.901301 5.851886 7 7 0 2.707199 12.561670 4.380452 8 7 0 -0.473123 7.344031 6.498474 9 7 0 3.683857 4.169495 12.060942 10 6 0 3.100775 11.764498 5.408543 11 6 0 1.466849 12.152950 4.176713 12 6 0 -0.068995 10.381606 5.128935 13 6 0 -0.038830 9.165295 4.168571 14 6 0 -1.325311 8.302075 4.376526 15 6 0 -1.317148 7.079604 3.458822 16 6 0 -1.448080 7.872956 5.808599 17 6 0 -2.168616 7.340636 8.068488 18 6 0 -0.857025 7.038104 7.786982 19 6 0 2.912043 4.660939 11.333638 20 6 0 0.108211 6.433888 8.706755 21 6 0 -0.194409 6.256418 10.066036 22 6 0 0.718002 5.676378 10.929198 23 6 0 1.969394 5.258656 10.448472 24 6 0 2.284652 5.435286 9.093077 25 6 0 1.362757 6.015762 8.237820 26 6 0 0.053196 9.654049 2.732102 27 6 0 1.166539 9.346277 1.948602 28 6 0 1.258473 9.835026 0.654067 29 6 0 0.275370 10.633270 0.088468 30 6 0 -0.839770 10.947476 0.857970 31 6 0 -0.929396 10.457667 2.150798 32 1 0 4.084084 11.822546 5.854476 33 1 0 0.775675 12.532490 3.435474 34 1 0 1.001230 7.993181 5.289292 35 1 0 -2.191074 8.926200 4.134653 36 1 0 -2.717351 7.181552 8.985519 37 1 0 -1.152136 6.585558 10.457673 38 1 0 0.475165 5.545877 11.978398 39 1 0 3.251476 5.113840 8.720404 40 1 0 1.605118 6.146598 7.188822 41 1 0 1.958546 8.734156 2.360903 42 1 0 0.384801 10.997819 -0.926274 43 1 0 -1.639252 11.568465 0.470098 44 1 0 -0.928868 11.020573 4.913715 45 1 0 -0.144795 10.035292 6.162312 46 1 0 -0.428498 6.472889 3.647432 47 1 0 -2.202284 6.461525 3.626118 48 1 0 -1.307215 7.385231 2.409352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807219 0.000000 3 F 8.723296 5.428463 0.000000 4 O 4.669842 4.240957 4.788472 0.000000 5 N 5.405540 3.851629 5.515577 2.848880 0.000000 6 N 5.943526 5.164886 6.089623 3.087091 1.358893 7 N 7.601035 5.268169 5.407521 4.460502 2.198796 8 N 2.567187 5.239281 7.478797 2.825788 4.400471 9 N 9.352906 12.682944 13.334725 9.109887 10.234419 10 C 7.215942 5.796859 5.974808 4.036460 2.082183 11 C 6.539337 3.963418 5.077943 3.781303 1.350553 12 C 4.028280 3.010280 5.802443 2.421064 1.445329 13 C 4.013847 2.877718 4.882275 1.407513 2.486407 14 C 2.843447 2.995239 5.898631 2.441671 3.841076 15 C 3.749466 3.831545 5.646309 2.923877 5.029508 16 C 1.744891 4.180924 7.193836 2.965409 4.261063 17 C 1.713162 6.237871 9.564934 5.027056 5.895373 18 C 2.548236 6.292780 8.847445 4.138746 5.346915 19 C 8.187249 11.555856 12.417417 8.068944 9.224493 20 C 3.981062 7.587550 9.576690 4.828840 6.076247 21 C 4.689442 8.697159 10.955137 6.186539 7.151950 22 C 6.064418 9.928397 11.772842 7.074158 8.062487 23 C 6.767825 10.195740 11.363733 6.857657 8.053520 24 C 6.303333 9.271748 10.041150 5.662020 7.114442 25 C 4.991761 7.942301 9.078434 4.513624 6.069162 26 C 5.229135 2.378502 3.627503 2.351008 2.972079 27 C 6.416865 3.629255 2.350209 2.639657 3.595241 28 C 7.579421 4.083076 1.345401 4.025421 4.592025 29 C 7.800053 3.621422 2.352932 4.938809 5.060156 30 C 6.860294 2.348659 3.610627 4.790834 4.636335 31 C 5.535171 1.360422 4.068366 3.679139 3.628059 32 H 8.024558 6.871790 6.596239 4.759199 3.123720 33 H 6.687169 3.340114 4.884356 4.263921 2.138300 34 H 4.185249 4.779844 5.740276 0.973069 3.191612 35 H 2.820058 2.261420 6.218081 3.359110 4.117881 36 H 2.445950 7.131075 10.641558 6.089843 6.805538 37 H 4.402281 8.714899 11.482596 6.706779 7.455039 38 H 6.757349 10.800247 12.832289 8.111816 8.953526 39 H 7.134113 9.710562 9.883351 5.823338 7.394676 40 H 4.942737 7.307940 8.047017 3.607915 5.483868 41 H 6.581830 4.517965 2.592151 2.242371 3.718250 42 H 8.833965 4.509578 2.594151 5.982131 6.021438 43 H 7.282779 2.558631 4.510460 5.759981 5.366730 44 H 4.020829 2.321145 6.153577 3.364460 2.076457 45 H 3.479288 3.859646 6.737554 2.709916 2.045988 46 H 4.250254 4.676161 5.555881 2.580420 5.147241 47 H 3.532011 4.406030 6.615039 3.918548 5.946770 48 H 4.638147 3.521411 4.907712 3.299826 5.222094 6 7 8 9 10 6 N 0.000000 7 N 2.276383 0.000000 8 N 4.494831 6.467165 0.000000 9 N 9.277897 11.418072 7.635392 0.000000 10 C 1.325856 1.359175 5.788024 10.113281 0.000000 11 C 2.215043 1.321753 5.681528 11.437296 2.082790 12 C 2.434938 3.608346 3.356459 10.036280 3.469584 13 C 3.293574 4.372749 2.988990 10.055144 4.260341 14 C 4.619696 5.865604 2.479261 10.060826 5.713464 15 C 5.716958 6.862785 3.165720 10.367027 6.728127 16 C 4.739375 6.425728 1.306227 8.896302 5.999685 17 C 6.054177 8.039551 2.310769 7.761911 7.376472 18 C 5.291305 7.403912 1.378849 6.864055 6.607567 19 C 8.336819 10.526647 6.483606 1.168839 9.252185 20 C 5.698459 7.938598 2.458214 5.400304 6.946153 21 C 6.712255 8.972257 3.740065 4.834857 7.930285 22 C 7.434198 9.708255 4.881717 3.513949 8.556894 23 C 7.281483 9.523614 5.090891 2.593398 8.307038 24 C 6.355334 8.554106 4.240354 3.516848 7.368906 25 C 5.500697 7.715939 2.856586 4.838643 6.638786 26 C 3.985719 4.267909 4.449578 11.414433 4.572206 27 C 4.326226 4.315817 5.234388 11.635952 4.643302 28 C 5.388477 4.839353 6.584874 12.965242 5.451787 29 C 6.081341 5.296569 7.243445 14.026342 6.129094 30 C 5.845103 5.253046 6.703322 13.853187 6.074795 31 C 4.865307 4.756365 5.367047 12.610874 5.344435 32 H 2.099662 2.148223 6.421835 9.861520 1.081260 33 H 3.243593 2.150493 6.153176 12.361064 3.144663 34 H 3.194417 4.960585 2.014258 8.226318 4.318002 35 H 5.109590 6.104927 3.322990 10.952950 6.138599 36 H 6.914490 8.920653 3.353856 7.714025 8.224885 37 H 7.145472 9.356334 4.087982 5.638675 8.390613 38 H 8.317484 10.579797 5.844843 3.492413 9.419558 39 H 6.544795 8.637221 4.876819 3.498275 7.431176 40 H 4.974465 7.089053 2.495899 5.653993 6.080065 41 H 4.115883 4.391916 4.996494 10.858342 4.446996 42 H 7.016979 6.000042 8.319440 15.039200 6.935000 43 H 6.642893 5.930343 7.452987 14.745437 6.847958 44 H 3.266105 3.985013 4.029408 10.922333 4.127505 45 H 2.516314 4.206124 2.731976 9.157510 3.753937 46 H 5.600479 6.887900 2.981496 9.643871 6.599879 47 H 6.634920 7.866626 3.466878 10.537851 7.708502 48 H 6.041155 6.840781 4.173527 11.331591 6.899530 11 12 13 14 15 11 C 0.000000 12 C 2.530455 0.000000 13 C 3.345627 1.550039 0.000000 14 C 4.760811 2.543403 1.563147 0.000000 15 C 5.831368 3.905174 2.547145 1.528621 0.000000 16 C 5.429383 2.942301 2.519090 1.500015 2.483546 17 C 7.177805 4.721957 4.803616 3.907187 4.694908 18 C 6.678030 4.343409 4.276363 3.667168 4.352747 19 C 10.461376 8.950472 8.962983 8.922693 9.260061 20 C 7.421243 5.330729 5.298804 4.929096 5.476258 21 C 8.497823 6.434894 6.577679 6.150949 6.752293 22 C 9.386310 7.510098 7.645353 7.348940 7.868761 23 C 9.333745 7.661404 7.663677 7.548908 7.935516 24 C 8.364595 6.761668 6.600174 6.595162 6.886333 25 C 7.359925 5.547582 5.333179 5.230920 5.581440 26 C 3.214004 2.507804 1.520129 2.536187 3.005617 27 C 3.596120 3.565526 2.532574 3.632423 3.686092 28 C 4.221993 4.699507 3.805689 4.783574 4.700300 29 C 4.521371 5.058481 4.347518 5.136545 5.150140 30 C 4.217548 4.376694 3.844184 4.428785 4.685377 31 C 3.566554 3.100867 2.556314 3.123650 3.643156 32 H 3.126336 4.455422 5.186683 6.621149 7.576805 33 H 1.082224 2.864888 3.541024 4.816237 5.840755 34 H 4.331086 2.622149 1.926549 2.518204 3.091945 35 H 4.877918 2.758627 2.165750 1.094340 2.151839 36 H 8.083746 5.668101 5.857704 4.943294 5.702222 37 H 8.792349 6.631638 6.888200 6.321136 7.018207 38 H 10.271472 8.402114 8.623096 8.284130 8.840129 39 H 8.566160 7.188430 6.925286 7.069731 7.240221 40 H 6.720728 4.998108 4.575698 4.598098 4.829393 41 H 3.902190 3.806181 2.728196 3.877260 3.830553 42 H 5.342812 6.103377 5.430935 6.189605 6.121937 43 H 4.871189 5.057580 4.692044 5.101769 5.402416 44 H 2.750438 1.092695 2.188485 2.799281 4.218853 45 H 3.320312 1.092495 2.177872 2.754395 4.173651 46 H 6.011287 4.195493 2.769924 2.163740 1.092417 47 H 6.793969 4.709184 3.505019 2.172514 1.092463 48 H 5.792249 4.231736 2.805759 2.170416 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.430975 0.000000 18 C 2.227178 1.375152 0.000000 19 C 7.736523 6.607199 5.695222 0.000000 20 C 3.590581 2.532493 1.463810 4.231469 0.000000 21 C 4.723416 3.010518 2.498836 3.715159 1.403823 22 C 5.978077 4.391580 3.769420 2.451225 2.425885 23 C 6.327884 5.207888 4.270668 1.424560 2.806911 24 C 5.537447 4.950933 3.760990 2.452212 2.425561 25 C 4.153443 3.775522 2.485130 3.717515 1.403073 26 C 3.858879 6.226182 5.763981 10.348458 6.787410 27 C 4.889426 7.252508 6.596147 10.633818 7.434696 28 C 6.143642 8.540524 7.948369 11.981598 8.816837 29 C 6.580995 8.971913 8.571735 13.002870 9.588411 30 C 5.859303 8.171089 7.955796 12.780308 9.103547 31 C 4.508799 6.802250 6.592815 11.518822 7.761958 32 H 6.797514 8.005350 7.144230 9.093047 7.278784 33 H 5.682258 7.555727 7.196500 11.353695 8.088563 34 H 2.506641 4.265873 3.256338 7.161645 3.861079 35 H 2.112690 4.241412 4.322511 9.801002 5.692315 36 H 3.490259 1.080445 2.217630 6.599790 2.936071 37 H 4.833101 2.703993 2.724790 4.581378 2.162682 38 H 6.868813 5.049568 4.644292 2.671555 3.409819 39 H 6.178767 5.895847 4.631830 2.673822 3.409226 40 H 3.769263 4.054702 2.686024 4.592900 2.151136 41 H 4.922740 7.179965 6.344002 9.900012 6.998915 42 H 7.647400 10.039954 9.651026 14.030269 10.663077 43 H 6.495608 8.711504 8.641345 13.654476 9.862050 44 H 3.313290 5.003150 4.911302 9.819010 6.041553 45 H 2.549384 3.871761 3.482810 8.060431 4.416822 46 H 2.769545 4.829776 4.199878 8.574389 5.087861 47 H 2.706323 4.528645 4.410777 9.423604 5.581400 48 H 3.436946 5.724494 5.407594 10.240449 6.524245 21 22 23 24 25 21 C 0.000000 22 C 1.383470 0.000000 23 C 2.413261 1.404127 0.000000 24 C 2.786871 2.425667 1.402741 0.000000 25 C 2.413515 2.788263 2.414166 1.385030 0.000000 26 C 8.086519 9.135437 9.084804 7.952318 6.727928 27 C 8.791595 9.711872 9.465781 8.221287 7.119347 28 C 10.173616 11.097963 10.834156 9.572233 8.491817 29 C 10.905475 11.928459 11.793467 10.589581 9.429513 30 C 10.354274 11.473481 11.499209 10.390536 9.145223 31 C 8.991201 10.130891 10.211958 9.151484 7.876314 32 H 8.186851 8.652092 8.286215 7.384009 6.841395 33 H 9.181204 10.157042 10.174270 9.200858 8.116338 34 H 5.221416 6.103797 5.918793 4.760124 3.568572 35 H 6.804095 8.074027 8.403850 7.536881 6.159249 36 H 2.896313 4.224345 5.272887 5.299156 4.308759 37 H 1.085797 2.132219 3.391859 3.872565 3.402514 38 H 2.147167 1.084814 2.157752 3.407573 3.873053 39 H 3.871735 3.407890 2.156600 1.084878 2.147931 40 H 3.395396 3.872789 3.398007 2.143343 1.084552 41 H 8.375170 9.181756 8.802727 7.504070 6.502522 42 H 11.985293 12.999269 12.838761 11.616308 10.476541 43 H 11.062886 12.233810 12.345200 11.285773 10.009100 44 H 7.055708 8.213321 8.499009 7.680444 6.430347 45 H 5.433362 6.516729 6.757013 5.970901 4.768341 46 H 6.426518 7.414379 7.312893 6.171941 4.948659 47 H 6.748790 7.904398 8.086674 7.146566 5.846026 48 H 7.819039 8.922414 8.937894 7.834282 6.555550 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.409082 1.386775 0.000000 29 C 2.827903 2.431179 1.386934 0.000000 30 C 2.445958 2.789013 2.383641 1.390825 0.000000 31 C 1.396138 2.380969 2.722986 2.394891 1.385406 32 H 5.540728 5.468074 6.243282 7.011956 7.069311 33 H 3.049939 3.537728 3.904565 3.880695 3.430081 34 H 3.193191 3.608103 4.994384 5.877543 5.635046 35 H 2.744752 4.028505 4.983956 5.036769 4.080224 36 H 7.272853 8.323992 9.605268 10.001412 9.152297 37 H 8.399578 9.241327 10.605695 11.222395 10.548848 38 H 10.126654 10.747924 12.134696 12.934138 12.432628 39 H 8.167145 8.253350 9.556539 10.669191 10.610724 40 H 5.879884 6.155502 7.511836 8.503733 8.312978 41 H 2.148104 1.082570 2.148326 3.406416 3.871455 42 H 3.911444 3.406408 2.147759 1.083777 2.164633 43 H 3.412628 3.872539 3.381636 2.164719 1.084087 44 H 2.755227 3.998237 4.933010 4.988307 4.057382 45 H 3.457005 4.466508 5.687708 6.117654 5.426887 46 H 3.345091 3.699531 4.807293 5.520002 5.288872 47 H 4.009821 4.741817 5.673661 6.004764 5.444525 48 H 2.665037 3.190213 3.957938 4.294279 3.913423 31 32 33 34 35 31 C 0.000000 32 H 6.380840 0.000000 33 H 2.977003 4.159467 0.000000 34 H 4.432962 4.948480 4.908446 0.000000 35 H 2.805870 7.122094 4.721840 3.520585 0.000000 36 H 7.787369 8.809187 8.463851 5.305533 5.181859 37 H 9.167716 8.719717 9.401794 5.773262 6.821919 38 H 11.076109 9.482790 11.040137 7.142142 8.947612 39 H 9.444358 7.342582 9.439091 5.012658 8.073695 40 H 7.098645 6.335783 7.453537 2.717125 5.609386 41 H 3.369694 5.124561 4.120829 3.168747 4.516903 42 H 3.389285 7.768105 4.640350 6.931168 6.044810 43 H 2.136006 7.862103 3.943941 6.555870 4.551377 44 H 2.819677 5.163127 2.715981 3.609908 2.566418 45 H 4.109287 4.601354 3.810368 2.499151 3.086866 46 H 4.285938 7.338479 6.181725 2.655394 3.059868 47 H 4.445893 8.557135 6.764703 3.921048 2.516616 48 H 3.106358 7.786190 5.646737 3.740666 2.476380 36 37 38 39 40 36 H 0.000000 37 H 2.229875 0.000000 38 H 4.671715 2.457977 0.000000 39 H 6.322390 4.957404 4.302219 0.000000 40 H 4.794057 4.298898 4.957590 2.474435 0.000000 41 H 8.255915 8.935911 10.240203 7.431125 5.489005 42 H 11.064849 12.305465 14.009369 11.657505 9.533012 43 H 9.639486 11.172211 13.159913 11.560664 9.223006 44 H 5.875061 7.103146 9.047284 8.176531 5.945825 45 H 4.767848 5.600494 7.373335 6.503782 4.386099 46 H 5.851173 6.849506 8.430953 6.412821 4.096768 47 H 5.432026 6.912911 8.818601 7.583634 5.223825 48 H 6.728740 8.089437 9.905895 8.109887 5.732297 41 42 43 44 45 41 H 0.000000 42 H 4.290265 0.000000 43 H 4.955058 2.524338 0.000000 44 H 4.481263 5.985961 4.533274 0.000000 45 H 4.535163 7.173213 6.081556 1.773286 0.000000 46 H 3.530788 6.485000 6.125869 4.747133 4.369877 47 H 4.906946 6.927860 6.029785 4.905550 4.841214 48 H 3.533715 5.200011 4.622813 4.430654 4.739067 46 47 48 46 H 0.000000 47 H 1.773950 0.000000 48 H 1.771257 1.770565 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372137 0.0717872 0.0647784 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7387264123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000108 0.000143 -0.000170 Rot= 1.000000 -0.000006 0.000001 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2276 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 395. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2252 849. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973207 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.000005480 0.000002052 -0.000000309 2 9 -0.000002489 -0.000002362 0.000001371 3 9 -0.000000663 0.000003445 -0.000000212 4 8 0.000006189 0.000002338 -0.000001303 5 7 -0.000013855 0.000001986 0.000000156 6 7 0.000004890 0.000004648 0.000005692 7 7 -0.000004391 -0.000003786 0.000001386 8 7 -0.000004333 0.000003076 -0.000001605 9 7 -0.000007618 -0.000000489 -0.000008315 10 6 -0.000001476 0.000001062 -0.000000643 11 6 -0.000004918 -0.000004609 0.000003087 12 6 0.000005853 -0.000005778 -0.000005910 13 6 -0.000004909 0.000006648 0.000003304 14 6 0.000014411 0.000005792 0.000005297 15 6 -0.000005760 -0.000002600 0.000000957 16 6 -0.000009592 -0.000011747 0.000000622 17 6 -0.000001683 -0.000008235 -0.000001236 18 6 0.000001099 0.000001666 0.000001507 19 6 0.000016728 0.000002180 0.000009145 20 6 0.000001918 -0.000001159 0.000000311 21 6 0.000004733 -0.000003628 0.000001895 22 6 -0.000002803 0.000001463 -0.000009889 23 6 -0.000001275 -0.000003680 -0.000002373 24 6 -0.000007857 0.000003324 -0.000002074 25 6 0.000005015 -0.000003041 -0.000000639 26 6 0.000005660 -0.000000878 -0.000000318 27 6 0.000003156 -0.000003316 0.000002308 28 6 -0.000005852 0.000003865 -0.000000689 29 6 0.000006638 0.000000496 -0.000003601 30 6 -0.000001355 -0.000001120 0.000006682 31 6 -0.000003782 0.000008799 -0.000003967 32 1 -0.000000707 0.000002570 0.000001825 33 1 -0.000001026 0.000004028 -0.000001067 34 1 0.000000938 -0.000001752 -0.000002156 35 1 -0.000002719 0.000001791 -0.000001150 36 1 0.000001057 -0.000004215 0.000001150 37 1 -0.000001201 -0.000000503 0.000000324 38 1 0.000000631 -0.000002449 0.000002010 39 1 0.000004546 -0.000000399 -0.000001428 40 1 0.000002007 0.000000428 -0.000001137 41 1 -0.000001672 0.000004141 0.000001125 42 1 -0.000001243 0.000001174 0.000001855 43 1 -0.000003025 0.000000353 0.000001004 44 1 -0.000001774 0.000002403 -0.000001051 45 1 -0.000000099 -0.000001622 0.000003053 46 1 0.000002384 0.000002113 -0.000000361 47 1 0.000002323 -0.000001783 -0.000001048 48 1 0.000002421 -0.000002685 -0.000003584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016728 RMS 0.000004268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010777 RMS 0.000002551 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.48D-08 DEPred=-1.81D-08 R= 8.17D-01 Trust test= 8.17D-01 RLast= 1.88D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00282 0.00355 0.00654 0.00921 Eigenvalues --- 0.01016 0.01196 0.01273 0.01474 0.01630 Eigenvalues --- 0.01671 0.01805 0.01887 0.02047 0.02050 Eigenvalues --- 0.02123 0.02132 0.02152 0.02171 0.02174 Eigenvalues --- 0.02177 0.02200 0.02208 0.02215 0.02218 Eigenvalues --- 0.02231 0.02240 0.02255 0.02256 0.02269 Eigenvalues --- 0.02309 0.02420 0.02458 0.02491 0.03198 Eigenvalues --- 0.04200 0.04516 0.04684 0.05011 0.05405 Eigenvalues --- 0.05605 0.05648 0.05809 0.05939 0.06340 Eigenvalues --- 0.07120 0.08351 0.08593 0.09470 0.12669 Eigenvalues --- 0.15685 0.15870 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16013 0.16021 0.16304 0.16376 0.17101 Eigenvalues --- 0.18911 0.19330 0.20891 0.22042 0.22340 Eigenvalues --- 0.22536 0.22986 0.23197 0.23469 0.23863 Eigenvalues --- 0.24384 0.24598 0.24803 0.24922 0.24995 Eigenvalues --- 0.25032 0.25212 0.25265 0.26053 0.26088 Eigenvalues --- 0.26413 0.28408 0.29534 0.29722 0.30023 Eigenvalues --- 0.31397 0.32954 0.33689 0.34385 0.34498 Eigenvalues --- 0.34566 0.34582 0.34718 0.34946 0.35279 Eigenvalues --- 0.35396 0.35448 0.35487 0.35501 0.35552 Eigenvalues --- 0.35704 0.35741 0.35967 0.36196 0.37425 Eigenvalues --- 0.38749 0.39333 0.41481 0.41832 0.42264 Eigenvalues --- 0.42854 0.43339 0.44487 0.45188 0.46069 Eigenvalues --- 0.46489 0.46672 0.46760 0.47064 0.47195 Eigenvalues --- 0.47682 0.48001 0.49383 0.50065 0.52026 Eigenvalues --- 0.52339 0.53325 0.53595 0.55172 0.58697 Eigenvalues --- 0.63451 0.67082 1.22760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.51740719D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08130 -0.05138 0.04832 -0.07824 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29737 -0.00000 0.00000 -0.00000 0.00000 3.29737 R2 3.23741 0.00000 -0.00000 0.00000 0.00000 3.23741 R3 2.57082 0.00000 -0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 -0.00000 0.00001 0.00000 0.00001 2.54245 R5 2.65981 0.00001 0.00000 0.00001 0.00002 2.65983 R6 1.83883 -0.00000 0.00000 -0.00000 -0.00000 1.83883 R7 2.56794 0.00001 0.00000 0.00001 0.00002 2.56795 R8 2.55218 -0.00000 -0.00000 -0.00001 -0.00001 2.55217 R9 2.73128 -0.00001 0.00001 -0.00001 -0.00001 2.73127 R10 2.50550 -0.00000 -0.00000 -0.00000 -0.00000 2.50550 R11 2.56847 -0.00000 0.00000 -0.00000 -0.00000 2.56847 R12 2.49775 -0.00000 0.00000 -0.00001 -0.00000 2.49775 R13 2.46841 -0.00001 0.00000 -0.00001 -0.00001 2.46840 R14 2.60565 -0.00000 -0.00000 -0.00000 -0.00000 2.60564 R15 2.20879 -0.00001 0.00000 -0.00001 -0.00001 2.20878 R16 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R17 2.04511 0.00000 -0.00000 0.00001 0.00001 2.04511 R18 2.92915 -0.00001 -0.00000 -0.00003 -0.00003 2.92912 R19 2.06489 0.00000 0.00000 0.00001 0.00001 2.06490 R20 2.06452 0.00000 -0.00000 0.00001 0.00001 2.06452 R21 2.95392 0.00000 0.00002 -0.00000 0.00001 2.95393 R22 2.87263 0.00000 -0.00001 0.00000 -0.00001 2.87262 R23 2.88868 0.00000 -0.00001 0.00001 0.00000 2.88868 R24 2.83462 0.00000 -0.00001 0.00000 -0.00000 2.83462 R25 2.06800 0.00000 -0.00000 0.00001 0.00001 2.06801 R26 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R27 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R28 2.06568 0.00000 -0.00000 0.00001 0.00000 2.06569 R29 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R31 2.76620 -0.00000 0.00000 -0.00001 -0.00001 2.76619 R32 2.69203 0.00000 0.00000 0.00001 0.00001 2.69204 R33 2.65284 -0.00000 -0.00000 -0.00000 -0.00001 2.65283 R34 2.65142 0.00000 -0.00000 -0.00000 -0.00001 2.65142 R35 2.61438 -0.00001 0.00000 -0.00001 -0.00000 2.61437 R36 2.05186 0.00000 -0.00000 0.00001 0.00001 2.05187 R37 2.65342 0.00000 -0.00000 -0.00000 -0.00000 2.65341 R38 2.05000 0.00000 -0.00000 0.00001 0.00001 2.05001 R39 2.65080 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R40 2.61733 -0.00001 0.00000 -0.00001 -0.00001 2.61732 R41 2.05012 0.00000 -0.00000 0.00001 0.00000 2.05013 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 -0.00000 0.00000 -0.00000 0.00000 2.63759 R44 2.63832 0.00000 -0.00000 0.00001 0.00001 2.63833 R45 2.62063 0.00000 -0.00000 0.00000 -0.00000 2.62062 R46 2.04576 -0.00000 0.00000 -0.00001 -0.00001 2.04576 R47 2.62093 -0.00000 0.00000 -0.00001 -0.00001 2.62092 R48 2.62828 0.00000 -0.00000 0.00001 0.00001 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61804 -0.00000 0.00000 -0.00001 -0.00000 2.61803 R51 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55910 0.00000 -0.00000 0.00000 0.00000 1.55910 A2 1.86093 0.00000 0.00001 0.00001 0.00002 1.86095 A3 1.91420 -0.00000 0.00000 0.00001 0.00001 1.91420 A4 2.10303 0.00001 -0.00001 0.00001 -0.00001 2.10302 A5 2.26252 -0.00001 0.00001 -0.00002 -0.00001 2.26251 A6 1.77508 -0.00000 -0.00000 -0.00001 -0.00002 1.77506 A7 1.77927 0.00000 -0.00001 -0.00000 -0.00001 1.77926 A8 1.95581 0.00000 0.00000 0.00000 0.00001 1.95581 A9 2.02357 -0.00000 0.00001 0.00001 0.00002 2.02358 A10 2.11382 0.00000 -0.00000 -0.00000 -0.00000 2.11382 A11 2.14576 0.00000 -0.00000 -0.00001 -0.00001 2.14575 A12 1.93259 -0.00000 0.00000 -0.00000 0.00000 1.93259 A13 2.14066 0.00000 -0.00000 0.00003 0.00002 2.14069 A14 2.20988 -0.00000 -0.00000 -0.00003 -0.00003 2.20985 A15 1.95769 -0.00001 -0.00000 -0.00001 -0.00001 1.95768 A16 1.90253 -0.00000 0.00000 -0.00003 -0.00003 1.90250 A17 1.86096 0.00000 -0.00001 0.00001 -0.00000 1.86096 A18 1.93066 0.00000 0.00001 -0.00001 -0.00001 1.93065 A19 1.91628 0.00000 0.00000 0.00003 0.00003 1.91631 A20 1.89344 0.00000 0.00000 0.00002 0.00002 1.89346 A21 1.91632 0.00000 -0.00000 0.00001 0.00001 1.91633 A22 1.92767 0.00000 -0.00001 0.00002 0.00001 1.92768 A23 1.86365 -0.00000 0.00000 -0.00001 -0.00001 1.86364 A24 1.91229 -0.00000 0.00000 0.00000 0.00001 1.91229 A25 1.91172 -0.00000 0.00000 -0.00001 -0.00000 1.91172 A26 1.93167 -0.00000 0.00000 -0.00001 -0.00001 1.93166 A27 1.93625 -0.00000 -0.00001 0.00001 -0.00000 1.93625 A28 1.93088 0.00001 -0.00002 0.00006 0.00004 1.93091 A29 1.88257 -0.00000 0.00000 -0.00002 -0.00001 1.88256 A30 1.92283 -0.00001 0.00002 -0.00004 -0.00003 1.92281 A31 1.90459 0.00000 0.00000 0.00000 0.00000 1.90460 A32 1.88538 -0.00000 0.00000 -0.00000 -0.00000 1.88537 A33 1.92287 -0.00000 0.00002 -0.00003 -0.00001 1.92286 A34 1.93499 0.00000 -0.00000 0.00001 0.00001 1.93500 A35 1.93139 0.00001 -0.00001 0.00003 0.00002 1.93141 A36 1.89487 0.00000 -0.00000 -0.00000 -0.00000 1.89487 A37 1.88983 -0.00000 0.00000 -0.00002 -0.00002 1.88982 A38 1.88869 -0.00000 -0.00000 0.00000 0.00000 1.88870 A39 1.98619 -0.00000 0.00000 -0.00000 -0.00000 1.98619 A40 2.13303 0.00001 -0.00000 0.00002 0.00001 2.13304 A41 2.16394 -0.00000 0.00000 -0.00001 -0.00001 2.16393 A42 1.93255 -0.00000 0.00000 -0.00001 -0.00000 1.93254 A43 2.10359 0.00000 -0.00000 0.00002 0.00001 2.10361 A44 2.24690 -0.00000 -0.00000 -0.00001 -0.00001 2.24689 A45 1.99110 0.00000 -0.00000 0.00000 0.00000 1.99110 A46 2.08882 -0.00000 0.00000 -0.00001 -0.00000 2.08882 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11582 -0.00000 0.00000 -0.00001 -0.00000 2.11582 A49 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A50 2.06996 0.00000 -0.00000 0.00001 0.00001 2.06996 A51 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A52 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A53 2.07576 0.00000 0.00000 0.00001 0.00001 2.07576 A54 2.09312 0.00000 -0.00000 0.00001 0.00001 2.09312 A55 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A56 2.08845 -0.00000 -0.00000 -0.00000 -0.00001 2.08844 A57 2.09650 0.00000 -0.00000 0.00001 0.00001 2.09651 A58 2.09961 -0.00000 -0.00000 0.00000 0.00000 2.09961 A59 2.08708 -0.00000 0.00000 -0.00001 -0.00001 2.08707 A60 2.09421 0.00000 -0.00000 0.00001 0.00001 2.09422 A61 2.08852 -0.00000 -0.00000 -0.00001 -0.00001 2.08851 A62 2.10046 -0.00000 0.00000 -0.00000 0.00000 2.10046 A63 2.11025 -0.00000 0.00000 -0.00001 -0.00001 2.11024 A64 2.07959 0.00000 -0.00000 0.00001 0.00000 2.07959 A65 2.09333 0.00000 0.00000 0.00000 0.00001 2.09333 A66 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A67 2.13638 -0.00000 -0.00000 -0.00001 -0.00001 2.13637 A68 2.04271 0.00000 0.00000 0.00000 0.00001 2.04271 A69 2.09344 -0.00000 -0.00000 -0.00001 -0.00001 2.09343 A70 2.08801 -0.00000 0.00000 -0.00000 0.00000 2.08801 A71 2.10169 0.00000 -0.00000 0.00001 0.00001 2.10169 A72 2.07117 0.00000 -0.00000 -0.00000 -0.00000 2.07117 A73 2.07489 -0.00000 0.00000 -0.00001 -0.00001 2.07488 A74 2.13712 0.00000 0.00000 0.00001 0.00001 2.13713 A75 2.06318 -0.00000 -0.00000 -0.00001 -0.00001 2.06317 A76 2.09885 0.00000 0.00000 0.00001 0.00001 2.09886 A77 2.12116 0.00000 -0.00000 0.00000 -0.00000 2.12116 A78 2.08093 0.00000 0.00000 0.00000 0.00000 2.08094 A79 2.12087 0.00000 -0.00000 0.00000 0.00000 2.12087 A80 2.08138 -0.00000 0.00000 -0.00001 -0.00000 2.08138 A81 2.08167 -0.00000 -0.00000 -0.00000 -0.00000 2.08167 A82 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 A83 2.14899 -0.00000 -0.00000 -0.00000 -0.00001 2.14899 A84 3.14012 -0.00000 0.00000 -0.00002 -0.00002 3.14010 A85 3.14300 0.00001 -0.00009 0.00021 0.00012 3.14313 D1 -0.00045 -0.00000 -0.00001 -0.00007 -0.00007 -0.00052 D2 3.13388 -0.00000 0.00003 -0.00004 -0.00002 3.13387 D3 0.00456 0.00000 0.00000 0.00007 0.00008 0.00464 D4 -3.12024 0.00000 0.00001 0.00002 0.00003 -3.12021 D5 1.19084 0.00000 -0.00000 0.00006 0.00006 1.19090 D6 -0.91988 0.00000 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0.00000 -0.00001 -0.00000 -0.00083 D116 3.13916 0.00000 -0.00000 0.00001 0.00001 3.13917 D117 0.00049 0.00000 -0.00000 0.00001 0.00001 0.00050 D118 3.13979 0.00000 -0.00001 0.00003 0.00002 3.13981 D119 -3.13948 -0.00000 0.00000 -0.00001 -0.00001 -3.13948 D120 -0.00018 0.00000 -0.00000 0.00001 0.00001 -0.00017 D121 3.12647 0.00000 -0.00000 0.00003 0.00003 3.12650 D122 0.00012 -0.00000 -0.00000 -0.00001 -0.00002 0.00010 D123 -0.01288 0.00000 0.00000 0.00001 0.00001 -0.01287 D124 -3.13923 -0.00000 0.00000 -0.00003 -0.00003 -3.13926 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000761 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-6.310026D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937805 8.032383 6.702946 2 9 0 -2.025662 10.800239 2.879981 3 9 0 2.343399 9.523542 -0.077984 4 8 0 1.114456 8.395501 4.410524 5 7 0 1.137768 11.172671 5.045294 6 7 0 2.197275 10.901595 5.851879 7 7 0 2.707133 12.561647 4.380068 8 7 0 -0.473102 7.344006 6.498517 9 7 0 3.683669 4.169170 12.060965 10 6 0 3.100719 11.764688 5.408318 11 6 0 1.466769 12.152908 4.176459 12 6 0 -0.068994 10.381666 5.128962 13 6 0 -0.038764 9.165361 4.168619 14 6 0 -1.325209 8.302074 4.376565 15 6 0 -1.316959 7.079582 3.458889 16 6 0 -1.448031 7.872947 5.808629 17 6 0 -2.168620 7.340617 8.068502 18 6 0 -0.857024 7.038083 7.787018 19 6 0 2.911938 4.660752 11.333673 20 6 0 0.108188 6.433835 8.706790 21 6 0 -0.194393 6.256501 10.066093 22 6 0 0.717989 5.676419 10.929252 23 6 0 1.969311 5.258517 10.448504 24 6 0 2.284525 5.435020 9.093084 25 6 0 1.362663 6.015539 8.237825 26 6 0 0.053234 9.654110 2.732152 27 6 0 1.166586 9.346389 1.948644 28 6 0 1.258463 9.835125 0.654101 29 6 0 0.275315 10.633305 0.088499 30 6 0 -0.839833 10.947461 0.858018 31 6 0 -0.929412 10.457675 2.150855 32 1 0 4.084042 11.822830 5.854212 33 1 0 0.775594 12.532323 3.435152 34 1 0 1.001368 7.993249 5.289311 35 1 0 -2.190996 8.926159 4.134648 36 1 0 -2.717368 7.181513 8.985523 37 1 0 -1.152063 6.585799 10.457751 38 1 0 0.475188 5.546025 11.978477 39 1 0 3.251300 5.113437 8.720395 40 1 0 1.604992 6.146281 7.188807 41 1 0 1.958637 8.734330 2.360944 42 1 0 0.384703 10.997835 -0.926252 43 1 0 -1.639367 11.568384 0.470142 44 1 0 -0.928906 11.020586 4.913728 45 1 0 -0.144734 10.035385 6.162357 46 1 0 -0.428315 6.472891 3.647591 47 1 0 -2.202096 6.461485 3.626125 48 1 0 -1.306932 7.385168 2.409406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807087 0.000000 3 F 8.723284 5.428463 0.000000 4 O 4.669890 4.240952 4.788473 0.000000 5 N 5.405508 3.851568 5.515537 2.848886 0.000000 6 N 5.943546 5.164848 6.089635 3.087152 1.358903 7 N 7.601007 5.268033 5.407089 4.460305 2.198792 8 N 2.567180 5.239255 7.478865 2.825897 4.400617 9 N 9.352898 12.682981 13.334906 9.109994 10.234759 10 C 7.215949 5.796761 5.974594 4.036367 2.082173 11 C 6.539276 3.963287 5.077630 3.781140 1.350548 12 C 4.028229 3.010260 5.802440 2.421066 1.445326 13 C 4.013837 2.877704 4.882277 1.407522 2.486379 14 C 2.843457 2.995200 5.898617 2.441690 3.841066 15 C 3.749517 3.831538 5.646294 2.923873 5.029488 16 C 1.744892 4.180869 7.193860 2.965485 4.261129 17 C 1.713163 6.237802 9.564973 5.027144 5.895475 18 C 2.548233 6.292737 8.847512 4.138844 5.347061 19 C 8.187247 11.555869 12.417563 8.069033 9.224775 20 C 3.981057 7.587522 9.576780 4.828935 6.076443 21 C 4.689437 8.697086 10.955193 6.186588 7.152049 22 C 6.064409 9.928339 11.772916 7.074208 8.062628 23 C 6.767815 10.195736 11.363861 6.857744 8.053779 24 C 6.303315 9.271782 10.041313 5.662144 7.114794 25 C 4.991747 7.942329 9.078580 4.513764 6.069501 26 C 5.229103 2.378503 3.627501 2.351005 2.972014 27 C 6.416855 3.629259 2.350211 2.639651 3.595189 28 C 7.579384 4.083071 1.345407 4.025415 4.591968 29 C 7.799990 3.621427 2.352926 4.938807 5.060094 30 C 6.860201 2.348660 3.610624 4.790829 4.636260 31 C 5.535089 1.360419 4.068368 3.679139 3.627979 32 H 8.024597 6.871698 6.596022 4.759124 3.123713 33 H 6.687097 3.339965 4.883943 4.263739 2.138312 34 H 4.185328 4.779851 5.740270 0.973069 3.191688 35 H 2.820056 2.261349 6.218028 3.359124 4.117859 36 H 2.445962 7.131008 10.641599 6.089931 6.805646 37 H 4.402277 8.714774 11.482608 6.706794 7.455026 38 H 6.757346 10.800169 12.832346 8.111849 8.953613 39 H 7.134098 9.710637 9.883561 5.823490 7.395113 40 H 4.942717 7.308006 8.047197 3.608112 5.484300 41 H 6.581858 4.517967 2.592155 2.242370 3.718207 42 H 8.833891 4.509581 2.594145 5.982129 6.021382 43 H 7.282656 2.558631 4.510460 5.759977 5.366664 44 H 4.020737 2.321111 6.153561 3.364464 2.076435 45 H 3.479295 3.859648 6.737555 2.709927 2.045987 46 H 4.250265 4.676183 5.555968 2.580434 5.147245 47 H 3.532112 4.405978 6.614994 3.918573 5.946764 48 H 4.638224 3.521466 4.907613 3.299752 5.222034 6 7 8 9 10 6 N 0.000000 7 N 2.276391 0.000000 8 N 4.495052 6.467263 0.000000 9 N 9.278344 11.418559 7.635389 0.000000 10 C 1.325853 1.359174 5.788191 10.113824 0.000000 11 C 2.215052 1.321751 5.681601 11.437664 2.082783 12 C 2.434936 3.608330 3.356540 10.036447 3.469564 13 C 3.293591 4.372576 2.989048 10.055226 4.260248 14 C 4.619736 5.865472 2.479246 10.060804 5.713410 15 C 5.716994 6.862574 3.165652 10.366894 6.728029 16 C 4.739498 6.425736 1.306221 8.896293 5.999752 17 C 6.054339 8.039693 2.310767 7.761902 7.376647 18 C 5.291525 7.404072 1.378847 6.864050 6.607779 19 C 8.337202 10.527047 6.483601 1.168835 9.252642 20 C 5.698744 7.938836 2.458206 5.400303 6.946449 21 C 6.712420 8.972436 3.740046 4.834856 7.930496 22 C 7.434412 9.708495 4.881696 3.513948 8.557169 23 C 7.281845 9.523970 5.090878 2.593402 8.307455 24 C 6.355822 8.554527 4.240343 3.516859 7.369421 25 C 5.501169 7.716309 2.856580 4.838652 6.639252 26 C 3.985703 4.267619 4.449620 11.414526 4.572042 27 C 4.326226 4.315437 5.234449 11.636080 4.643101 28 C 5.388471 4.838946 6.584921 12.965386 5.451578 29 C 6.081320 5.296206 7.243476 14.026470 6.128899 30 C 5.845064 5.252752 6.703328 13.853279 6.074623 31 C 4.865266 4.756106 5.367058 12.610951 5.344278 32 H 2.099659 2.148216 6.422036 9.862180 1.081261 33 H 3.243612 2.150481 6.153216 12.361387 3.144655 34 H 3.194551 4.960506 2.014387 8.226398 4.318008 35 H 5.109613 6.104806 3.322987 10.952951 6.138544 36 H 6.914655 8.920833 3.353854 7.714003 8.225085 37 H 7.145504 9.356409 4.087958 5.638678 8.390698 38 H 8.317627 10.579998 5.844823 3.492404 9.419775 39 H 6.545389 8.637731 4.876817 3.498284 7.431801 40 H 4.975056 7.089475 2.495901 5.654007 6.080611 41 H 4.115897 4.391522 4.996585 10.858492 4.446787 42 H 7.016961 5.999685 8.319465 15.039337 6.934810 43 H 6.642855 5.930105 7.452975 14.745517 6.847812 44 H 3.266083 3.985027 4.029460 10.922488 4.127491 45 H 2.516292 4.206150 2.732096 9.157660 3.753935 46 H 5.600539 6.887707 2.981381 9.643673 6.599800 47 H 6.634985 7.866443 3.466829 10.537716 7.708438 48 H 6.041138 6.840479 4.173464 11.331432 6.899352 11 12 13 14 15 11 C 0.000000 12 C 2.530441 0.000000 13 C 3.345464 1.550023 0.000000 14 C 4.760684 2.543400 1.563153 0.000000 15 C 5.831182 3.905166 2.547150 1.528621 0.000000 16 C 5.429374 2.942339 2.519127 1.500014 2.483522 17 C 7.177897 4.722002 4.803651 3.907191 4.694890 18 C 6.678142 4.343477 4.276408 3.667159 4.352696 19 C 10.461674 8.950601 8.963043 8.922668 9.259942 20 C 7.421417 5.330817 5.298851 4.929076 5.476175 21 C 8.497933 6.434903 6.577681 6.150922 6.752241 22 C 9.386469 7.510131 7.645362 7.348907 7.868685 23 C 9.334009 7.661519 7.663730 7.548877 7.935400 24 C 8.364924 6.761851 6.600263 6.595130 6.886177 25 C 7.360220 5.547769 5.333274 5.230892 5.581290 26 C 3.213735 2.507784 1.520124 2.536179 3.005624 27 C 3.595806 3.565514 2.532574 3.632415 3.686089 28 C 4.221672 4.699493 3.805682 4.783549 4.700282 29 C 4.521080 5.058472 4.347514 5.136518 5.150127 30 C 4.217294 4.376675 3.844174 4.428751 4.685367 31 C 3.566310 3.100842 2.556306 3.123629 3.643166 32 H 3.126328 4.455407 5.186607 6.621115 7.576727 33 H 1.082227 2.864899 3.540845 4.816081 5.840524 34 H 4.331028 2.622198 1.926570 2.518221 3.091904 35 H 4.877796 2.758632 2.165750 1.094346 2.151845 36 H 8.083865 5.668150 5.857741 4.943304 5.702212 37 H 8.792361 6.631564 6.888161 6.321108 7.018196 38 H 10.271593 8.402108 8.623087 8.284100 8.840077 39 H 8.566566 7.188670 6.925408 7.069703 7.240039 40 H 6.721080 4.998368 4.575840 4.598068 4.829197 41 H 3.901885 3.806170 2.728202 3.877270 3.830562 42 H 5.342539 6.103370 5.430930 6.189572 6.121914 43 H 4.870989 5.057566 4.692034 5.101726 5.402397 44 H 2.750451 1.092700 2.188470 2.799270 4.218845 45 H 3.320337 1.092498 2.177881 2.754441 4.173682 46 H 6.011127 4.195485 2.769949 2.163731 1.092415 47 H 6.793801 4.709189 3.505032 2.172523 1.092465 48 H 5.791998 4.231723 2.805738 2.170430 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227176 1.375152 0.000000 19 C 7.736514 6.607200 5.695221 0.000000 20 C 3.590571 2.532492 1.463807 4.231472 0.000000 21 C 4.723401 3.010523 2.498827 3.715167 1.403819 22 C 5.978058 4.391578 3.769408 2.451234 2.425877 23 C 6.327869 5.207881 4.270660 1.424568 2.806906 24 C 5.537429 4.950916 3.760978 2.452219 2.425551 25 C 4.153428 3.775508 2.485123 3.717523 1.403071 26 C 3.858892 6.226197 5.764012 10.348526 6.787451 27 C 4.889452 7.252544 6.596202 10.633918 7.434764 28 C 6.143647 8.540539 7.948410 11.981710 8.816898 29 C 6.580986 8.971904 8.571756 13.002965 9.588452 30 C 5.859274 8.171051 7.955788 12.780370 9.103559 31 C 4.508779 6.802223 6.592812 11.518873 7.761970 32 H 6.797609 8.005566 7.144486 9.093607 7.279140 33 H 5.682225 7.555801 7.196586 11.353952 8.088705 34 H 2.506735 4.265988 3.256455 7.161713 3.861179 35 H 2.112691 4.241421 4.322513 9.801000 5.692311 36 H 3.490266 1.080447 2.217626 6.599783 2.936065 37 H 4.833083 2.704006 2.724780 4.581391 2.162681 38 H 6.868797 5.049573 4.644283 2.671560 3.409814 39 H 6.178753 5.895831 4.631823 2.673819 3.409221 40 H 3.769247 4.054683 2.686018 4.592909 2.151135 41 H 4.922794 7.180035 6.344090 9.900136 6.999014 42 H 7.647383 10.039936 9.651041 14.030371 10.663117 43 H 6.495560 8.711440 8.641316 13.654525 9.862043 44 H 3.313302 5.003165 4.911343 9.819127 6.041619 45 H 2.549479 3.871857 3.482915 8.060548 4.416930 46 H 2.769488 4.829707 4.199773 8.574206 5.087716 47 H 2.706318 4.528654 4.410749 9.423496 5.581337 48 H 3.436940 5.724497 5.407550 10.240305 6.524158 21 22 23 24 25 21 C 0.000000 22 C 1.383467 0.000000 23 C 2.413260 1.404124 0.000000 24 C 2.786865 2.425659 1.402739 0.000000 25 C 2.413514 2.788258 2.414168 1.385027 0.000000 26 C 8.086518 9.135447 9.084860 7.952411 6.728020 27 C 8.791624 9.711913 9.465870 8.221413 7.119467 28 C 10.173639 11.098003 10.834250 9.572365 8.491936 29 C 10.905476 11.928479 11.793543 10.589695 9.429613 30 C 10.354243 11.473468 11.499252 10.390618 9.145294 31 C 8.991168 10.130874 10.211994 9.151557 7.876381 32 H 8.187122 8.652440 8.286725 7.384624 6.841940 33 H 9.181296 10.157178 10.174493 9.201129 8.116575 34 H 5.221474 6.103847 5.918864 4.760223 3.568699 35 H 6.804083 8.074011 8.403840 7.536871 6.159242 36 H 2.896322 4.224343 5.272873 5.299127 4.308735 37 H 1.085801 2.132224 3.391863 3.872563 3.402515 38 H 2.147167 1.084817 2.157749 3.407567 3.873052 39 H 3.871731 3.407882 2.156596 1.084881 2.147932 40 H 3.395396 3.872787 3.398011 2.143345 1.084554 41 H 8.375232 9.181826 8.802842 7.504223 6.502672 42 H 11.985294 12.999290 12.838841 11.616425 10.476641 43 H 11.062835 12.233780 12.345229 11.285841 10.009154 44 H 7.055698 8.213338 8.499108 7.680606 6.430506 45 H 5.433377 6.516761 6.757123 5.971082 4.768541 46 H 6.426408 7.414242 7.312711 6.171716 4.948437 47 H 6.748783 7.904359 8.086571 7.146400 5.845866 48 H 7.818983 8.922327 8.937758 7.834105 6.555387 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.409074 1.386775 0.000000 29 C 2.827904 2.431184 1.386930 0.000000 30 C 2.445956 2.789017 2.383635 1.390830 0.000000 31 C 1.396143 2.380978 2.722983 2.394895 1.385404 32 H 5.540579 5.467886 6.243078 7.011762 7.069143 33 H 3.049610 3.537338 3.904136 3.880287 3.429725 34 H 3.193193 3.608094 4.994374 5.877541 5.635046 35 H 2.744718 4.028469 4.983893 5.036701 4.080148 36 H 7.272869 8.324029 9.605284 10.001402 9.152259 37 H 8.399534 9.241315 10.605673 11.222348 10.548766 38 H 10.126645 10.747947 12.134718 12.934138 12.432595 39 H 8.167276 8.253516 9.556717 10.669351 10.610852 40 H 5.880017 6.155664 7.511993 8.503869 8.313085 41 H 2.148104 1.082567 2.148326 3.406418 3.871455 42 H 3.911443 3.406412 2.147759 1.083775 2.164635 43 H 3.412628 3.872545 3.381633 2.164724 1.084088 44 H 2.755201 3.998219 4.932983 4.988283 4.057348 45 H 3.457004 4.466504 5.687702 6.117655 5.426883 46 H 3.345157 3.699611 4.807371 5.520079 5.288936 47 H 4.009808 4.741797 5.673609 6.004702 5.444461 48 H 2.665017 3.190138 3.957857 4.294241 3.913427 31 32 33 34 35 31 C 0.000000 32 H 6.380691 0.000000 33 H 2.976681 4.159454 0.000000 34 H 4.432968 4.948503 4.908367 0.000000 35 H 2.805809 7.122057 4.721690 3.520618 0.000000 36 H 7.787343 8.809433 8.463957 5.305647 5.181877 37 H 9.167634 8.719854 9.401803 5.773296 6.821899 38 H 11.076072 9.483076 11.040245 7.142179 8.947598 39 H 9.444474 7.343324 9.439427 5.012769 8.073692 40 H 7.098752 6.336406 7.453815 2.717304 5.609379 41 H 3.369700 5.124363 4.120468 3.168738 4.516888 42 H 3.389286 7.767910 4.639967 6.931164 6.044731 43 H 2.136002 7.861957 3.943666 6.555872 4.551290 44 H 2.819634 5.163115 2.716037 3.609957 2.566410 45 H 4.109282 4.601354 3.810426 2.499216 3.086936 46 H 4.286003 7.338419 6.181524 2.655320 3.059868 47 H 4.445861 8.557098 6.764479 3.921054 2.516612 48 H 3.106391 7.786021 5.646438 3.740570 2.476426 36 37 38 39 40 36 H 0.000000 37 H 2.229913 0.000000 38 H 4.671725 2.457983 0.000000 39 H 6.322359 4.957404 4.302212 0.000000 40 H 4.794027 4.298898 4.957590 2.474441 0.000000 41 H 8.255986 8.935934 10.240257 7.431316 5.489201 42 H 11.064829 12.305415 14.009371 11.657672 9.533146 43 H 9.639421 11.172106 13.159860 11.560780 9.223097 44 H 5.875082 7.103050 9.047263 8.176750 5.946047 45 H 4.767944 5.600425 7.373324 6.504012 4.386374 46 H 5.851105 6.849441 8.430840 6.412568 4.096490 47 H 5.432043 6.912968 8.818600 7.583426 5.223598 48 H 6.728754 8.089428 9.905833 8.109675 5.732087 41 42 43 44 45 41 H 0.000000 42 H 4.290266 0.000000 43 H 4.955060 2.524342 0.000000 44 H 4.481248 5.985939 4.533243 0.000000 45 H 4.535158 7.173214 6.081556 1.773308 0.000000 46 H 3.530879 6.485072 6.125918 4.747128 4.369878 47 H 4.906955 6.927781 6.029702 4.905541 4.841278 48 H 3.533628 5.199962 4.622829 4.430666 4.739093 46 47 48 46 H 0.000000 47 H 1.773947 0.000000 48 H 1.771248 1.770570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372217 0.0717854 0.0647776 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7412165193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000104 0.000069 -0.000073 Rot= 1.000000 -0.000002 -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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1644 1450. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 145. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 6 cycles NFock= 6 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 0.000001683 -0.000003506 -0.000002265 2 9 -0.000003061 0.000000240 0.000001047 3 9 -0.000003303 0.000003733 0.000002305 4 8 0.000002572 0.000003129 0.000001434 5 7 -0.000011969 -0.000004759 0.000005588 6 7 0.000001035 0.000007209 -0.000003147 7 7 -0.000004285 -0.000002373 0.000005276 8 7 0.000002366 -0.000000378 -0.000001905 9 7 -0.000000013 0.000000063 -0.000002923 10 6 0.000007341 0.000003424 0.000002566 11 6 -0.000002986 -0.000000859 -0.000001790 12 6 0.000001865 0.000003851 -0.000002592 13 6 -0.000004466 -0.000004001 0.000005212 14 6 0.000008351 0.000006395 0.000001432 15 6 -0.000004881 -0.000003058 -0.000001915 16 6 -0.000007129 -0.000000938 0.000001630 17 6 0.000000483 -0.000002622 0.000001488 18 6 -0.000000457 -0.000000824 -0.000001431 19 6 0.000003159 0.000000403 0.000000296 20 6 -0.000000220 -0.000001071 -0.000001106 21 6 0.000001800 -0.000002645 0.000003475 22 6 -0.000002923 0.000000448 -0.000002822 23 6 0.000003533 -0.000002175 -0.000000576 24 6 -0.000001816 0.000001551 -0.000002512 25 6 0.000005742 -0.000002671 -0.000001896 26 6 0.000002930 -0.000000698 -0.000002631 27 6 -0.000001047 -0.000000245 0.000002014 28 6 0.000002472 0.000002318 -0.000004756 29 6 0.000000717 0.000001532 0.000000628 30 6 -0.000001715 0.000000593 0.000003543 31 6 -0.000000822 0.000002290 -0.000005008 32 1 -0.000001069 0.000002112 0.000001904 33 1 -0.000001344 0.000001664 0.000001002 34 1 -0.000001281 0.000000167 -0.000002670 35 1 0.000000188 -0.000000719 -0.000000333 36 1 0.000001004 -0.000003191 -0.000000163 37 1 0.000000919 -0.000001743 -0.000000614 38 1 0.000000766 -0.000002089 0.000000294 39 1 0.000003176 0.000000259 -0.000001404 40 1 0.000001572 -0.000000051 -0.000000229 41 1 -0.000000506 0.000002412 0.000001559 42 1 -0.000000671 0.000001537 0.000001008 43 1 -0.000001839 0.000000267 0.000001190 44 1 -0.000002341 -0.000002085 0.000002143 45 1 -0.000001366 -0.000001516 0.000000371 46 1 0.000003300 0.000000784 -0.000000101 47 1 0.000003105 -0.000000323 -0.000000680 48 1 0.000001430 -0.000001846 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011969 RMS 0.000002832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006834 RMS 0.000001553 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.88D-09 DEPred=-6.31D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.55D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00272 0.00368 0.00582 0.00862 Eigenvalues --- 0.00968 0.01198 0.01247 0.01503 0.01622 Eigenvalues --- 0.01631 0.01805 0.01884 0.02044 0.02047 Eigenvalues --- 0.02123 0.02132 0.02153 0.02172 0.02173 Eigenvalues --- 0.02176 0.02201 0.02209 0.02216 0.02230 Eigenvalues --- 0.02237 0.02238 0.02253 0.02259 0.02270 Eigenvalues --- 0.02313 0.02419 0.02452 0.02492 0.03201 Eigenvalues --- 0.04470 0.04578 0.04745 0.05010 0.05479 Eigenvalues --- 0.05578 0.05655 0.05867 0.05946 0.06388 Eigenvalues --- 0.07162 0.08376 0.08597 0.09558 0.12675 Eigenvalues --- 0.15400 0.15745 0.15898 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16026 0.16205 0.16448 0.16772 Eigenvalues --- 0.18911 0.19356 0.20571 0.22042 0.22377 Eigenvalues --- 0.22546 0.22988 0.23287 0.23520 0.23910 Eigenvalues --- 0.24439 0.24564 0.24850 0.24879 0.24992 Eigenvalues --- 0.25008 0.25189 0.25420 0.26089 0.26321 Eigenvalues --- 0.26606 0.29024 0.29605 0.29759 0.30061 Eigenvalues --- 0.31510 0.33440 0.34240 0.34465 0.34517 Eigenvalues --- 0.34551 0.34620 0.34949 0.35111 0.35297 Eigenvalues --- 0.35396 0.35457 0.35483 0.35524 0.35541 Eigenvalues --- 0.35710 0.35812 0.35985 0.36407 0.37075 Eigenvalues --- 0.39149 0.39837 0.41476 0.42062 0.42274 Eigenvalues --- 0.42935 0.43381 0.44671 0.45190 0.46183 Eigenvalues --- 0.46602 0.46683 0.46900 0.47130 0.47553 Eigenvalues --- 0.47749 0.47999 0.49425 0.50850 0.51451 Eigenvalues --- 0.52423 0.53438 0.54219 0.55354 0.58471 Eigenvalues --- 0.63727 0.66571 1.22477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.97401103D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58121 -0.58121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013408 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29737 -0.00000 0.00000 -0.00001 -0.00001 3.29736 R2 3.23741 0.00000 0.00000 0.00001 0.00001 3.23742 R3 2.57082 0.00000 -0.00000 0.00000 0.00000 2.57082 R4 2.54245 -0.00000 0.00001 -0.00001 0.00000 2.54245 R5 2.65983 -0.00000 0.00001 -0.00000 0.00001 2.65984 R6 1.83883 -0.00000 -0.00000 -0.00000 -0.00000 1.83883 R7 2.56795 0.00000 0.00001 0.00000 0.00001 2.56797 R8 2.55217 0.00000 -0.00001 0.00000 -0.00000 2.55216 R9 2.73127 -0.00000 -0.00000 0.00000 -0.00000 2.73127 R10 2.50550 0.00000 -0.00000 0.00000 -0.00000 2.50550 R11 2.56847 -0.00000 -0.00000 -0.00000 -0.00001 2.56846 R12 2.49775 0.00000 -0.00000 0.00000 0.00000 2.49775 R13 2.46840 -0.00000 -0.00001 0.00000 -0.00000 2.46840 R14 2.60564 -0.00000 -0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 -0.00000 -0.00000 0.00000 -0.00000 2.20877 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 0.00000 2.04511 R18 2.92912 0.00000 -0.00002 0.00000 -0.00001 2.92911 R19 2.06490 -0.00000 0.00001 -0.00000 0.00000 2.06491 R20 2.06452 0.00000 0.00000 -0.00000 0.00000 2.06453 R21 2.95393 -0.00000 0.00001 -0.00002 -0.00001 2.95392 R22 2.87262 0.00000 -0.00000 0.00001 0.00001 2.87262 R23 2.88868 0.00000 0.00000 0.00001 0.00001 2.88869 R24 2.83462 0.00000 -0.00000 0.00000 -0.00000 2.83461 R25 2.06801 -0.00000 0.00001 -0.00000 0.00000 2.06802 R26 2.06437 0.00000 -0.00000 0.00000 0.00000 2.06437 R27 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R31 2.76619 0.00000 -0.00000 0.00000 0.00000 2.76619 R32 2.69204 -0.00000 0.00001 -0.00000 0.00000 2.69205 R33 2.65283 0.00000 -0.00000 0.00001 0.00000 2.65283 R34 2.65142 0.00000 -0.00000 0.00001 0.00000 2.65142 R35 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 0.00000 0.00000 -0.00000 0.00000 2.05187 R37 2.65341 0.00000 -0.00000 0.00000 0.00000 2.65341 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65079 0.00000 -0.00000 0.00000 0.00000 2.65079 R40 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63833 0.00000 0.00000 0.00001 0.00001 2.63834 R45 2.62062 0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 -0.00000 -0.00000 -0.00001 2.62091 R48 2.62829 0.00000 0.00000 0.00000 0.00001 2.62829 R49 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R50 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000617 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-2.224723D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937818 8.032378 6.702962 2 9 0 -2.025717 10.800234 2.879879 3 9 0 2.343442 9.523488 -0.077923 4 8 0 1.114463 8.395653 4.410589 5 7 0 1.137672 11.172766 5.045372 6 7 0 2.197107 10.901765 5.852090 7 7 0 2.707172 12.561564 4.380084 8 7 0 -0.473105 7.344053 6.498514 9 7 0 3.683668 4.169004 12.060848 10 6 0 3.100636 11.764748 5.408489 11 6 0 1.466811 12.152844 4.176412 12 6 0 -0.069095 10.381763 5.128965 13 6 0 -0.038795 9.165450 4.168645 14 6 0 -1.325206 8.302119 4.376580 15 6 0 -1.316890 7.079590 3.458943 16 6 0 -1.448045 7.872991 5.808641 17 6 0 -2.168608 7.340616 8.068510 18 6 0 -0.857011 7.038103 7.787012 19 6 0 2.911955 4.660649 11.333582 20 6 0 0.108212 6.433837 8.706761 21 6 0 -0.194292 6.256645 10.066101 22 6 0 0.718087 5.676531 10.929239 23 6 0 1.969330 5.258456 10.448436 24 6 0 2.284468 5.434825 9.092981 25 6 0 1.362612 6.015375 8.237740 26 6 0 0.053221 9.654152 2.732160 27 6 0 1.166595 9.346412 1.948693 28 6 0 1.258486 9.835089 0.654127 29 6 0 0.275339 10.633221 0.088464 30 6 0 -0.839834 10.947392 0.857945 31 6 0 -0.929433 10.457671 2.150802 32 1 0 4.083919 11.822921 5.854471 33 1 0 0.775739 12.532194 3.434975 34 1 0 1.001337 7.993346 5.289345 35 1 0 -2.191013 8.926167 4.134632 36 1 0 -2.717342 7.181477 8.985534 37 1 0 -1.151893 6.586096 10.457801 38 1 0 0.475348 5.546247 11.978494 39 1 0 3.251186 5.113111 8.720253 40 1 0 1.604884 6.146012 7.188695 41 1 0 1.958649 8.734399 2.361051 42 1 0 0.384738 10.997696 -0.926305 43 1 0 -1.639381 11.568270 0.470021 44 1 0 -0.929000 11.020673 4.913664 45 1 0 -0.144901 10.035494 6.162360 46 1 0 -0.428203 6.472969 3.647679 47 1 0 -2.201982 6.461439 3.626208 48 1 0 -1.306869 7.385113 2.409439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807173 0.000000 3 F 8.723274 5.428464 0.000000 4 O 4.669896 4.240969 4.788438 0.000000 5 N 5.405484 3.851645 5.515628 2.848832 0.000000 6 N 5.943468 5.164938 6.089837 3.087173 1.358910 7 N 7.601000 5.268125 5.407036 4.460098 2.198795 8 N 2.567178 5.239305 7.478797 2.825892 4.400599 9 N 9.352897 12.683078 13.334784 9.109985 10.234827 10 C 7.215897 5.796865 5.974722 4.036271 2.082192 11 C 6.539301 3.963371 5.077535 3.780935 1.350547 12 C 4.028231 3.010294 5.802469 2.421055 1.445324 13 C 4.013844 2.877724 4.882273 1.407526 2.486372 14 C 2.843472 2.995231 5.898585 2.441698 3.841050 15 C 3.749516 3.831572 5.646245 2.923890 5.029485 16 C 1.744889 4.180922 7.193827 2.965497 4.261107 17 C 1.713167 6.237890 9.564930 5.027131 5.895441 18 C 2.548236 6.292810 8.847442 4.138826 5.347035 19 C 8.187249 11.555960 12.417442 8.069018 9.224822 20 C 3.981061 7.587598 9.576684 4.828909 6.076431 21 C 4.689442 8.697132 10.955071 6.186519 7.151930 22 C 6.064411 9.928393 11.772785 7.074146 8.062540 23 C 6.767815 10.195821 11.363745 6.857726 8.053808 24 C 6.303312 9.271890 10.041221 5.662173 7.114931 25 C 4.991748 7.942438 9.078498 4.513799 6.069637 26 C 5.229124 2.378510 3.627499 2.350996 2.972066 27 C 6.416850 3.629265 2.350212 2.639620 3.595251 28 C 7.579389 4.083071 1.345407 4.025385 4.592059 29 C 7.800022 3.621429 2.352922 4.938786 5.060204 30 C 6.860252 2.348657 3.610623 4.790818 4.636364 31 C 5.535143 1.360420 4.068368 3.679140 3.628060 32 H 8.024521 6.871807 6.596207 4.759057 3.123734 33 H 6.687196 3.340056 4.883693 4.263512 2.138321 34 H 4.185304 4.779875 5.740222 0.973068 3.191680 35 H 2.820087 2.261384 6.218013 3.359132 4.117863 36 H 2.445972 7.131113 10.641560 6.089916 6.805615 37 H 4.402281 8.714783 11.482470 6.706686 7.454800 38 H 6.757351 10.800209 12.832202 8.111767 8.953467 39 H 7.134098 9.710770 9.883488 5.823562 7.395344 40 H 4.942718 7.308142 8.047145 3.608222 5.484558 41 H 6.581824 4.517968 2.592166 2.242321 3.718228 42 H 8.833923 4.509581 2.594140 5.982104 6.021502 43 H 7.282721 2.558623 4.510460 5.759969 5.366776 44 H 4.020801 2.321134 6.153566 3.364455 2.076442 45 H 3.479239 3.859660 6.737591 2.709940 2.045983 46 H 4.250256 4.676194 5.555879 2.580419 5.147194 47 H 3.532098 4.406043 6.614953 3.918577 5.946757 48 H 4.638241 3.521521 4.907585 3.299795 5.222092 6 7 8 9 10 6 N 0.000000 7 N 2.276379 0.000000 8 N 4.495021 6.467174 0.000000 9 N 9.278395 11.418526 7.635395 0.000000 10 C 1.325853 1.359171 5.788119 10.113809 0.000000 11 C 2.215045 1.321753 5.681541 11.437678 2.082790 12 C 2.434951 3.608326 3.356572 10.036564 3.469578 13 C 3.293636 4.372487 2.989047 10.055251 4.260234 14 C 4.619738 5.865404 2.479228 10.060787 5.713380 15 C 5.717023 6.862479 3.165582 10.366767 6.727999 16 C 4.739462 6.425678 1.306219 8.896296 5.999700 17 C 6.054235 8.039653 2.310764 7.761895 7.376556 18 C 5.291450 7.403998 1.378845 6.864049 6.607686 19 C 8.337223 10.526990 6.483607 1.168833 9.252597 20 C 5.698686 7.938752 2.458206 5.400301 6.946353 21 C 6.712214 8.972251 3.740036 4.834856 7.930265 22 C 7.434246 9.708325 4.881689 3.513950 8.556963 23 C 7.281842 9.523902 5.090883 2.593402 8.307392 24 C 6.355977 8.554559 4.240355 3.516859 7.369500 25 C 5.501319 7.716342 2.856597 4.838651 6.639328 26 C 3.985818 4.267571 4.449607 11.414526 4.572099 27 C 4.326382 4.315350 5.234399 11.636017 4.643173 28 C 5.388657 4.838917 6.584871 12.965312 5.451702 29 C 6.081504 5.296256 7.243448 14.026431 6.129055 30 C 5.845218 5.252835 6.703325 13.853290 6.074770 31 C 4.865389 4.756151 5.367071 12.610989 5.344383 32 H 2.099665 2.148218 6.421956 9.862138 1.081263 33 H 3.243614 2.150472 6.153186 12.361419 3.144658 34 H 3.194597 4.960368 2.014361 8.226405 4.317954 35 H 5.109622 6.104799 3.322985 10.952961 6.138550 36 H 6.914537 8.920811 3.353848 7.713979 8.224992 37 H 7.145165 9.356134 4.087934 5.638682 8.390351 38 H 8.317383 10.579770 5.844814 3.492405 9.419493 39 H 6.545683 8.637851 4.876840 3.498279 7.432007 40 H 4.975382 7.089615 2.495935 5.654005 6.080838 41 H 4.116029 4.391353 4.996508 10.858388 4.446800 42 H 7.017159 5.999763 8.319432 15.039286 6.934990 43 H 6.643007 5.930241 7.452982 14.745551 6.847980 44 H 3.266087 3.985072 4.029532 10.922651 4.127525 45 H 2.516286 4.206170 2.732137 9.157827 3.753951 46 H 5.600528 6.887524 2.981286 9.643503 6.599703 47 H 6.634985 7.866362 3.466723 10.537518 7.708396 48 H 6.041236 6.840440 4.173414 11.331306 6.899392 11 12 13 14 15 11 C 0.000000 12 C 2.530433 0.000000 13 C 3.345360 1.550016 0.000000 14 C 4.760621 2.543387 1.563147 0.000000 15 C 5.831094 3.905165 2.547158 1.528628 0.000000 16 C 5.429338 2.942347 2.519131 1.500013 2.483499 17 C 7.177899 4.722018 4.803651 3.907194 4.694856 18 C 6.678110 4.343511 4.276407 3.667150 4.352630 19 C 10.461668 8.950703 8.963062 8.922651 9.259824 20 C 7.421382 5.330872 5.298851 4.929060 5.476085 21 C 8.497815 6.434873 6.577637 6.150901 6.752185 22 C 9.386368 7.510130 7.645329 7.348884 7.868611 23 C 9.333992 7.661608 7.663742 7.548860 7.935288 24 C 8.364986 6.762018 6.600318 6.595116 6.886030 25 C 7.360283 5.547938 5.333333 5.230881 5.581145 26 C 3.213653 2.507798 1.520128 2.536173 3.005626 27 C 3.595681 3.565531 2.532568 3.632389 3.686059 28 C 4.221597 4.699521 3.805679 4.783525 4.700247 29 C 4.521081 5.058509 4.347518 5.136508 5.150108 30 C 4.217339 4.376709 3.844180 4.428752 4.685367 31 C 3.566328 3.100870 2.556318 3.123640 3.643183 32 H 3.126337 4.455426 5.186611 6.621090 7.576706 33 H 1.082227 2.864908 3.540721 4.816028 5.840425 34 H 4.330902 2.622229 1.926569 2.518190 3.091844 35 H 4.877793 2.758621 2.165745 1.094348 2.151858 36 H 8.083890 5.668172 5.857745 4.943313 5.702180 37 H 8.792164 6.631443 6.888072 6.321078 7.018175 38 H 10.271446 8.402065 8.623034 8.284077 8.840024 39 H 8.566699 7.188903 6.925501 7.069698 7.239872 40 H 6.721230 4.998628 4.575957 4.598066 4.829015 41 H 3.901693 3.806166 2.728184 3.877231 3.830523 42 H 5.342562 6.103411 5.430932 6.189558 6.121886 43 H 4.871088 5.057604 4.692040 5.101730 5.402398 44 H 2.750502 1.092701 2.188463 2.799281 4.218863 45 H 3.320358 1.092500 2.177873 2.754400 4.173654 46 H 6.010958 4.195454 2.769927 2.163723 1.092417 47 H 6.793737 4.709185 3.505037 2.172532 1.092463 48 H 5.791956 4.231763 2.805783 2.170456 1.093116 16 17 18 19 20 16 C 0.000000 17 C 2.430976 0.000000 18 C 2.227176 1.375152 0.000000 19 C 7.736518 6.607196 5.695222 0.000000 20 C 3.590571 2.532493 1.463807 4.231472 0.000000 21 C 4.723393 3.010529 2.498824 3.715169 1.403820 22 C 5.978051 4.391578 3.769404 2.451238 2.425874 23 C 6.327870 5.207875 4.270658 1.424569 2.806904 24 C 5.537436 4.950905 3.760976 2.452220 2.425547 25 C 4.153438 3.775502 2.485126 3.717524 1.403072 26 C 3.858895 6.226203 5.764006 10.348521 6.787438 27 C 4.889429 7.252514 6.596153 10.633851 7.434700 28 C 6.143627 8.540518 7.948365 11.981633 8.816834 29 C 6.580984 8.971915 8.571740 13.002924 9.588421 30 C 5.859288 8.171091 7.955803 12.780377 9.103565 31 C 4.508804 6.802268 6.592841 11.518905 7.761994 32 H 6.797549 8.005443 7.144367 9.093531 7.279014 33 H 5.682225 7.555879 7.196606 11.353970 8.088714 34 H 2.506716 4.265954 3.256422 7.161713 3.861149 35 H 2.112696 4.241447 4.322525 9.801010 5.692320 36 H 3.490266 1.080448 2.217621 6.599764 2.936057 37 H 4.833063 2.704020 2.724772 4.581397 2.162680 38 H 6.868790 5.049578 4.644280 2.671563 3.409815 39 H 6.178770 5.895822 4.631826 2.673815 3.409221 40 H 3.769268 4.054676 2.686026 4.592910 2.151139 41 H 4.922750 7.179970 6.344006 9.900027 6.998910 42 H 7.647377 10.039946 9.651021 14.030318 10.663079 43 H 6.495580 8.711497 8.641347 13.654554 9.862068 44 H 3.313351 5.003249 4.911433 9.819276 6.041727 45 H 2.549455 3.871842 3.482951 8.060698 4.417010 46 H 2.769457 4.829655 4.199682 8.574046 5.087592 47 H 2.706272 4.528589 4.410644 9.423312 5.581199 48 H 3.436936 5.724479 5.407502 10.240190 6.524082 21 22 23 24 25 21 C 0.000000 22 C 1.383465 0.000000 23 C 2.413259 1.404125 0.000000 24 C 2.786862 2.425658 1.402739 0.000000 25 C 2.413518 2.788261 2.414169 1.385025 0.000000 26 C 8.086471 9.135405 9.084852 7.952435 6.728047 27 C 8.791530 9.711817 9.465802 8.221375 7.119434 28 C 10.173548 11.097908 10.834176 9.572315 8.491892 29 C 10.905421 11.928420 11.793504 10.589676 9.429600 30 C 10.354225 11.473450 11.499257 10.390644 9.145323 31 C 8.991163 10.130873 10.212022 9.151611 7.876438 32 H 8.186840 8.652180 8.286628 7.384696 6.842008 33 H 9.181248 10.157137 10.174506 9.201192 8.116643 34 H 5.221404 6.103791 5.918856 4.760262 3.568742 35 H 6.804084 8.074012 8.403849 7.536883 6.159257 36 H 2.896329 4.224337 5.272854 5.299098 4.308714 37 H 1.085802 2.132225 3.391864 3.872561 3.402518 38 H 2.147168 1.084819 2.157749 3.407567 3.873056 39 H 3.871731 3.407881 2.156594 1.084883 2.147932 40 H 3.395400 3.872789 3.398013 2.143344 1.084554 41 H 8.375095 9.181688 8.802732 7.504147 6.502601 42 H 11.985234 12.999225 12.838791 11.616393 10.476615 43 H 11.062839 12.233785 12.345255 11.285884 10.009199 44 H 7.055733 8.213397 8.499245 7.680805 6.430705 45 H 5.433354 6.516782 6.757256 5.971308 4.768768 46 H 6.426325 7.414136 7.312558 6.171519 4.948239 47 H 6.748702 7.904248 8.086396 7.146172 5.845642 48 H 7.818935 8.922258 8.937652 7.833968 6.555257 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409071 1.386777 0.000000 29 C 2.827904 2.431186 1.386927 0.000000 30 C 2.445956 2.789019 2.383634 1.390833 0.000000 31 C 1.396148 2.380982 2.722983 2.394897 1.385400 32 H 5.540659 5.467995 6.243246 7.011954 7.069311 33 H 3.049444 3.537091 3.903913 3.880159 3.429688 34 H 3.193180 3.608054 4.994336 5.877514 5.635034 35 H 2.744718 4.028457 4.983884 5.036705 4.080161 36 H 7.272883 8.324004 9.605270 10.001426 9.152314 37 H 8.399453 9.241193 10.605560 11.222271 10.548721 38 H 10.126588 10.747836 12.134610 12.934068 12.432566 39 H 8.167331 8.253508 9.556690 10.669351 10.610899 40 H 5.880086 6.155670 7.511981 8.503882 8.313140 41 H 2.148097 1.082566 2.148333 3.406422 3.871457 42 H 3.911442 3.406413 2.147756 1.083774 2.164638 43 H 3.412627 3.872547 3.381634 2.164730 1.084089 44 H 2.755195 3.998214 4.932987 4.988297 4.057361 45 H 3.457014 4.466525 5.687731 6.117687 5.426906 46 H 3.345126 3.699541 4.807299 5.520025 5.288905 47 H 4.009823 4.741775 5.673589 6.004708 5.444493 48 H 2.665058 3.190142 3.957847 4.294242 3.913450 31 32 33 34 35 31 C 0.000000 32 H 6.380812 0.000000 33 H 2.976636 4.159456 0.000000 34 H 4.432970 4.948467 4.908230 0.000000 35 H 2.805828 7.122063 4.721712 3.520598 0.000000 36 H 7.787402 8.809297 8.464071 5.305611 5.181912 37 H 9.167596 8.719444 9.401699 5.773187 6.821889 38 H 11.076057 9.482725 11.040172 7.142105 8.947598 39 H 9.444553 7.343549 9.439534 5.012854 8.073713 40 H 7.098840 6.336644 7.453939 2.717433 5.609402 41 H 3.369702 5.124424 4.120175 3.168677 4.516863 42 H 3.389286 7.768131 4.639863 6.931134 6.044734 43 H 2.135997 7.862144 3.943718 6.555864 4.551305 44 H 2.819641 5.163145 2.716128 3.609992 2.566422 45 H 4.109297 4.601370 3.810475 2.499276 3.086885 46 H 4.285991 7.338335 6.181337 2.655221 3.059869 47 H 4.445905 8.557055 6.764426 3.920971 2.516645 48 H 3.106439 7.786076 5.646364 3.740537 2.476459 36 37 38 39 40 36 H 0.000000 37 H 2.229951 0.000000 38 H 4.671730 2.457988 0.000000 39 H 6.322329 4.957405 4.302211 0.000000 40 H 4.794002 4.298901 4.957595 2.474442 0.000000 41 H 8.255921 8.935773 10.240103 7.431274 5.489175 42 H 11.064853 12.305337 14.009295 11.657656 9.533143 43 H 9.639498 11.172084 13.159856 11.560842 9.223162 44 H 5.875178 7.103000 9.047285 8.177002 5.946314 45 H 4.767932 5.600285 7.373294 6.504312 4.386705 46 H 5.851054 6.849401 8.430760 6.412342 4.096235 47 H 5.431982 6.912951 8.818524 7.583160 5.223317 48 H 6.728738 8.089411 9.905783 8.109515 5.731925 41 42 43 44 45 41 H 0.000000 42 H 4.290270 0.000000 43 H 4.955062 2.524349 0.000000 44 H 4.481227 5.985956 4.533262 0.000000 45 H 4.535165 7.173251 6.081579 1.773311 0.000000 46 H 3.530798 6.485010 6.125892 4.747117 4.369835 47 H 4.906915 6.927779 6.029739 4.905572 4.841231 48 H 3.533627 5.199950 4.622847 4.430714 4.739104 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771241 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372192 0.0717854 0.0647781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7410996945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000009 0.000053 -0.000075 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2064 697. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002130 -0.000002549 -0.000000356 2 9 -0.000001839 -0.000000333 0.000001873 3 9 -0.000002926 0.000003651 0.000002552 4 8 -0.000000577 0.000002243 0.000002495 5 7 -0.000001303 -0.000003846 0.000003614 6 7 -0.000003351 0.000002109 -0.000000133 7 7 -0.000004201 -0.000000109 0.000001482 8 7 0.000004887 -0.000001581 -0.000000873 9 7 0.000003494 -0.000000661 0.000000042 10 6 0.000000086 0.000002566 0.000002053 11 6 -0.000000692 0.000004521 -0.000001946 12 6 0.000000434 0.000005805 0.000000922 13 6 0.000000308 -0.000006495 0.000001531 14 6 0.000002599 0.000002344 -0.000001125 15 6 -0.000000955 -0.000001325 -0.000002553 16 6 -0.000005299 -0.000000542 0.000000623 17 6 0.000000201 -0.000003331 0.000001330 18 6 -0.000000809 -0.000000072 -0.000001628 19 6 -0.000002146 0.000001011 -0.000003772 20 6 -0.000000161 -0.000000705 -0.000001072 21 6 0.000000346 -0.000001613 0.000001753 22 6 -0.000000896 -0.000001047 0.000000684 23 6 0.000003818 -0.000001384 -0.000000185 24 6 0.000002130 -0.000000107 -0.000001850 25 6 0.000002939 -0.000001302 -0.000001631 26 6 -0.000001087 0.000001851 -0.000001518 27 6 -0.000001602 0.000002074 0.000000177 28 6 0.000004689 0.000000795 -0.000004290 29 6 -0.000002689 0.000002061 0.000002648 30 6 -0.000001207 0.000001307 0.000000312 31 6 0.000001046 -0.000001236 -0.000001907 32 1 -0.000002361 0.000001509 0.000001617 33 1 -0.000001934 0.000000467 0.000001783 34 1 -0.000000492 -0.000000200 -0.000000435 35 1 0.000001068 -0.000001283 -0.000000438 36 1 0.000000316 -0.000003054 -0.000000651 37 1 0.000001240 -0.000002298 -0.000001040 38 1 0.000000914 -0.000001808 -0.000001163 39 1 0.000001682 0.000000773 -0.000001132 40 1 0.000001307 0.000000106 -0.000000621 41 1 -0.000000057 0.000001976 0.000000208 42 1 -0.000000481 0.000002020 0.000000410 43 1 -0.000001045 0.000000332 0.000000993 44 1 -0.000001470 -0.000001788 0.000002790 45 1 -0.000001335 -0.000000822 -0.000000413 46 1 0.000002332 0.000000259 -0.000000210 47 1 0.000002308 -0.000000068 -0.000000513 48 1 0.000000642 -0.000000223 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006495 RMS 0.000002015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004227 RMS 0.000000899 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.68D-09 DEPred=-2.22D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.24D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00261 0.00366 0.00457 0.00795 Eigenvalues --- 0.00956 0.01198 0.01239 0.01530 0.01622 Eigenvalues --- 0.01630 0.01804 0.01881 0.02041 0.02047 Eigenvalues --- 0.02123 0.02131 0.02154 0.02173 0.02173 Eigenvalues --- 0.02181 0.02200 0.02209 0.02216 0.02231 Eigenvalues --- 0.02233 0.02238 0.02256 0.02260 0.02270 Eigenvalues --- 0.02318 0.02419 0.02454 0.02495 0.03232 Eigenvalues --- 0.04465 0.04695 0.04774 0.05018 0.05484 Eigenvalues --- 0.05578 0.05662 0.05929 0.05968 0.06561 Eigenvalues --- 0.07194 0.08389 0.08653 0.09523 0.12677 Eigenvalues --- 0.15391 0.15788 0.15893 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16022 0.16098 0.16189 0.16436 0.16831 Eigenvalues --- 0.19127 0.19543 0.20388 0.22033 0.22361 Eigenvalues --- 0.22564 0.23014 0.23422 0.23487 0.23976 Eigenvalues --- 0.24426 0.24514 0.24779 0.24934 0.24998 Eigenvalues --- 0.25015 0.25187 0.25503 0.26103 0.26222 Eigenvalues --- 0.27692 0.29331 0.29441 0.29809 0.30049 Eigenvalues --- 0.31946 0.33477 0.33859 0.34447 0.34496 Eigenvalues --- 0.34532 0.34576 0.34917 0.34974 0.35319 Eigenvalues --- 0.35402 0.35458 0.35466 0.35498 0.35567 Eigenvalues --- 0.35710 0.35826 0.35994 0.36271 0.37091 Eigenvalues --- 0.39119 0.39924 0.41523 0.42207 0.42330 Eigenvalues --- 0.43315 0.43443 0.44722 0.45207 0.46514 Eigenvalues --- 0.46610 0.46680 0.46968 0.47044 0.47371 Eigenvalues --- 0.47664 0.48136 0.49435 0.50067 0.51881 Eigenvalues --- 0.52475 0.53289 0.53720 0.55694 0.58809 Eigenvalues --- 0.64072 0.68625 1.23440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.49620445D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63754769D-03 Quartic linear search produced a step of 0.29856. Iteration 1 RMS(Cart)= 0.00012066 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29736 -0.00000 -0.00000 -0.00000 -0.00001 3.29736 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54245 -0.00000 0.00000 -0.00000 -0.00000 2.54245 R5 2.65984 -0.00000 0.00000 -0.00000 0.00000 2.65984 R6 1.83883 0.00000 -0.00000 0.00000 0.00000 1.83883 R7 2.56797 -0.00000 0.00000 -0.00000 0.00000 2.56797 R8 2.55216 0.00000 -0.00000 0.00000 0.00000 2.55217 R9 2.73127 -0.00000 -0.00000 -0.00001 -0.00001 2.73126 R10 2.50550 0.00000 -0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 0.00000 -0.00000 0.00000 -0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46840 0.00000 -0.00000 0.00000 0.00000 2.46840 R14 2.60564 0.00000 -0.00000 0.00000 -0.00000 2.60564 R15 2.20877 0.00000 -0.00000 0.00000 -0.00000 2.20877 R16 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92911 0.00000 -0.00000 0.00001 0.00000 2.92911 R19 2.06491 -0.00000 0.00000 -0.00000 0.00000 2.06491 R20 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R21 2.95392 -0.00000 -0.00000 -0.00001 -0.00001 2.95391 R22 2.87262 0.00000 0.00000 0.00001 0.00001 2.87264 R23 2.88869 0.00000 0.00000 0.00000 0.00001 2.88869 R24 2.83461 0.00000 -0.00000 0.00000 0.00000 2.83462 R25 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69205 -0.00000 0.00000 -0.00000 -0.00000 2.69204 R33 2.65283 0.00000 0.00000 0.00000 0.00000 2.65284 R34 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R35 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 0.00000 2.05187 R37 2.65341 0.00000 0.00000 0.00000 0.00000 2.65341 R38 2.05001 -0.00000 0.00000 -0.00000 0.00000 2.05001 R39 2.65079 0.00000 0.00000 0.00000 0.00000 2.65079 R40 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R42 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R43 2.63759 0.00000 -0.00000 0.00000 -0.00000 2.63759 R44 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R47 2.62091 0.00000 -0.00000 0.00000 -0.00000 2.62091 R48 2.62829 -0.00000 0.00000 -0.00000 0.00000 2.62829 R49 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R50 2.61803 -0.00000 -0.00000 -0.00000 -0.00000 2.61802 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 0.00000 -0.00000 0.00000 0.00000 1.55910 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91419 -0.00000 -0.00000 0.00000 -0.00000 1.91419 A4 2.10304 -0.00000 0.00000 -0.00000 0.00000 2.10304 A5 2.26251 0.00000 -0.00000 0.00000 -0.00000 2.26250 A6 1.77508 0.00000 0.00000 0.00000 0.00001 1.77508 A7 1.77927 0.00000 0.00000 0.00000 0.00001 1.77928 A8 1.95582 -0.00000 0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 -0.00000 -0.00000 -0.00000 -0.00001 2.02357 A10 2.11383 -0.00000 0.00000 -0.00000 0.00000 2.11383 A11 2.14576 0.00000 0.00000 0.00000 0.00001 2.14576 A12 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14070 0.00000 0.00000 0.00000 0.00001 2.14071 A14 2.20983 0.00000 -0.00001 0.00000 -0.00001 2.20982 A15 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.90251 0.00000 0.00000 0.00001 0.00001 1.90253 A17 1.86096 0.00000 -0.00000 -0.00000 -0.00001 1.86095 A18 1.93065 0.00000 -0.00000 0.00001 0.00000 1.93065 A19 1.91631 -0.00000 -0.00000 -0.00001 -0.00001 1.91630 A20 1.89346 -0.00000 0.00000 -0.00001 -0.00001 1.89345 A21 1.91632 -0.00000 -0.00000 -0.00000 -0.00001 1.91631 A22 1.92769 -0.00000 0.00000 0.00000 0.00001 1.92770 A23 1.86363 0.00000 -0.00001 0.00002 0.00002 1.86365 A24 1.91229 0.00000 -0.00000 -0.00001 -0.00001 1.91229 A25 1.91174 -0.00000 0.00001 -0.00000 0.00000 1.91174 A26 1.93166 -0.00000 -0.00000 -0.00002 -0.00002 1.93164 A27 1.93625 0.00000 0.00000 -0.00000 0.00000 1.93626 A28 1.93093 -0.00000 0.00000 0.00001 0.00001 1.93094 A29 1.88256 -0.00000 -0.00000 -0.00001 -0.00001 1.88255 A30 1.92278 -0.00000 -0.00001 -0.00000 -0.00001 1.92276 A31 1.90460 -0.00000 0.00000 -0.00000 0.00000 1.90461 A32 1.88538 0.00000 0.00000 0.00001 0.00001 1.88539 A33 1.92284 -0.00000 -0.00001 -0.00001 -0.00001 1.92283 A34 1.93500 -0.00000 0.00000 -0.00000 -0.00000 1.93500 A35 1.93143 0.00000 0.00001 0.00000 0.00001 1.93145 A36 1.89486 0.00000 -0.00000 0.00000 0.00000 1.89487 A37 1.88980 0.00000 -0.00000 0.00000 -0.00000 1.88980 A38 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A39 1.98619 0.00000 0.00000 -0.00000 -0.00000 1.98619 A40 2.13306 0.00000 0.00001 0.00001 0.00002 2.13308 A41 2.16391 -0.00000 -0.00001 -0.00001 -0.00002 2.16389 A42 1.93254 -0.00000 0.00000 -0.00001 -0.00001 1.93254 A43 2.10362 0.00000 0.00000 0.00000 0.00001 2.10362 A44 2.24688 0.00000 -0.00000 0.00000 -0.00000 2.24688 A45 1.99110 0.00000 -0.00000 0.00001 0.00001 1.99110 A46 2.08882 -0.00000 0.00000 -0.00000 -0.00000 2.08882 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11581 -0.00000 -0.00000 -0.00000 -0.00000 2.11581 A49 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A50 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 A51 2.11174 -0.00000 -0.00000 -0.00000 -0.00000 2.11174 A52 2.09562 0.00000 -0.00000 -0.00000 -0.00000 2.09562 A53 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A54 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A55 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A56 2.08844 0.00000 -0.00000 0.00000 0.00000 2.08844 A57 2.09651 -0.00000 0.00000 -0.00000 0.00000 2.09651 A58 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A59 2.08707 0.00000 -0.00000 0.00000 0.00000 2.08707 A60 2.09422 -0.00000 0.00000 -0.00000 0.00000 2.09422 A61 2.08850 0.00000 -0.00000 0.00000 -0.00000 2.08850 A62 2.10046 -0.00000 0.00000 -0.00000 0.00000 2.10046 A63 2.11024 -0.00000 -0.00000 -0.00000 -0.00000 2.11024 A64 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A65 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A66 2.10347 0.00000 -0.00000 0.00002 0.00001 2.10348 A67 2.13638 -0.00000 0.00000 -0.00001 -0.00001 2.13637 A68 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04271 A69 2.09343 0.00000 -0.00000 0.00000 0.00000 2.09343 A70 2.08801 -0.00000 -0.00000 -0.00000 -0.00000 2.08801 A71 2.10170 -0.00000 0.00000 -0.00000 0.00000 2.10170 A72 2.07117 0.00000 -0.00000 0.00000 0.00000 2.07117 A73 2.07488 0.00000 -0.00000 0.00000 0.00000 2.07488 A74 2.13714 -0.00000 0.00000 -0.00000 -0.00000 2.13714 A75 2.06317 0.00000 -0.00000 0.00000 0.00000 2.06317 A76 2.09886 -0.00000 0.00000 -0.00000 -0.00000 2.09886 A77 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A78 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A79 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A80 2.08137 0.00000 -0.00000 0.00000 -0.00000 2.08137 A81 2.08167 -0.00000 0.00000 -0.00001 -0.00001 2.08167 A82 2.05243 0.00000 -0.00000 0.00000 0.00000 2.05243 A83 2.14898 0.00000 -0.00000 0.00000 0.00000 2.14899 A84 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 A85 3.14316 -0.00000 0.00001 -0.00001 0.00000 3.14317 D1 -0.00051 -0.00000 0.00000 -0.00001 -0.00000 -0.00051 D2 3.13386 0.00000 -0.00000 0.00001 0.00001 3.13387 D3 0.00463 0.00000 -0.00000 0.00001 0.00001 0.00463 D4 -3.12020 0.00000 0.00000 0.00001 0.00001 -3.12019 D5 1.19100 0.00000 0.00003 0.00005 0.00008 1.19108 D6 -0.91974 0.00000 0.00003 0.00006 0.00009 -0.91966 D7 -3.02107 0.00000 0.00003 0.00006 0.00009 -3.02098 D8 0.00973 -0.00000 0.00001 -0.00000 0.00000 0.00974 D9 3.07037 0.00000 -0.00003 -0.00001 -0.00004 3.07034 D10 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D28 0.00754 0.00000 -0.00000 0.00001 0.00001 0.00754 D29 3.13975 -0.00000 -0.00000 -0.00000 -0.00001 3.13975 D30 0.95593 0.00000 -0.00002 -0.00001 -0.00003 0.95589 D31 3.07592 0.00000 -0.00002 -0.00001 -0.00003 3.07589 D32 -1.08528 -0.00000 -0.00002 -0.00004 -0.00005 -1.08533 D33 3.08415 0.00000 -0.00002 0.00001 -0.00001 3.08414 D34 -1.07904 0.00000 -0.00002 0.00001 -0.00001 -1.07905 D35 1.04295 -0.00000 -0.00001 -0.00002 -0.00003 1.04292 D36 -1.10983 0.00000 -0.00002 -0.00000 -0.00002 -1.10985 D37 1.01017 0.00000 -0.00002 -0.00000 -0.00002 1.01015 D38 3.13216 -0.00000 -0.00002 -0.00003 -0.00004 3.13211 D39 -1.01258 -0.00000 0.00000 -0.00002 -0.00002 -1.01259 D40 1.12690 -0.00000 -0.00000 -0.00002 -0.00002 1.12688 D41 -3.09764 -0.00000 -0.00000 -0.00001 -0.00002 -3.09765 D42 -3.12571 -0.00000 0.00001 -0.00001 -0.00001 -3.12572 D43 -0.98624 -0.00000 -0.00000 -0.00001 -0.00002 -0.98625 D44 1.07241 0.00000 0.00000 -0.00001 -0.00001 1.07240 D45 1.04751 0.00000 -0.00000 0.00000 -0.00000 1.04751 D46 -3.09620 0.00000 -0.00001 0.00000 -0.00001 -3.09621 D47 -1.03755 0.00000 -0.00001 0.00001 0.00000 -1.03755 D48 -0.03484 0.00000 0.00001 0.00002 0.00003 -0.03481 D49 -3.13755 0.00000 0.00001 0.00001 0.00002 -3.13753 D50 2.03926 0.00000 0.00001 0.00003 0.00004 2.03930 D51 -1.06345 0.00000 0.00000 0.00002 0.00003 -1.06342 D52 -2.13363 -0.00000 0.00001 0.00002 0.00002 -2.13361 D53 1.04685 -0.00000 0.00000 0.00001 0.00001 1.04686 D54 1.01435 -0.00000 -0.00001 -0.00003 -0.00004 1.01431 D55 3.11231 -0.00000 -0.00001 -0.00004 -0.00005 3.11226 D56 -1.07500 -0.00000 -0.00001 -0.00003 -0.00004 -1.07504 D57 -1.12985 0.00000 -0.00001 -0.00004 -0.00005 -1.12989 D58 0.96811 -0.00000 -0.00001 -0.00004 -0.00006 0.96806 D59 3.06399 0.00000 -0.00001 -0.00004 -0.00004 3.06395 D60 3.08616 -0.00000 -0.00001 -0.00004 -0.00005 3.08611 D61 -1.09907 -0.00000 -0.00001 -0.00005 -0.00006 -1.09913 D62 0.99681 -0.00000 -0.00000 -0.00004 -0.00005 0.99676 D63 2.30844 -0.00000 -0.00000 -0.00006 -0.00006 2.30837 D64 -0.84113 0.00000 -0.00001 -0.00004 -0.00005 -0.84117 D65 -1.82743 -0.00000 -0.00001 -0.00005 -0.00006 -1.82749 D66 1.30619 0.00000 -0.00001 -0.00004 -0.00005 1.30615 D67 0.25151 -0.00000 -0.00001 -0.00005 -0.00006 0.25145 D68 -2.89805 0.00000 -0.00001 -0.00003 -0.00005 -2.89810 D69 -0.00781 -0.00000 0.00000 -0.00001 -0.00001 -0.00782 D70 -3.13931 0.00000 0.00001 -0.00000 0.00001 -3.13930 D71 3.11526 -0.00000 -0.00000 -0.00001 -0.00002 3.11525 D72 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D73 3.00654 -0.00000 -0.00005 -0.00007 -0.00012 3.00642 D74 -0.13763 -0.00000 -0.00005 -0.00008 -0.00012 -0.13775 D75 -0.14567 -0.00000 -0.00005 -0.00008 -0.00013 -0.14580 D76 2.99335 -0.00000 -0.00005 -0.00009 -0.00014 2.99321 D77 3.13372 -0.00000 -0.00000 -0.00001 -0.00001 3.13370 D78 -0.01938 -0.00000 -0.00001 -0.00001 -0.00002 -0.01940 D79 -0.00534 -0.00000 -0.00000 -0.00001 -0.00001 -0.00535 D80 3.12475 -0.00000 -0.00001 -0.00001 -0.00002 3.12473 D81 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D82 0.00019 0.00000 0.00000 0.00000 0.00001 0.00020 D83 0.00400 0.00000 0.00000 0.00000 0.00001 0.00400 D84 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D87 -3.12747 0.00000 0.00001 0.00001 0.00001 -3.12746 D88 0.00889 0.00000 0.00000 0.00000 0.00001 0.00890 D89 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D90 0.00127 0.00000 0.00000 0.00000 0.00000 0.00128 D91 0.00516 0.00000 0.00000 0.00000 0.00001 0.00516 D92 -3.13513 0.00000 0.00000 0.00000 0.00001 -3.13513 D93 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D94 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D95 -0.00260 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D96 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D98 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D99 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13987 D100 0.00464 0.00000 -0.00000 0.00000 0.00000 0.00464 D101 -3.10466 0.00000 -0.00000 -0.00000 -0.00001 -3.10467 D102 0.02632 0.00000 -0.00001 -0.00001 -0.00001 0.02630 D103 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D104 3.13105 0.00000 -0.00000 0.00000 -0.00000 3.13105 D105 -0.02258 0.00000 -0.00000 0.00001 0.00001 -0.02257 D106 3.10359 -0.00000 0.00000 -0.00000 0.00000 3.10359 D107 -3.12656 0.00000 -0.00001 0.00000 -0.00000 -3.12657 D108 -0.00039 -0.00000 -0.00000 -0.00001 -0.00001 -0.00040 D109 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D110 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00972 -0.00000 0.00000 -0.00000 0.00000 0.00972 D112 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13034 D113 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D116 3.13918 -0.00000 0.00000 -0.00001 -0.00000 3.13918 D117 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 -0.00000 0.00000 -0.00000 0.00000 3.13983 D119 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D120 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 D121 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D122 0.00010 0.00000 -0.00000 0.00001 0.00001 0.00011 D123 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01287 D124 -3.13927 0.00000 -0.00000 0.00001 0.00000 -3.13927 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000657 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-8.332388D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937783 8.032432 6.702977 2 9 0 -2.025724 10.800200 2.879872 3 9 0 2.343421 9.523472 -0.077956 4 8 0 1.114504 8.395746 4.410659 5 7 0 1.137611 11.172847 5.045410 6 7 0 2.196971 10.901942 5.852261 7 7 0 2.707182 12.561554 4.380102 8 7 0 -0.473089 7.344053 6.498508 9 7 0 3.683629 4.168854 12.060787 10 6 0 3.100546 11.764868 5.408645 11 6 0 1.466837 12.152819 4.176362 12 6 0 -0.069146 10.381828 5.128950 13 6 0 -0.038776 9.165493 4.168658 14 6 0 -1.325162 8.302132 4.376579 15 6 0 -1.316795 7.079585 3.458963 16 6 0 -1.448027 7.873008 5.808642 17 6 0 -2.168579 7.340655 8.068523 18 6 0 -0.856990 7.038120 7.787011 19 6 0 2.911926 4.660535 11.333535 20 6 0 0.108225 6.433830 8.706750 21 6 0 -0.194218 6.256783 10.066123 22 6 0 0.718147 5.676633 10.929250 23 6 0 1.969315 5.258381 10.448403 24 6 0 2.284393 5.434612 9.092915 25 6 0 1.362552 6.015197 8.237683 26 6 0 0.053236 9.654162 2.732154 27 6 0 1.166604 9.346423 1.948680 28 6 0 1.258471 9.835069 0.654098 29 6 0 0.275303 10.633172 0.088431 30 6 0 -0.839868 10.947340 0.857918 31 6 0 -0.929443 10.457644 2.150784 32 1 0 4.083785 11.823093 5.854718 33 1 0 0.775841 12.532093 3.434814 34 1 0 1.001330 7.993398 5.289391 35 1 0 -2.190976 8.926158 4.134599 36 1 0 -2.717307 7.181516 8.985551 37 1 0 -1.151754 6.586385 10.457852 38 1 0 0.475460 5.546462 11.978532 39 1 0 3.251055 5.112763 8.720156 40 1 0 1.604775 6.145727 7.188613 41 1 0 1.958675 8.734439 2.361047 42 1 0 0.384684 10.997625 -0.926348 43 1 0 -1.639433 11.568192 0.469990 44 1 0 -0.929058 11.020712 4.913606 45 1 0 -0.144993 10.035572 6.162347 46 1 0 -0.428069 6.473022 3.647707 47 1 0 -2.201848 6.461387 3.626257 48 1 0 -1.306801 7.385076 2.409450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807134 0.000000 3 F 8.723267 5.428463 0.000000 4 O 4.669877 4.240960 4.788494 0.000000 5 N 5.405420 3.851637 5.515732 2.848813 0.000000 6 N 5.943358 5.164940 6.090082 3.087227 1.358912 7 N 7.600943 5.268155 5.407083 4.459991 2.198794 8 N 2.567175 5.239290 7.478802 2.825884 4.400626 9 N 9.352884 12.683086 13.334811 9.109965 10.234922 10 C 7.215802 5.796889 5.974938 4.036252 2.082197 11 C 6.539271 3.963389 5.077508 3.780825 1.350549 12 C 4.028189 3.010247 5.802511 2.421052 1.445320 13 C 4.013831 2.877707 4.882289 1.407526 2.486373 14 C 2.843487 2.995207 5.898564 2.441699 3.841040 15 C 3.749554 3.831567 5.646199 2.923905 5.029485 16 C 1.744886 4.180895 7.193827 2.965497 4.261101 17 C 1.713169 6.237866 9.564934 5.027109 5.895405 18 C 2.548232 6.292790 8.847447 4.138803 5.347034 19 C 8.187237 11.555963 12.417467 8.068998 9.224907 20 C 3.981055 7.587585 9.576693 4.828883 6.076457 21 C 4.689438 8.697084 10.955054 6.186452 7.151854 22 C 6.064404 9.928357 11.772777 7.074087 8.062499 23 C 6.767805 10.195821 11.363767 6.857704 8.053879 24 C 6.303300 9.271923 10.041272 5.662197 7.115107 25 C 4.991738 7.942469 9.078543 4.513829 6.069807 26 C 5.229115 2.378507 3.627499 2.351017 2.972108 27 C 6.416846 3.629262 2.350213 2.639667 3.595330 28 C 7.579379 4.083072 1.345405 4.025435 4.592153 29 C 7.800000 3.621431 2.352919 4.938825 5.060283 30 C 6.860223 2.348659 3.610622 4.790842 4.636417 31 C 5.535119 1.360421 4.068366 3.679154 3.628096 32 H 8.024405 6.871835 6.596495 4.759059 3.123739 33 H 6.687215 3.340087 4.883509 4.263371 2.138327 34 H 4.185255 4.779851 5.740275 0.973068 3.191707 35 H 2.820113 2.261346 6.217971 3.359128 4.117849 36 H 2.445979 7.131093 10.641564 6.089891 6.805573 37 H 4.402276 8.714692 11.482421 6.706583 7.454620 38 H 6.757348 10.800153 12.832178 8.111689 8.953370 39 H 7.134087 9.710832 9.883569 5.823623 7.395608 40 H 4.942705 7.308208 8.047222 3.608321 5.484843 41 H 6.581829 4.517962 2.592169 2.242375 3.718304 42 H 8.833898 4.509584 2.594137 5.982145 6.021585 43 H 7.282681 2.558624 4.510460 5.759987 5.366818 44 H 4.020777 2.321073 6.153580 3.364454 2.076448 45 H 3.479156 3.859592 6.737643 2.709940 2.045976 46 H 4.250306 4.676168 5.555805 2.580405 5.147162 47 H 3.532137 4.406065 6.614910 3.918573 5.946749 48 H 4.638271 3.521537 4.907550 3.299850 5.222130 6 7 8 9 10 6 N 0.000000 7 N 2.276374 0.000000 8 N 4.495046 6.467155 0.000000 9 N 9.278492 11.418571 7.635387 0.000000 10 C 1.325852 1.359170 5.788116 10.113872 0.000000 11 C 2.215045 1.321752 5.681542 11.437746 2.082795 12 C 2.434950 3.608320 3.356626 10.036668 3.469579 13 C 3.293682 4.372440 2.989058 10.055267 4.260243 14 C 4.619748 5.865363 2.479219 10.060766 5.713370 15 C 5.717067 6.862425 3.165536 10.366676 6.728005 16 C 4.739447 6.425648 1.306221 8.896289 5.999674 17 C 6.054140 8.039607 2.310767 7.761882 7.376469 18 C 5.291414 7.403964 1.378845 6.864042 6.607637 19 C 8.337307 10.527024 6.483601 1.168833 9.252645 20 C 5.698684 7.938732 2.458204 5.400295 6.946326 21 C 6.712073 8.972129 3.740027 4.834855 7.930106 22 C 7.434151 9.708230 4.881681 3.513951 8.556840 23 C 7.281905 9.523920 5.090878 2.593400 8.307420 24 C 6.356192 8.554686 4.240356 3.516855 7.369674 25 C 5.501525 7.716460 2.856601 4.838647 6.639488 26 C 3.985928 4.267562 4.449612 11.414541 4.572175 27 C 4.326573 4.315352 5.234407 11.636036 4.643314 28 C 5.388867 4.838966 6.584875 12.965335 5.451888 29 C 6.081675 5.296332 7.243444 14.026453 6.129226 30 C 5.845332 5.252907 6.703317 13.853308 6.074894 31 C 4.865469 4.756189 5.367067 12.611005 5.344465 32 H 2.099665 2.148221 6.421944 9.862190 1.081263 33 H 3.243616 2.150468 6.153194 12.361488 3.144661 34 H 3.194684 4.960321 2.014330 8.226401 4.317976 35 H 5.109615 6.104779 3.322989 10.952962 6.138540 36 H 6.914420 8.920765 3.353851 7.713960 8.224888 37 H 7.144891 9.355911 4.087916 5.638686 8.390068 38 H 8.317209 10.579614 5.844805 3.492408 9.419292 39 H 6.546030 8.638076 4.876846 3.498271 7.432312 40 H 4.975753 7.089843 2.495947 5.654002 6.081149 41 H 4.116239 4.391316 4.996522 10.858406 4.446934 42 H 7.017341 5.999857 8.319426 15.039309 6.935179 43 H 6.643096 5.930329 7.452968 14.745567 6.848094 44 H 3.266074 3.985105 4.029596 10.922775 4.127535 45 H 2.516257 4.206172 2.732202 9.157964 3.753939 46 H 5.600556 6.887410 2.981239 9.643399 6.599672 47 H 6.635000 7.866313 3.466630 10.537354 7.708385 48 H 6.041334 6.840428 4.173386 11.331230 6.899454 11 12 13 14 15 11 C 0.000000 12 C 2.530431 0.000000 13 C 3.345303 1.550018 0.000000 14 C 4.760582 2.543379 1.563141 0.000000 15 C 5.831036 3.905163 2.547158 1.528630 0.000000 16 C 5.429324 2.942358 2.519137 1.500016 2.483492 17 C 7.177890 4.722017 4.803649 3.907204 4.694863 18 C 6.678107 4.343543 4.276408 3.667146 4.352602 19 C 10.461727 8.950801 8.963077 8.922633 9.259739 20 C 7.421394 5.330928 5.298855 4.929050 5.476035 21 C 8.497743 6.434851 6.577602 6.150886 6.752166 22 C 9.386321 7.510137 7.645304 7.348868 7.868574 23 C 9.334038 7.661697 7.663755 7.548844 7.935211 24 C 8.365118 6.762182 6.600370 6.595103 6.885921 25 C 7.360409 5.548103 5.333390 5.230870 5.581038 26 C 3.213610 2.507809 1.520134 2.536158 3.005609 27 C 3.595632 3.565566 2.532584 3.632373 3.686025 28 C 4.221578 4.699554 3.805694 4.783504 4.700208 29 C 4.521090 5.058523 4.347526 5.136482 5.150072 30 C 4.217362 4.376704 3.844181 4.428725 4.685341 31 C 3.566334 3.100860 2.556317 3.123618 3.643166 32 H 3.126342 4.455425 5.186632 6.621085 7.576726 33 H 1.082227 2.864915 3.540639 4.815984 5.840339 34 H 4.330856 2.622261 1.926569 2.518155 3.091800 35 H 4.877775 2.758600 2.165734 1.094347 2.151862 36 H 8.083887 5.668168 5.857743 4.943326 5.702193 37 H 8.792004 6.631336 6.887995 6.321056 7.018186 38 H 10.271351 8.402031 8.622990 8.284060 8.840006 39 H 8.566907 7.189126 6.925586 7.069689 7.239738 40 H 6.721447 4.998877 4.576065 4.598060 4.828867 41 H 3.901614 3.806210 2.728200 3.877221 3.830492 42 H 5.342581 6.103426 5.430940 6.189530 6.121848 43 H 4.871128 5.057586 4.692037 5.101700 5.402374 44 H 2.750547 1.092701 2.188467 2.799281 4.218864 45 H 3.320373 1.092500 2.177870 2.754375 4.173640 46 H 6.010844 4.195434 2.769898 2.163717 1.092418 47 H 6.793693 4.709178 3.505034 2.172533 1.092462 48 H 5.791928 4.231784 2.805812 2.170466 1.093116 16 17 18 19 20 16 C 0.000000 17 C 2.430979 0.000000 18 C 2.227175 1.375151 0.000000 19 C 7.736512 6.607183 5.695214 0.000000 20 C 3.590569 2.532489 1.463806 4.231467 0.000000 21 C 4.723385 3.010529 2.498821 3.715167 1.403821 22 C 5.978044 4.391573 3.769400 2.451238 2.425873 23 C 6.327866 5.207864 4.270653 1.424568 2.806900 24 C 5.537435 4.950892 3.760972 2.452217 2.425545 25 C 4.153439 3.775492 2.485125 3.717521 1.403073 26 C 3.858896 6.226204 5.764006 10.348535 6.787441 27 C 4.889432 7.252519 6.596158 10.633870 7.434707 28 C 6.143625 8.540519 7.948367 11.981656 8.816841 29 C 6.580971 8.971906 8.571733 13.002943 9.588420 30 C 5.859269 8.171076 7.955791 12.780392 9.103560 31 C 4.508790 6.802258 6.592833 11.518919 7.761992 32 H 6.797517 8.005326 7.144297 9.093565 7.278964 33 H 5.682228 7.555918 7.196630 11.354032 8.088746 34 H 2.506683 4.265908 3.256381 7.161706 3.861118 35 H 2.112704 4.241472 4.322536 9.801011 5.692327 36 H 3.490270 1.080448 2.217620 6.599744 2.936051 37 H 4.833046 2.704025 2.724765 4.581398 2.162679 38 H 6.868782 5.049577 4.644278 2.671564 3.409815 39 H 6.178774 5.895809 4.631825 2.673812 3.409220 40 H 3.769274 4.054663 2.686026 4.592909 2.151141 41 H 4.922762 7.179982 6.344017 9.900046 6.998922 42 H 7.647362 10.039935 9.651013 14.030338 10.663078 43 H 6.495554 8.711473 8.641328 13.654566 9.862058 44 H 3.313375 5.003273 4.911485 9.819393 6.041803 45 H 2.549448 3.871819 3.482986 8.060828 4.417086 46 H 2.769461 4.829676 4.199660 8.573950 5.087540 47 H 2.706237 4.528570 4.410570 9.423156 5.581093 48 H 3.436936 5.724487 5.407483 10.240120 6.524044 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404126 0.000000 24 C 2.786864 2.425661 1.402740 0.000000 25 C 2.413522 2.788265 2.414169 1.385024 0.000000 26 C 8.086441 9.135384 9.084864 7.952480 6.728092 27 C 8.791507 9.711803 9.465818 8.221423 7.119481 28 C 10.173526 11.097895 10.834194 9.572364 8.491938 29 C 10.905391 11.928401 11.793518 10.589721 9.429640 30 C 10.354189 11.473425 11.499268 10.390685 9.145360 31 C 8.991128 10.130848 10.212032 9.151654 7.876478 32 H 8.186638 8.652015 8.286638 7.384878 6.842170 33 H 9.181219 10.157126 10.174560 9.201307 8.116754 34 H 5.221335 6.103737 5.918844 4.760297 3.568779 35 H 6.804086 8.074013 8.403852 7.536890 6.159266 36 H 2.896333 4.224332 5.272836 5.299075 4.308696 37 H 1.085802 2.132227 3.391866 3.872563 3.402520 38 H 2.147168 1.084819 2.157751 3.407570 3.873060 39 H 3.871733 3.407884 2.156595 1.084884 2.147932 40 H 3.395404 3.872793 3.398014 2.143345 1.084554 41 H 8.375077 9.181677 8.802750 7.504198 6.502652 42 H 11.985204 12.999206 12.838805 11.616438 10.476653 43 H 11.062797 12.233755 12.345262 11.285922 10.009231 44 H 7.055738 8.213430 8.499353 7.680977 6.430874 45 H 5.433335 6.516803 6.757375 5.971513 4.768975 46 H 6.426313 7.414102 7.312473 6.171388 4.948111 47 H 6.748652 7.904171 8.086253 7.145975 5.845449 48 H 7.818921 8.922230 8.937591 7.833881 6.555174 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409073 1.386779 0.000000 29 C 2.827904 2.431186 1.386927 0.000000 30 C 2.445956 2.789019 2.383635 1.390834 0.000000 31 C 1.396148 2.380981 2.722982 2.394895 1.385398 32 H 5.540757 5.468178 6.243483 7.012168 7.069463 33 H 3.049323 3.536917 3.903748 3.880041 3.429629 34 H 3.193193 3.608094 4.994378 5.877542 5.635045 35 H 2.744691 4.028425 4.983842 5.036656 4.080111 36 H 7.272886 8.324010 9.605272 10.001419 9.152302 37 H 8.399385 9.241137 10.605504 11.222204 10.548646 38 H 10.126548 10.747805 12.134580 12.934031 12.432522 39 H 8.167406 8.253587 9.556770 10.669428 10.610972 40 H 5.880172 6.155757 7.512060 8.503954 8.313210 41 H 2.148094 1.082565 2.148336 3.406422 3.871456 42 H 3.911443 3.406413 2.147754 1.083774 2.164639 43 H 3.412627 3.872548 3.381635 2.164732 1.084089 44 H 2.755194 3.998229 4.932995 4.988285 4.057332 45 H 3.457021 4.466565 5.687769 6.117698 5.426891 46 H 3.345078 3.699474 4.807231 5.519966 5.288858 47 H 4.009817 4.741747 5.673558 6.004688 5.444489 48 H 2.665069 3.190129 3.957820 4.294218 3.913438 31 32 33 34 35 31 C 0.000000 32 H 6.380911 0.000000 33 H 2.976586 4.159460 0.000000 34 H 4.432972 4.948503 4.908161 0.000000 35 H 2.805786 7.122055 4.721702 3.520568 0.000000 36 H 7.787394 8.809155 8.464126 5.305564 5.181943 37 H 9.167521 8.719107 9.401602 5.773080 6.821880 38 H 11.076014 9.482468 11.040125 7.142033 8.947598 39 H 9.444626 7.343889 9.439702 5.012931 8.073724 40 H 7.098916 6.336975 7.454113 2.717551 5.609414 41 H 3.369699 5.124608 4.119981 3.168730 4.516840 42 H 3.389285 7.768372 4.639756 6.931164 6.044682 43 H 2.135994 7.862283 3.943708 6.555867 4.551253 44 H 2.819615 5.163148 2.716206 3.610019 2.566407 45 H 4.109275 4.601351 3.810510 2.499316 3.086845 46 H 4.285950 7.338323 6.181186 2.655155 3.059866 47 H 4.445909 8.557050 6.764373 3.920895 2.516669 48 H 3.106442 7.786160 5.646287 3.740532 2.476457 36 37 38 39 40 36 H 0.000000 37 H 2.229979 0.000000 38 H 4.671733 2.457993 0.000000 39 H 6.322304 4.957407 4.302213 0.000000 40 H 4.793980 4.298902 4.957599 2.474445 0.000000 41 H 8.255933 8.935724 10.240075 7.431355 5.489268 42 H 11.064844 12.305271 14.009259 11.657732 9.533212 43 H 9.639477 11.172001 13.159807 11.560911 9.223226 44 H 5.875202 7.102923 9.047279 8.177226 5.946549 45 H 4.767904 5.600162 7.373267 6.504581 4.387004 46 H 5.851081 6.849427 8.430748 6.412175 4.096046 47 H 5.431971 6.912960 8.818478 7.582924 5.223064 48 H 6.728750 8.089421 9.905770 8.109406 5.731811 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524353 0.000000 44 H 4.481250 5.985943 4.533221 0.000000 45 H 4.535223 7.173263 6.081546 1.773306 0.000000 46 H 3.530729 6.484950 6.125850 4.747102 4.369818 47 H 4.906880 6.927757 6.029742 4.905579 4.841198 48 H 3.533618 5.199921 4.622835 4.430727 4.739110 46 47 48 46 H 0.000000 47 H 1.773947 0.000000 48 H 1.771241 1.770573 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372188 0.0717848 0.0647785 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7397273784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000031 0.000045 -0.000055 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3506 3428. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2240 200. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 5 cycles NFock= 5 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 0.000000480 -0.000002381 -0.000000828 2 9 -0.000002182 0.000000150 -0.000000281 3 9 -0.000001652 0.000003138 0.000001756 4 8 -0.000000897 0.000003641 -0.000001659 5 7 0.000001828 -0.000002031 0.000002111 6 7 -0.000004470 0.000000246 0.000000466 7 7 -0.000003135 0.000003075 0.000001682 8 7 0.000003863 -0.000001544 0.000000280 9 7 0.000003558 -0.000000610 0.000000262 10 6 -0.000002527 0.000001613 0.000000668 11 6 0.000000676 0.000003336 -0.000001024 12 6 -0.000001555 0.000004369 0.000002537 13 6 0.000001133 -0.000004086 0.000000517 14 6 -0.000001878 -0.000000746 -0.000001220 15 6 0.000001485 -0.000000722 -0.000001670 16 6 -0.000002228 0.000000594 -0.000000232 17 6 0.000000703 -0.000002180 0.000000016 18 6 0.000000133 -0.000000973 -0.000001806 19 6 -0.000001204 0.000000317 -0.000003105 20 6 0.000000482 -0.000001126 -0.000000696 21 6 0.000000164 -0.000001266 0.000000061 22 6 0.000000544 -0.000001668 0.000001080 23 6 0.000002348 -0.000000640 -0.000000697 24 6 0.000003229 -0.000000559 -0.000001384 25 6 0.000001417 -0.000000544 -0.000001089 26 6 -0.000000194 0.000000858 0.000000752 27 6 -0.000002177 0.000002501 0.000000864 28 6 0.000003841 0.000000775 -0.000001453 29 6 -0.000003213 0.000002063 0.000002287 30 6 -0.000001378 0.000001358 -0.000000425 31 6 0.000000777 -0.000000982 0.000000494 32 1 -0.000002499 0.000001645 0.000001235 33 1 -0.000002159 -0.000000089 0.000001741 34 1 0.000000005 -0.000000231 0.000000258 35 1 0.000000596 -0.000001957 0.000000339 36 1 0.000000250 -0.000002831 -0.000001056 37 1 0.000001120 -0.000002493 -0.000001013 38 1 0.000001052 -0.000001822 -0.000001328 39 1 0.000001327 0.000000775 -0.000000892 40 1 0.000001146 0.000000167 -0.000000585 41 1 0.000000750 0.000001010 0.000000718 42 1 -0.000000601 0.000002132 0.000000408 43 1 -0.000000877 0.000000410 0.000000771 44 1 -0.000000577 -0.000001640 0.000002613 45 1 -0.000000961 -0.000000849 -0.000000211 46 1 0.000001427 -0.000000096 -0.000000558 47 1 0.000001614 -0.000000509 -0.000000721 48 1 0.000000417 0.000000403 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004470 RMS 0.000001663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004039 RMS 0.000000785 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.48D-10 DEPred=-8.33D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.93D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00245 0.00328 0.00374 0.00774 Eigenvalues --- 0.00956 0.01196 0.01241 0.01483 0.01610 Eigenvalues --- 0.01631 0.01805 0.01881 0.02043 0.02047 Eigenvalues --- 0.02123 0.02131 0.02154 0.02173 0.02173 Eigenvalues --- 0.02180 0.02207 0.02209 0.02215 0.02230 Eigenvalues --- 0.02231 0.02244 0.02257 0.02259 0.02270 Eigenvalues --- 0.02321 0.02436 0.02458 0.02515 0.03299 Eigenvalues --- 0.04448 0.04748 0.04843 0.05028 0.05477 Eigenvalues --- 0.05585 0.05651 0.05940 0.06393 0.06641 Eigenvalues --- 0.07232 0.08374 0.08754 0.09536 0.12686 Eigenvalues --- 0.15549 0.15870 0.15896 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16012 0.16019 Eigenvalues --- 0.16026 0.16050 0.16352 0.16589 0.16816 Eigenvalues --- 0.19117 0.19624 0.20500 0.22027 0.22299 Eigenvalues --- 0.22795 0.23092 0.23303 0.23524 0.23975 Eigenvalues --- 0.24424 0.24538 0.24756 0.24952 0.24996 Eigenvalues --- 0.25029 0.25258 0.25625 0.26085 0.26189 Eigenvalues --- 0.28545 0.29507 0.29705 0.29987 0.30379 Eigenvalues --- 0.33179 0.33759 0.34117 0.34514 0.34530 Eigenvalues --- 0.34581 0.34638 0.34890 0.34956 0.35293 Eigenvalues --- 0.35397 0.35460 0.35481 0.35495 0.35579 Eigenvalues --- 0.35716 0.35927 0.36119 0.36480 0.37756 Eigenvalues --- 0.39103 0.39705 0.41524 0.42036 0.42275 Eigenvalues --- 0.42989 0.43382 0.45186 0.45471 0.46241 Eigenvalues --- 0.46580 0.46699 0.46951 0.47118 0.47379 Eigenvalues --- 0.47899 0.48033 0.49453 0.49860 0.52179 Eigenvalues --- 0.52529 0.53561 0.53634 0.55575 0.59115 Eigenvalues --- 0.64342 0.71359 1.23477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.08198221D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62276518D-03 Quartic linear search produced a step of 0.01334. Iteration 1 RMS(Cart)= 0.00007344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29736 -0.00000 -0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 -0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54245 -0.00000 -0.00000 -0.00000 -0.00000 2.54244 R5 2.65984 -0.00000 0.00000 -0.00001 -0.00001 2.65983 R6 1.83883 0.00000 0.00000 0.00000 0.00000 1.83883 R7 2.56797 -0.00000 0.00000 -0.00000 -0.00000 2.56797 R8 2.55217 0.00000 0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 -0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 0.00000 -0.00000 0.00000 0.00000 2.50550 R11 2.56846 0.00000 -0.00000 0.00000 0.00000 2.56846 R12 2.49775 -0.00000 -0.00000 -0.00000 -0.00000 2.49775 R13 2.46840 0.00000 0.00000 0.00000 0.00000 2.46840 R14 2.60564 -0.00000 -0.00000 -0.00000 -0.00000 2.60564 R15 2.20877 0.00000 -0.00000 0.00000 0.00000 2.20878 R16 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R17 2.04511 -0.00000 -0.00000 -0.00000 -0.00000 2.04511 R18 2.92911 0.00000 0.00000 0.00001 0.00001 2.92912 R19 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 0.00000 -0.00000 -0.00000 -0.00000 2.95391 R22 2.87264 -0.00000 0.00000 0.00000 0.00000 2.87264 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 -0.00000 0.00000 0.00000 0.00000 2.83462 R25 2.06802 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06445 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 0.00000 -0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 0.00000 -0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 -0.00000 -0.00000 -0.00000 -0.00000 2.69204 R33 2.65284 0.00000 0.00000 0.00000 0.00000 2.65284 R34 2.65142 0.00000 0.00000 0.00000 0.00000 2.65143 R35 2.61437 0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65341 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R39 2.65079 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 0.00000 -0.00000 -0.00000 -0.00000 2.61731 R41 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R47 2.62091 0.00000 -0.00000 0.00000 0.00000 2.62091 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61802 0.00000 -0.00000 -0.00000 -0.00000 2.61802 R51 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 -0.00000 0.00000 0.00000 0.00000 1.55910 A2 1.86094 -0.00000 -0.00000 0.00000 0.00000 1.86094 A3 1.91419 0.00000 -0.00000 0.00000 0.00000 1.91419 A4 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26250 0.00000 -0.00000 0.00000 0.00000 2.26251 A6 1.77508 -0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 -0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 -0.00000 -0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 0.00000 -0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A11 2.14576 -0.00000 0.00000 0.00000 0.00000 2.14577 A12 1.93259 -0.00000 -0.00000 -0.00000 -0.00000 1.93259 A13 2.14071 -0.00000 0.00000 -0.00000 -0.00000 2.14071 A14 2.20982 0.00000 -0.00000 0.00000 0.00000 2.20983 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90253 0.00000 0.00000 0.00001 0.00001 1.90253 A17 1.86095 0.00000 -0.00000 -0.00000 -0.00000 1.86095 A18 1.93065 0.00000 0.00000 0.00001 0.00001 1.93066 A19 1.91630 -0.00000 -0.00000 -0.00001 -0.00001 1.91629 A20 1.89345 -0.00000 -0.00000 -0.00001 -0.00001 1.89345 A21 1.91631 -0.00000 -0.00000 -0.00001 -0.00001 1.91631 A22 1.92770 0.00000 0.00000 0.00000 0.00000 1.92770 A23 1.86365 -0.00000 0.00000 -0.00001 -0.00001 1.86363 A24 1.91229 0.00000 -0.00000 0.00001 0.00001 1.91229 A25 1.91174 0.00000 0.00000 0.00001 0.00001 1.91175 A26 1.93164 0.00000 -0.00000 0.00000 0.00000 1.93164 A27 1.93626 0.00000 0.00000 -0.00000 -0.00000 1.93626 A28 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A29 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A30 1.92276 0.00000 -0.00000 -0.00000 -0.00000 1.92276 A31 1.90461 -0.00000 0.00000 0.00000 0.00000 1.90461 A32 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A33 1.92283 0.00000 -0.00000 -0.00000 -0.00000 1.92282 A34 1.93500 -0.00000 -0.00000 -0.00000 -0.00000 1.93500 A35 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A36 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A37 1.88980 0.00000 -0.00000 0.00000 0.00000 1.88980 A38 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A39 1.98619 0.00000 -0.00000 0.00000 0.00000 1.98619 A40 2.13308 0.00000 0.00000 0.00001 0.00001 2.13309 A41 2.16389 -0.00000 -0.00000 -0.00001 -0.00001 2.16387 A42 1.93254 0.00000 -0.00000 -0.00000 -0.00000 1.93253 A43 2.10362 -0.00000 0.00000 0.00000 0.00000 2.10363 A44 2.24688 0.00000 -0.00000 0.00000 0.00000 2.24688 A45 1.99110 0.00000 0.00000 0.00000 0.00000 1.99111 A46 2.08882 -0.00000 -0.00000 -0.00000 -0.00000 2.08881 A47 2.20322 -0.00000 -0.00000 -0.00000 -0.00000 2.20322 A48 2.11581 -0.00000 -0.00000 -0.00000 -0.00000 2.11581 A49 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A50 2.06997 0.00000 0.00000 0.00000 0.00000 2.06998 A51 2.11174 -0.00000 -0.00000 -0.00000 -0.00000 2.11174 A52 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A53 2.07577 0.00000 0.00000 0.00000 0.00000 2.07578 A54 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A55 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A56 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A57 2.09651 -0.00000 0.00000 -0.00000 -0.00000 2.09651 A58 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A59 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A60 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A61 2.08850 0.00000 -0.00000 0.00000 0.00000 2.08850 A62 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A63 2.11024 0.00000 -0.00000 -0.00000 -0.00000 2.11023 A64 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A65 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A66 2.10348 -0.00000 0.00000 -0.00001 -0.00001 2.10348 A67 2.13637 0.00000 -0.00000 0.00001 0.00001 2.13638 A68 2.04271 -0.00000 -0.00000 -0.00000 -0.00000 2.04271 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08801 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A71 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A72 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A73 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A74 2.13714 -0.00000 -0.00000 -0.00000 -0.00000 2.13713 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09886 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A77 2.12116 -0.00000 0.00000 0.00000 0.00000 2.12116 A78 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A79 2.12087 -0.00000 0.00000 0.00000 0.00000 2.12087 A80 2.08137 0.00000 -0.00000 0.00000 0.00000 2.08137 A81 2.08167 0.00000 -0.00000 0.00000 0.00000 2.08167 A82 2.05243 -0.00000 0.00000 -0.00000 -0.00000 2.05243 A83 2.14899 -0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14317 -0.00000 0.00000 -0.00001 -0.00001 3.14316 D1 -0.00051 0.00000 -0.00000 0.00000 0.00000 -0.00051 D2 3.13387 0.00000 0.00000 0.00002 0.00002 3.13389 D3 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D4 -3.12019 0.00000 0.00000 0.00001 0.00001 -3.12018 D5 1.19108 0.00000 0.00000 0.00006 0.00006 1.19113 D6 -0.91966 0.00000 0.00000 0.00005 0.00005 -0.91960 D7 -3.02098 0.00000 0.00000 0.00006 0.00006 -3.02092 D8 0.00974 0.00000 0.00000 0.00001 0.00001 0.00974 D9 3.07034 0.00000 -0.00000 0.00001 0.00001 3.07034 D10 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0.00000 -0.00000 -0.00000 0.00464 D101 -3.10467 -0.00000 -0.00000 -0.00000 -0.00000 -3.10467 D102 0.02630 0.00000 -0.00000 -0.00001 -0.00001 0.02629 D103 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D104 3.13105 0.00000 -0.00000 0.00001 0.00001 3.13105 D105 -0.02257 -0.00000 0.00000 0.00000 0.00000 -0.02257 D106 3.10359 -0.00000 0.00000 0.00000 0.00000 3.10360 D107 -3.12657 -0.00000 -0.00000 -0.00001 -0.00001 -3.12658 D108 -0.00040 -0.00000 -0.00000 -0.00001 -0.00001 -0.00041 D109 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00972 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D112 -3.13034 -0.00000 0.00000 0.00000 0.00000 -3.13034 D113 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D116 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D119 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D120 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00001 0.00001 3.12652 D122 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D123 -0.01287 0.00000 -0.00000 0.00001 0.00001 -0.01286 D124 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.957640D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937778 8.032463 6.703001 2 9 0 -2.025735 10.800208 2.879818 3 9 0 2.343475 9.523431 -0.077895 4 8 0 1.114490 8.395777 4.410686 5 7 0 1.137566 11.172877 5.045426 6 7 0 2.196907 10.902025 5.852317 7 7 0 2.707128 12.561589 4.380108 8 7 0 -0.473100 7.344037 6.498494 9 7 0 3.683643 4.168801 12.060724 10 6 0 3.100479 11.764949 5.408691 11 6 0 1.466801 12.152816 4.176340 12 6 0 -0.069178 10.381843 5.128974 13 6 0 -0.038796 9.165507 4.168676 14 6 0 -1.325174 8.302132 4.376580 15 6 0 -1.316780 7.079584 3.458963 16 6 0 -1.448043 7.873005 5.808642 17 6 0 -2.168562 7.340688 8.068542 18 6 0 -0.856985 7.038126 7.787006 19 6 0 2.911935 4.660489 11.333481 20 6 0 0.108234 6.433826 8.706734 21 6 0 -0.194159 6.256876 10.066131 22 6 0 0.718206 5.676712 10.929247 23 6 0 1.969324 5.258350 10.448362 24 6 0 2.284354 5.434488 9.092850 25 6 0 1.362512 6.015086 8.237629 26 6 0 0.053236 9.654170 2.732169 27 6 0 1.166617 9.346415 1.948720 28 6 0 1.258513 9.835042 0.654132 29 6 0 0.275359 10.633142 0.088437 30 6 0 -0.839829 10.947322 0.857895 31 6 0 -0.929432 10.457643 2.150766 32 1 0 4.083702 11.823210 5.854793 33 1 0 0.775819 12.532045 3.434759 34 1 0 1.001291 7.993385 5.289394 35 1 0 -2.190993 8.926146 4.134593 36 1 0 -2.717278 7.181562 8.985580 37 1 0 -1.151654 6.586570 10.457885 38 1 0 0.475559 5.546614 11.978547 39 1 0 3.250978 5.112555 8.720064 40 1 0 1.604694 6.145545 7.188541 41 1 0 1.958676 8.734433 2.361114 42 1 0 0.384763 10.997582 -0.926345 43 1 0 -1.639384 11.568170 0.469942 44 1 0 -0.929107 11.020712 4.913656 45 1 0 -0.145004 10.035575 6.162369 46 1 0 -0.428029 6.473054 3.647697 47 1 0 -2.201807 6.461357 3.626274 48 1 0 -1.306812 7.385074 2.409450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807178 0.000000 3 F 8.723255 5.428464 0.000000 4 O 4.669859 4.240973 4.788461 0.000000 5 N 5.405384 3.851650 5.515733 2.848808 0.000000 6 N 5.943319 5.164961 6.090108 3.087265 1.358910 7 N 7.600906 5.268142 5.407073 4.459979 2.198794 8 N 2.567176 5.239332 7.478753 2.825870 4.400643 9 N 9.352876 12.683122 13.334698 9.109937 10.234939 10 C 7.215763 5.796895 5.974955 4.036271 2.082196 11 C 6.539239 3.963373 5.077473 3.780791 1.350551 12 C 4.028153 3.010290 5.802521 2.421047 1.445318 13 C 4.013813 2.877729 4.882283 1.407524 2.486373 14 C 2.843493 2.995240 5.898551 2.441699 3.841044 15 C 3.749586 3.831588 5.646169 2.923904 5.029486 16 C 1.744883 4.180939 7.193805 2.965493 4.261106 17 C 1.713169 6.237911 9.564899 5.027083 5.895370 18 C 2.548229 6.292831 8.847393 4.138777 5.347023 19 C 8.187228 11.556000 12.417361 8.068971 9.224924 20 C 3.981051 7.587625 9.576621 4.828854 6.076454 21 C 4.689435 8.697105 10.954964 6.186399 7.151785 22 C 6.064399 9.928380 11.772678 7.074038 8.062447 23 C 6.767797 10.195859 11.363670 6.857677 8.053891 24 C 6.303294 9.271978 10.041191 5.662197 7.115186 25 C 4.991732 7.942527 9.078475 4.513834 6.069890 26 C 5.229112 2.378512 3.627499 2.351007 2.972104 27 C 6.416831 3.629265 2.350212 2.639641 3.595330 28 C 7.579378 4.083076 1.345402 4.025409 4.592156 29 C 7.800015 3.621429 2.352920 4.938803 5.060282 30 C 6.860252 2.348656 3.610622 4.790831 4.636419 31 C 5.535142 1.360422 4.068366 3.679150 3.628099 32 H 8.024363 6.871843 6.596526 4.759093 3.123736 33 H 6.687185 3.340048 4.883445 4.263313 2.138328 34 H 4.185221 4.779874 5.740235 0.973069 3.191748 35 H 2.820120 2.261389 6.217974 3.359127 4.117854 36 H 2.445980 7.131140 10.641530 6.089863 6.805529 37 H 4.402272 8.714692 11.482323 6.706509 7.454492 38 H 6.757344 10.800166 12.832068 8.111627 8.953281 39 H 7.134081 9.710899 9.883495 5.823648 7.395740 40 H 4.942698 7.308282 8.047174 3.608369 5.484999 41 H 6.581793 4.517965 2.592172 2.242338 3.718301 42 H 8.833919 4.509582 2.594136 5.982122 6.021585 43 H 7.282724 2.558620 4.510460 5.759979 5.366821 44 H 4.020715 2.321144 6.153635 3.364454 2.076452 45 H 3.479127 3.859656 6.737634 2.709918 2.045972 46 H 4.250351 4.676169 5.555724 2.580384 5.147142 47 H 3.532177 4.406112 6.614889 3.918560 5.946749 48 H 4.638291 3.521538 4.907551 3.299875 5.222146 6 7 8 9 10 6 N 0.000000 7 N 2.276374 0.000000 8 N 4.495081 6.467167 0.000000 9 N 9.278524 11.418596 7.635380 0.000000 10 C 1.325852 1.359170 5.788143 10.113905 0.000000 11 C 2.215046 1.321751 5.681546 11.437761 2.082795 12 C 2.434945 3.608319 3.356635 10.036668 3.469575 13 C 3.293708 4.372433 2.989051 10.055250 4.260257 14 C 4.619773 5.865360 2.479213 10.060752 5.713385 15 C 5.717097 6.862414 3.165514 10.366638 6.728021 16 C 4.739465 6.425650 1.306222 8.896283 5.999687 17 C 6.054098 8.039571 2.310770 7.761874 7.376428 18 C 5.291408 7.403951 1.378845 6.864036 6.607629 19 C 8.337338 10.527047 6.483594 1.168834 9.252677 20 C 5.698689 7.938729 2.458202 5.400291 6.946329 21 C 6.711992 8.972053 3.740022 4.834853 7.930023 22 C 7.434089 9.708171 4.881676 3.513951 8.556775 23 C 7.281929 9.523936 5.090872 2.593399 8.307444 24 C 6.356309 8.554779 4.240355 3.516852 7.369792 25 C 5.501645 7.716551 2.856602 4.838643 6.639604 26 C 3.985950 4.267544 4.449601 11.414511 4.572183 27 C 4.326603 4.315341 5.234370 11.635967 4.643333 28 C 5.388892 4.838950 6.584843 12.965256 5.451900 29 C 6.081691 5.296305 7.243427 14.026395 6.129225 30 C 5.845346 5.252879 6.703320 13.853285 6.074890 31 C 4.865486 4.756167 5.367077 12.610998 5.344466 32 H 2.099663 2.148222 6.421977 9.862231 1.081263 33 H 3.243616 2.150468 6.153185 12.361495 3.144661 34 H 3.194772 4.960360 2.014299 8.226382 4.318046 35 H 5.109632 6.104777 3.322988 10.952955 6.138551 36 H 6.914362 8.920720 3.353853 7.713950 8.224832 37 H 7.144737 9.355769 4.087905 5.638687 8.389911 38 H 8.317101 10.579511 5.844798 3.492410 9.419177 39 H 6.546221 8.638235 4.876848 3.498268 7.432509 40 H 4.975974 7.090012 2.495952 5.654000 6.081360 41 H 4.116274 4.391314 4.996463 10.858312 4.446962 42 H 7.017354 5.999828 8.319408 15.039242 6.935175 43 H 6.643104 5.930299 7.452983 14.745558 6.848085 44 H 3.266058 3.985119 4.029589 10.922761 4.127531 45 H 2.516231 4.206169 2.732216 9.157957 3.753922 46 H 5.600573 6.887372 2.981222 9.643363 6.599669 47 H 6.635020 7.866304 3.466584 10.537281 7.708394 48 H 6.041385 6.840433 4.173373 11.331202 6.899491 11 12 13 14 15 11 C 0.000000 12 C 2.530433 0.000000 13 C 3.345279 1.550022 0.000000 14 C 4.760566 2.543388 1.563141 0.000000 15 C 5.831006 3.905171 2.547157 1.528631 0.000000 16 C 5.429319 2.942361 2.519132 1.500016 2.483493 17 C 7.177860 4.721980 4.803627 3.907207 4.694884 18 C 6.678094 4.343526 4.276389 3.667140 4.352596 19 C 10.461742 8.950801 8.963060 8.922619 9.259703 20 C 7.421389 5.330917 5.298837 4.929042 5.476017 21 C 8.497678 6.434788 6.577557 6.150875 6.752170 22 C 9.386271 7.510087 7.645265 7.348856 7.868568 23 C 9.334048 7.661694 7.663739 7.548832 7.935179 24 C 8.365189 6.762229 6.600381 6.595095 6.885869 25 C 7.360480 5.548156 5.333404 5.230864 5.580987 26 C 3.213570 2.507822 1.520136 2.536160 3.005606 27 C 3.595593 3.565574 2.532578 3.632362 3.686003 28 C 4.221541 4.699571 3.805694 4.783500 4.700187 29 C 4.521051 5.058545 4.347527 5.136485 5.150061 30 C 4.217326 4.376732 3.844188 4.428739 4.685342 31 C 3.566300 3.100889 2.556327 3.123634 3.643171 32 H 3.126342 4.455420 5.186653 6.621106 7.576754 33 H 1.082227 2.864918 3.540594 4.815948 5.840281 34 H 4.330872 2.622283 1.926567 2.518133 3.091758 35 H 4.877766 2.758613 2.165734 1.094346 2.151863 36 H 8.083853 5.668125 5.857719 4.943330 5.702218 37 H 8.791883 6.631225 6.887926 6.321039 7.018208 38 H 10.271265 8.401954 8.622937 8.284046 8.840011 39 H 8.567029 7.189211 6.925617 7.069683 7.239669 40 H 6.721582 4.998988 4.576114 4.598056 4.828788 41 H 3.901580 3.806206 2.728186 3.877197 3.830458 42 H 5.342543 6.103449 5.430942 6.189535 6.121836 43 H 4.871097 5.057618 4.692046 5.101720 5.402381 44 H 2.750576 1.092700 2.188477 2.799285 4.218875 45 H 3.320382 1.092499 2.177868 2.754391 4.173649 46 H 6.010785 4.195425 2.769878 2.163716 1.092419 47 H 6.793671 4.709185 3.505031 2.172532 1.092461 48 H 5.791908 4.231806 2.805830 2.170468 1.093116 16 17 18 19 20 16 C 0.000000 17 C 2.430979 0.000000 18 C 2.227172 1.375151 0.000000 19 C 7.736505 6.607174 5.695209 0.000000 20 C 3.590567 2.532486 1.463805 4.231462 0.000000 21 C 4.723379 3.010528 2.498820 3.715164 1.403821 22 C 5.978038 4.391569 3.769397 2.451237 2.425872 23 C 6.327861 5.207857 4.270649 1.424566 2.806897 24 C 5.537434 4.950886 3.760970 2.452216 2.425544 25 C 4.153439 3.775486 2.485124 3.717519 1.403074 26 C 3.858895 6.226192 5.763989 10.348507 6.787420 27 C 4.889415 7.252488 6.596116 10.633804 7.434655 28 C 6.143615 8.540499 7.948331 11.981582 8.816791 29 C 6.580973 8.971905 8.571716 13.002890 9.588390 30 C 5.859287 8.171094 7.955795 12.780372 9.103556 31 C 4.508810 6.802274 6.592841 11.518913 7.761995 32 H 6.797533 8.005280 7.144289 9.093604 7.278968 33 H 5.682212 7.555893 7.196613 11.354039 8.088737 34 H 2.506660 4.265870 3.256344 7.161686 3.861086 35 H 2.112704 4.241478 4.322536 9.801005 5.692325 36 H 3.490271 1.080448 2.217621 6.599734 2.936048 37 H 4.833035 2.704026 2.724762 4.581398 2.162678 38 H 6.868775 5.049576 4.644276 2.671564 3.409815 39 H 6.178775 5.895802 4.631823 2.673811 3.409220 40 H 3.769276 4.054656 2.686025 4.592908 2.151142 41 H 4.922726 7.179927 6.343951 9.899954 6.998844 42 H 7.647365 10.039937 9.650995 14.030277 10.663045 43 H 6.495581 8.711507 8.641346 13.654561 9.862068 44 H 3.313360 5.003212 4.911449 9.819378 6.041774 45 H 2.549460 3.871783 3.482968 8.060821 4.417071 46 H 2.769471 4.829712 4.199666 8.573916 5.087531 47 H 2.706222 4.528584 4.410544 9.423085 5.581050 48 H 3.436936 5.724501 5.407479 10.240095 6.524034 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413258 1.404128 0.000000 24 C 2.786867 2.425665 1.402741 0.000000 25 C 2.413526 2.788268 2.414169 1.385023 0.000000 26 C 8.086397 9.135341 9.084837 7.952476 6.728093 27 C 8.791435 9.711729 9.465756 8.221381 7.119446 28 C 10.173458 11.097821 10.834127 9.572313 8.491896 29 C 10.905344 11.928348 11.793471 10.589689 9.429617 30 C 10.354167 11.473401 11.499252 10.390685 9.145366 31 C 8.991111 10.130832 10.212029 9.151669 7.876498 32 H 8.186547 8.651942 8.286668 7.385015 6.842301 33 H 9.181160 10.157080 10.174562 9.201358 8.116805 34 H 5.221281 6.103692 5.918822 4.760303 3.568786 35 H 6.804079 8.074007 8.403847 7.536890 6.159267 36 H 2.896336 4.224330 5.272828 5.299066 4.308687 37 H 1.085802 2.132229 3.391867 3.872565 3.402523 38 H 2.147168 1.084819 2.157753 3.407574 3.873064 39 H 3.871736 3.407888 2.156597 1.084884 2.147932 40 H 3.395408 3.872796 3.398015 2.143346 1.084554 41 H 8.374979 9.181576 8.802661 7.504130 6.502591 42 H 11.985156 12.999150 12.838753 11.616399 10.476625 43 H 11.062792 12.233748 12.345261 11.285934 10.009250 44 H 7.055656 8.213362 8.499334 7.681008 6.430910 45 H 5.433263 6.516744 6.757367 5.971558 4.769030 46 H 6.426331 7.414108 7.312445 6.171331 4.948055 47 H 6.748646 7.904149 8.086189 7.145877 5.845351 48 H 7.818926 8.922228 8.937569 7.833843 6.555138 26 27 28 29 30 26 C 0.000000 27 C 1.395751 0.000000 28 C 2.409075 1.386780 0.000000 29 C 2.827904 2.431185 1.386927 0.000000 30 C 2.445957 2.789018 2.383637 1.390833 0.000000 31 C 1.396150 2.380981 2.722985 2.394894 1.385398 32 H 5.540774 5.468209 6.243507 7.012176 7.069465 33 H 3.049249 3.536845 3.903678 3.879969 3.429561 34 H 3.193183 3.608065 4.994349 5.877521 5.635037 35 H 2.744700 4.028425 4.983853 5.036676 4.080140 36 H 7.272874 8.323979 9.605254 10.001422 9.152323 37 H 8.399323 9.241051 10.605425 11.222146 10.548611 38 H 10.126494 10.747720 12.134497 12.933969 12.432489 39 H 8.167418 8.253559 9.556728 10.669404 10.610980 40 H 5.880198 6.155746 7.512039 8.503948 8.313232 41 H 2.148092 1.082566 2.148338 3.406422 3.871456 42 H 3.911443 3.406412 2.147754 1.083775 2.164639 43 H 3.412627 3.872547 3.381637 2.164731 1.084089 44 H 2.755235 3.998271 4.933056 4.988355 4.057407 45 H 3.457028 4.466557 5.687772 6.117715 5.426924 46 H 3.345042 3.699408 4.807163 5.519911 5.288823 47 H 4.009825 4.741732 5.673552 6.004701 5.444519 48 H 2.665085 3.190138 3.957825 4.294218 3.913439 31 32 33 34 35 31 C 0.000000 32 H 6.380918 0.000000 33 H 2.976518 4.159460 0.000000 34 H 4.432973 4.948585 4.908150 0.000000 35 H 2.805814 7.122069 4.721678 3.520551 0.000000 36 H 7.787412 8.809089 8.464101 5.305525 5.181952 37 H 9.167487 8.718934 9.401496 5.773006 6.821867 38 H 11.075987 9.482337 11.040051 7.141978 8.947589 39 H 9.444653 7.344120 9.439793 5.012960 8.073727 40 H 7.098955 6.337211 7.454213 2.717603 5.609419 41 H 3.369698 5.124654 4.119917 3.168685 4.516827 42 H 3.389284 7.768375 4.639690 6.931141 6.044705 43 H 2.135994 7.862276 3.943653 6.555865 4.551289 44 H 2.819683 5.163138 2.716254 3.610030 2.566418 45 H 4.109310 4.601326 3.810529 2.499323 3.086872 46 H 4.285925 7.338335 6.181097 2.655096 3.059864 47 H 4.445938 8.557067 6.764331 3.920831 2.516682 48 H 3.106447 7.786212 5.646230 3.740517 2.476448 36 37 38 39 40 36 H 0.000000 37 H 2.229995 0.000000 38 H 4.671736 2.457995 0.000000 39 H 6.322292 4.957410 4.302217 0.000000 40 H 4.793968 4.298903 4.957603 2.474446 0.000000 41 H 8.255877 8.935612 10.239963 7.431305 5.489234 42 H 11.064851 12.305214 14.009194 11.657698 9.533198 43 H 9.639516 11.171984 13.159791 11.560931 9.223257 44 H 5.875133 7.102789 9.047183 8.177296 5.946638 45 H 4.767862 5.600039 7.373181 6.504662 4.387119 46 H 5.851123 6.849466 8.430767 6.412095 4.095949 47 H 5.431995 6.912989 8.818476 7.582799 5.222924 48 H 6.728768 8.089437 9.905777 8.109356 5.731755 41 42 43 44 45 41 H 0.000000 42 H 4.290272 0.000000 43 H 4.955061 2.524353 0.000000 44 H 4.481275 5.986017 4.533299 0.000000 45 H 4.535193 7.173282 6.081590 1.773300 0.000000 46 H 3.530650 6.484893 6.125823 4.747096 4.369810 47 H 4.906844 6.927771 6.029783 4.905592 4.841203 48 H 3.533627 5.199919 4.622833 4.430753 4.739130 46 47 48 46 H 0.000000 47 H 1.773947 0.000000 48 H 1.771242 1.770573 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372173 0.0717849 0.0647790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7407948394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000031 0.000022 -0.000028 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3231 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1355 728. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 5 cycles NFock= 5 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 0.000000111 -0.000002008 -0.000000952 2 9 -0.000000610 -0.000000811 0.000001054 3 9 -0.000000430 0.000002809 0.000000816 4 8 0.000000007 0.000001729 0.000000467 5 7 0.000001924 -0.000001148 0.000000187 6 7 -0.000003388 0.000000390 0.000000740 7 7 -0.000001696 0.000001813 0.000000300 8 7 0.000001779 -0.000001407 0.000000850 9 7 0.000002932 -0.000000524 -0.000000156 10 6 -0.000002975 0.000002206 0.000001724 11 6 -0.000000935 0.000003661 0.000001829 12 6 -0.000002454 0.000000907 0.000001306 13 6 0.000001302 -0.000001675 -0.000000761 14 6 -0.000002003 -0.000001611 -0.000001047 15 6 0.000002087 -0.000000089 -0.000001157 16 6 -0.000000508 0.000000986 -0.000000679 17 6 0.000000834 -0.000002145 -0.000000876 18 6 0.000000745 -0.000001433 -0.000000820 19 6 0.000000153 0.000000063 -0.000002151 20 6 0.000001017 -0.000001336 -0.000000414 21 6 0.000000461 -0.000001268 -0.000001093 22 6 0.000001817 -0.000002043 0.000000341 23 6 0.000001325 -0.000000404 -0.000000850 24 6 0.000002898 -0.000000645 -0.000000513 25 6 0.000000452 -0.000000077 -0.000000697 26 6 -0.000002425 0.000001374 0.000000625 27 6 -0.000000575 0.000002385 -0.000000166 28 6 0.000001271 0.000001560 0.000000524 29 6 -0.000002206 0.000001836 0.000001308 30 6 -0.000000734 0.000001016 -0.000000532 31 6 -0.000000034 -0.000000909 0.000001709 32 1 -0.000002118 0.000001846 0.000001126 33 1 -0.000002182 0.000000114 0.000001573 34 1 0.000000409 0.000000064 0.000000765 35 1 -0.000000153 -0.000001046 -0.000000091 36 1 0.000000437 -0.000002838 -0.000001222 37 1 0.000000942 -0.000002518 -0.000000982 38 1 0.000001233 -0.000001900 -0.000001300 39 1 0.000001251 0.000000727 -0.000000679 40 1 0.000001067 0.000000176 -0.000000538 41 1 0.000000420 0.000001581 -0.000000105 42 1 -0.000000781 0.000002146 0.000000588 43 1 -0.000001005 0.000000420 0.000000746 44 1 -0.000001648 -0.000000648 0.000000885 45 1 -0.000000755 -0.000000807 -0.000000057 46 1 0.000001019 -0.000000126 -0.000000774 47 1 0.000001150 -0.000000840 -0.000000830 48 1 0.000000574 0.000000446 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002227 RMS 0.000000505 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.22D-10 DEPred=-3.96D-10 R= 8.14D-01 Trust test= 8.14D-01 RLast= 2.99D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00216 0.00327 0.00400 0.00759 Eigenvalues --- 0.00955 0.01190 0.01242 0.01377 0.01630 Eigenvalues --- 0.01658 0.01805 0.01881 0.02043 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02180 0.02204 0.02209 0.02216 0.02223 Eigenvalues --- 0.02231 0.02242 0.02255 0.02258 0.02273 Eigenvalues --- 0.02326 0.02436 0.02459 0.02573 0.03341 Eigenvalues --- 0.04423 0.04748 0.04870 0.05032 0.05490 Eigenvalues --- 0.05608 0.05648 0.05948 0.06572 0.06722 Eigenvalues --- 0.07456 0.08381 0.08740 0.09551 0.12707 Eigenvalues --- 0.15648 0.15840 0.15910 0.15982 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16017 Eigenvalues --- 0.16026 0.16043 0.16329 0.16678 0.16840 Eigenvalues --- 0.19307 0.19419 0.20605 0.22049 0.22261 Eigenvalues --- 0.22729 0.22985 0.23302 0.23520 0.24050 Eigenvalues --- 0.24448 0.24705 0.24870 0.24939 0.24997 Eigenvalues --- 0.25026 0.25269 0.25792 0.26090 0.26531 Eigenvalues --- 0.28299 0.29511 0.29822 0.29922 0.31767 Eigenvalues --- 0.33503 0.34039 0.34301 0.34515 0.34574 Eigenvalues --- 0.34651 0.34732 0.34946 0.35281 0.35325 Eigenvalues --- 0.35396 0.35464 0.35489 0.35515 0.35652 Eigenvalues --- 0.35720 0.36022 0.36394 0.37089 0.37941 Eigenvalues --- 0.38913 0.39567 0.41525 0.41949 0.42271 Eigenvalues --- 0.43002 0.43572 0.45191 0.45290 0.46415 Eigenvalues --- 0.46636 0.46767 0.46934 0.47231 0.47658 Eigenvalues --- 0.47905 0.49027 0.49523 0.50283 0.52053 Eigenvalues --- 0.52299 0.53548 0.54364 0.55635 0.58840 Eigenvalues --- 0.64573 0.68429 1.22770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.84297185D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58486587D-03 Quartic linear search produced a step of -0.10634. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 -0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 0.00000 -0.00000 0.00000 -0.00000 3.23742 R3 2.57082 -0.00000 -0.00000 0.00000 0.00000 2.57083 R4 2.54244 -0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 -0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83883 0.00000 -0.00000 0.00000 0.00000 1.83883 R7 2.56797 -0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 0.00000 -0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 0.00000 -0.00000 0.00000 0.00000 2.50550 R11 2.56846 0.00000 -0.00000 0.00000 0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46840 0.00000 -0.00000 0.00000 0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 0.00000 -0.00000 0.00000 0.00000 2.20878 R16 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 0.00000 -0.00000 0.00000 0.00000 2.92912 R19 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 -0.00000 -0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 -0.00000 0.00000 0.00000 2.88869 R24 2.83462 -0.00000 -0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 -0.00000 -0.00000 0.00000 0.00000 2.06437 R27 2.06445 0.00000 0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R31 2.76619 0.00000 0.00000 0.00000 0.00000 2.76619 R32 2.69204 -0.00000 0.00000 -0.00000 -0.00000 2.69204 R33 2.65284 -0.00000 -0.00000 0.00000 0.00000 2.65284 R34 2.65143 -0.00000 -0.00000 0.00000 0.00000 2.65143 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 -0.00000 -0.00000 0.00000 0.00000 2.65342 R38 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R39 2.65080 -0.00000 -0.00000 0.00000 0.00000 2.65080 R40 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 -0.00000 -0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R47 2.62091 0.00000 -0.00000 0.00000 0.00000 2.62091 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 -0.00000 -0.00000 -0.00000 -0.00000 1.55910 A2 1.86094 0.00000 -0.00000 0.00000 0.00000 1.86094 A3 1.91419 0.00000 -0.00000 0.00000 0.00000 1.91419 A4 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26251 0.00000 -0.00000 0.00000 0.00000 2.26251 A6 1.77508 -0.00000 -0.00000 0.00000 0.00000 1.77508 A7 1.77928 -0.00000 -0.00000 -0.00000 -0.00000 1.77928 A8 1.95581 -0.00000 0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 0.00000 0.00000 0.00000 0.00000 2.02357 A10 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A11 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A12 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93259 A13 2.14071 -0.00000 0.00000 -0.00000 -0.00000 2.14071 A14 2.20983 0.00000 -0.00000 0.00000 0.00000 2.20983 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90253 0.00000 -0.00000 0.00001 0.00001 1.90254 A17 1.86095 -0.00000 0.00000 -0.00000 -0.00000 1.86095 A18 1.93066 -0.00000 -0.00000 0.00000 0.00000 1.93066 A19 1.91629 -0.00000 0.00000 -0.00001 -0.00001 1.91629 A20 1.89345 0.00000 0.00000 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.539437D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937769 8.032477 6.703000 2 9 0 -2.025736 10.800195 2.879817 3 9 0 2.343466 9.523424 -0.077909 4 8 0 1.114493 8.395783 4.410689 5 7 0 1.137567 11.172871 5.045429 6 7 0 2.196879 10.902031 5.852359 7 7 0 2.707144 12.561590 4.380159 8 7 0 -0.473092 7.344042 6.498488 9 7 0 3.683646 4.168799 12.060718 10 6 0 3.100462 11.764960 5.408764 11 6 0 1.466825 12.152814 4.176355 12 6 0 -0.069186 10.381847 5.128960 13 6 0 -0.038796 9.165504 4.168668 14 6 0 -1.325175 8.302129 4.376573 15 6 0 -1.316784 7.079582 3.458955 16 6 0 -1.448038 7.873011 5.808637 17 6 0 -2.168550 7.340704 8.068541 18 6 0 -0.856976 7.038135 7.787002 19 6 0 2.911936 4.660485 11.333476 20 6 0 0.108242 6.433831 8.706729 21 6 0 -0.194144 6.256899 10.066131 22 6 0 0.718219 5.676731 10.929247 23 6 0 1.969328 5.258348 10.448357 24 6 0 2.284353 5.434467 9.092840 25 6 0 1.362512 6.015069 8.237620 26 6 0 0.053234 9.654162 2.732160 27 6 0 1.166613 9.346409 1.948708 28 6 0 1.258507 9.835035 0.654120 29 6 0 0.275347 10.633132 0.088428 30 6 0 -0.839838 10.947311 0.857888 31 6 0 -0.929437 10.457631 2.150759 32 1 0 4.083669 11.823224 5.854898 33 1 0 0.775864 12.532032 3.434749 34 1 0 1.001291 7.993393 5.289400 35 1 0 -2.190993 8.926144 4.134587 36 1 0 -2.717266 7.181579 8.985578 37 1 0 -1.151631 6.586610 10.457887 38 1 0 0.475577 5.546648 11.978550 39 1 0 3.250970 5.112517 8.720051 40 1 0 1.604688 6.145513 7.188529 41 1 0 1.958673 8.734426 2.361100 42 1 0 0.384748 10.997573 -0.926354 43 1 0 -1.639394 11.568159 0.469937 44 1 0 -0.929109 11.020718 4.913631 45 1 0 -0.145028 10.035581 6.162353 46 1 0 -0.428028 6.473055 3.647678 47 1 0 -2.201807 6.461352 3.626275 48 1 0 -1.306831 7.385076 2.409443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807161 0.000000 3 F 8.723250 5.428464 0.000000 4 O 4.669851 4.240968 4.788472 0.000000 5 N 5.405366 3.851655 5.515746 2.848797 0.000000 6 N 5.943277 5.164964 6.090166 3.087272 1.358908 7 N 7.600889 5.268178 5.407133 4.459980 2.198795 8 N 2.567177 5.239320 7.478750 2.825861 4.400629 9 N 9.352876 12.683115 13.334706 9.109933 10.234932 10 C 7.215727 5.796917 5.975040 4.036282 2.082195 11 C 6.539233 3.963404 5.077495 3.780785 1.350552 12 C 4.028141 3.010274 5.802522 2.421045 1.445319 13 C 4.013805 2.877722 4.882284 1.407523 2.486375 14 C 2.843490 2.995229 5.898550 2.441703 3.841044 15 C 3.749591 3.831576 5.646167 2.923917 5.029488 16 C 1.744882 4.180925 7.193802 2.965487 4.261093 17 C 1.713169 6.237895 9.564894 5.027071 5.895348 18 C 2.548230 6.292818 8.847390 4.138766 5.347005 19 C 8.187227 11.555994 12.417369 8.068967 9.224917 20 C 3.981053 7.587615 9.576622 4.828846 6.076440 21 C 4.689435 8.697090 10.954962 6.186386 7.151761 22 C 6.064400 9.928368 11.772679 7.074028 8.062427 23 C 6.767798 10.195852 11.363675 6.857672 8.053883 24 C 6.303297 9.271978 10.041201 5.662200 7.115191 25 C 4.991734 7.942526 9.078483 4.513836 6.069893 26 C 5.229104 2.378510 3.627499 2.351010 2.972115 27 C 6.416826 3.629263 2.350212 2.639651 3.595342 28 C 7.579373 4.083077 1.345401 4.025419 4.592170 29 C 7.800006 3.621429 2.352921 4.938810 5.060296 30 C 6.860241 2.348658 3.610623 4.790835 4.636432 31 C 5.535130 1.360422 4.068365 3.679151 3.628110 32 H 8.024316 6.871865 6.596634 4.759107 3.123735 33 H 6.687192 3.340086 4.883428 4.263296 2.138326 34 H 4.185211 4.779866 5.740246 0.973069 3.191735 35 H 2.820117 2.261377 6.217973 3.359130 4.117855 36 H 2.445979 7.131123 10.641525 6.089850 6.805507 37 H 4.402272 8.714672 11.482316 6.706491 7.454457 38 H 6.757344 10.800151 12.832067 8.111615 8.953255 39 H 7.134084 9.710903 9.883510 5.823656 7.395756 40 H 4.942701 7.308286 8.047186 3.608379 5.485017 41 H 6.581791 4.517963 2.592171 2.242351 3.718313 42 H 8.833910 4.509582 2.594137 5.982129 6.021599 43 H 7.282712 2.558622 4.510460 5.759982 5.366832 44 H 4.020714 2.321124 6.153625 3.364453 2.076457 45 H 3.479099 3.859629 6.737639 2.709918 2.045971 46 H 4.250363 4.676155 5.555712 2.580396 5.147142 47 H 3.532182 4.406105 6.614890 3.918568 5.946749 48 H 4.638288 3.521522 4.907557 3.299898 5.222154 6 7 8 9 10 6 N 0.000000 7 N 2.276374 0.000000 8 N 4.495054 6.467150 0.000000 9 N 9.278503 11.418559 7.635382 0.000000 10 C 1.325853 1.359171 5.788117 10.113865 0.000000 11 C 2.215046 1.321751 5.681538 11.437744 2.082794 12 C 2.434942 3.608322 3.356637 10.036683 3.469575 13 C 3.293718 4.372450 2.989046 10.055252 4.260275 14 C 4.619772 5.865375 2.479214 10.060756 5.713394 15 C 5.717108 6.862436 3.165520 10.366643 6.728044 16 C 4.739440 6.425642 1.306224 8.896285 5.999668 17 C 6.054047 8.039541 2.310769 7.761873 7.376378 18 C 5.291366 7.403923 1.378845 6.864036 6.607586 19 C 8.337317 10.527014 6.483595 1.168834 9.252639 20 C 5.698653 7.938698 2.458203 5.400290 6.946286 21 C 6.711939 8.972006 3.740022 4.834853 7.929958 22 C 7.434043 9.708124 4.881678 3.513951 8.556714 23 C 7.281904 9.523904 5.090874 2.593398 8.307404 24 C 6.356306 8.554765 4.240359 3.516851 7.369776 25 C 5.501639 7.716539 2.856605 4.838642 6.639589 26 C 3.985979 4.267585 4.449595 11.414513 4.572228 27 C 4.326649 4.315389 5.234367 11.635972 4.643398 28 C 5.388943 4.839011 6.584840 12.965262 5.451976 29 C 6.081734 5.296371 7.243421 14.026398 6.129297 30 C 5.845377 5.252940 6.703313 13.853286 6.074947 31 C 4.865509 4.756216 5.367069 12.610996 5.344509 32 H 2.099663 2.148222 6.421944 9.862173 1.081262 33 H 3.243613 2.150470 6.153181 12.361482 3.144661 34 H 3.194766 4.960351 2.014288 8.226379 4.318041 35 H 5.109627 6.104796 3.322989 10.952957 6.138558 36 H 6.914307 8.920686 3.353853 7.713949 8.224776 37 H 7.144667 9.355710 4.087904 5.638687 8.389830 38 H 8.317044 10.579454 5.844799 3.492410 9.419104 39 H 6.546239 8.638235 4.876852 3.498267 7.432515 40 H 4.975993 7.090021 2.495957 5.653998 6.081372 41 H 4.116326 4.391355 4.996462 10.858319 4.447030 42 H 7.017399 5.999897 8.319402 15.039246 6.935250 43 H 6.643130 5.930358 7.452976 14.745558 6.848136 44 H 3.266052 3.985125 4.029600 10.922783 4.127529 45 H 2.516219 4.206165 2.732214 9.157980 3.753912 46 H 5.600588 6.887387 2.981236 9.643377 6.599691 47 H 6.635022 7.866324 3.466584 10.537277 7.708409 48 H 6.041409 6.840469 4.173379 11.331215 6.899531 11 12 13 14 15 11 C 0.000000 12 C 2.530437 0.000000 13 C 3.345292 1.550024 0.000000 14 C 4.760581 2.543388 1.563141 0.000000 15 C 5.831023 3.905173 2.547158 1.528632 0.000000 16 C 5.429318 2.942356 2.519127 1.500016 2.483498 17 C 7.177846 4.721972 4.803619 3.907205 4.694888 18 C 6.678081 4.343525 4.276383 3.667140 4.352601 19 C 10.461727 8.950815 8.963062 8.922622 9.259708 20 C 7.421375 5.330924 5.298835 4.929044 5.476023 21 C 8.497653 6.434786 6.577551 6.150875 6.752178 22 C 9.386247 7.510091 7.645262 7.348858 7.868576 23 C 9.334034 7.661708 7.663740 7.548835 7.935185 24 C 8.365188 6.762253 6.600388 6.595101 6.885874 25 C 7.360481 5.548178 5.333411 5.230869 5.580991 26 C 3.213596 2.507820 1.520136 2.536158 3.005602 27 C 3.595615 3.565576 2.532580 3.632362 3.686001 28 C 4.221568 4.699570 3.805695 4.783499 4.700185 29 C 4.521084 5.058538 4.347526 5.136480 5.150053 30 C 4.217363 4.376723 3.844186 4.428733 4.685333 31 C 3.566336 3.100879 2.556323 3.123626 3.643162 32 H 3.126341 4.455419 5.186672 6.621114 7.576779 33 H 1.082226 2.864918 3.540597 4.815961 5.840289 34 H 4.330863 2.622284 1.926568 2.518137 3.091771 35 H 4.877785 2.758608 2.165735 1.094346 2.151862 36 H 8.083838 5.668117 5.857711 4.943327 5.702221 37 H 8.791849 6.631213 6.887915 6.321037 7.018216 38 H 10.271234 8.401952 8.622931 8.284047 8.840019 39 H 8.567038 7.189243 6.925630 7.069691 7.239672 40 H 6.721597 4.999021 4.576128 4.598064 4.828789 41 H 3.901595 3.806213 2.728189 3.877199 3.830458 42 H 5.342575 6.103442 5.430941 6.189530 6.121829 43 H 4.871135 5.057606 4.692044 5.101714 5.402372 44 H 2.750586 1.092699 2.188481 2.799290 4.218877 45 H 3.320383 1.092499 2.177865 2.754380 4.173644 46 H 6.010794 4.195429 2.769876 2.163718 1.092419 47 H 6.793688 4.709185 3.505031 2.172531 1.092461 48 H 5.791932 4.231805 2.805835 2.170466 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430978 0.000000 18 C 2.227172 1.375151 0.000000 19 C 7.736507 6.607172 5.695208 0.000000 20 C 3.590568 2.532486 1.463806 4.231460 0.000000 21 C 4.723380 3.010528 2.498821 3.715163 1.403822 22 C 5.978040 4.391570 3.769399 2.451235 2.425873 23 C 6.327863 5.207856 4.270649 1.424565 2.806896 24 C 5.537439 4.950886 3.760972 2.452215 2.425545 25 C 4.153444 3.775487 2.485125 3.717517 1.403075 26 C 3.858890 6.226184 5.763983 10.348508 6.787417 27 C 4.889412 7.252483 6.596113 10.633809 7.434656 28 C 6.143612 8.540494 7.948328 11.981587 8.816791 29 C 6.580967 8.971896 8.571709 13.002893 9.588387 30 C 5.859278 8.171083 7.955788 12.780373 9.103552 31 C 4.508800 6.802262 6.592832 11.518912 7.761990 32 H 6.797508 8.005214 7.144234 9.093548 7.278909 33 H 5.682215 7.555892 7.196609 11.354028 8.088730 34 H 2.506653 4.265855 3.256331 7.161683 3.861077 35 H 2.112703 4.241475 4.322535 9.801007 5.692327 36 H 3.490268 1.080448 2.217621 6.599732 2.936048 37 H 4.833033 2.704026 2.724762 4.581397 2.162678 38 H 6.868775 5.049576 4.644277 2.671563 3.409815 39 H 6.178781 5.895802 4.631825 2.673811 3.409221 40 H 3.769282 4.054656 2.686026 4.592907 2.151142 41 H 4.922726 7.179925 6.343949 9.899962 6.998846 42 H 7.647359 10.039928 9.650989 14.030281 10.663043 43 H 6.495572 8.711495 8.641338 13.654561 9.862063 44 H 3.313365 5.003217 4.911459 9.819400 6.041790 45 H 2.549443 3.871764 3.482963 8.060844 4.417080 46 H 2.769484 4.829727 4.199680 8.573929 5.087546 47 H 2.706225 4.528586 4.410544 9.423080 5.581049 48 H 3.436938 5.724501 5.407483 10.240106 6.524041 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413258 1.404128 0.000000 24 C 2.786869 2.425667 1.402741 0.000000 25 C 2.413527 2.788269 2.414168 1.385024 0.000000 26 C 8.086391 9.135338 9.084838 7.952482 6.728098 27 C 8.791432 9.711729 9.465760 8.221390 7.119453 28 C 10.173456 11.097821 10.834131 9.572322 8.491904 29 C 10.905338 11.928345 11.793473 10.589696 9.429622 30 C 10.354159 11.473396 11.499252 10.390691 9.145370 31 C 8.991102 10.130825 10.212027 9.151672 7.876500 32 H 8.186462 8.651859 8.286610 7.384987 6.842275 33 H 9.181146 10.157066 10.174554 9.201357 8.116806 34 H 5.221268 6.103682 5.918818 4.760306 3.568789 35 H 6.804078 8.074008 8.403849 7.536896 6.159272 36 H 2.896338 4.224331 5.272827 5.299066 4.308686 37 H 1.085801 2.132228 3.391867 3.872567 3.402523 38 H 2.147168 1.084819 2.157754 3.407576 3.873064 39 H 3.871738 3.407890 2.156598 1.084884 2.147932 40 H 3.395408 3.872797 3.398014 2.143346 1.084554 41 H 8.374979 9.181578 8.802667 7.504141 6.502599 42 H 11.985150 12.999148 12.838755 11.616407 10.476631 43 H 11.062783 12.233741 12.345260 11.285939 10.009253 44 H 7.055665 8.213375 8.499355 7.681038 6.430938 45 H 5.433262 6.516751 6.757387 5.971591 4.769059 46 H 6.426349 7.414126 7.312459 6.171343 4.948066 47 H 6.748649 7.904150 8.086185 7.145870 5.845344 48 H 7.818934 8.922238 8.937579 7.833855 6.555148 26 27 28 29 30 26 C 0.000000 27 C 1.395751 0.000000 28 C 2.409076 1.386780 0.000000 29 C 2.827903 2.431184 1.386928 0.000000 30 C 2.445957 2.789018 2.383638 1.390833 0.000000 31 C 1.396148 2.380979 2.722986 2.394893 1.385399 32 H 5.540824 5.468286 6.243599 7.012261 7.069530 33 H 3.049256 3.536834 3.903669 3.879974 3.429584 34 H 3.193186 3.608074 4.994359 5.877527 5.635040 35 H 2.744698 4.028425 4.983853 5.036671 4.080134 36 H 7.272866 8.323974 9.605248 10.001412 9.152312 37 H 8.399311 9.241043 10.605417 11.222134 10.548597 38 H 10.126488 10.747717 12.134494 12.933963 12.432481 39 H 8.167429 8.253573 9.556742 10.669416 10.610991 40 H 5.880209 6.155759 7.512051 8.503958 8.313241 41 H 2.148093 1.082566 2.148337 3.406422 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164639 43 H 3.412627 3.872546 3.381638 2.164730 1.084089 44 H 2.755229 3.998265 4.933046 4.988338 4.057389 45 H 3.457023 4.466560 5.687773 6.117708 5.426910 46 H 3.345031 3.699398 4.807151 5.519895 5.288807 47 H 4.009824 4.741733 5.673553 6.004698 5.444515 48 H 2.665084 3.190145 3.957829 4.294213 3.913428 31 32 33 34 35 31 C 0.000000 32 H 6.380965 0.000000 33 H 2.976545 4.159460 0.000000 34 H 4.432972 4.948581 4.908136 0.000000 35 H 2.805807 7.122074 4.721700 3.520553 0.000000 36 H 7.787400 8.809016 8.464102 5.305511 5.181948 37 H 9.167472 8.718831 9.401477 5.772987 6.821863 38 H 11.075978 9.482239 11.040032 7.141965 8.947588 39 H 9.444662 7.344119 9.439798 5.012970 8.073734 40 H 7.098963 6.337217 7.454223 2.717617 5.609426 41 H 3.369697 5.124735 4.119900 3.168698 4.516829 42 H 3.389284 7.768468 4.639693 6.931148 6.044699 43 H 2.135995 7.862335 3.943682 6.555866 4.551282 44 H 2.819667 5.163134 2.716265 3.610034 2.566418 45 H 4.109295 4.601313 3.810530 2.499325 3.086852 46 H 4.285910 7.338362 6.181093 2.655114 3.059865 47 H 4.445933 8.557082 6.764345 3.920838 2.516683 48 H 3.106435 7.786258 5.646240 3.740538 2.476440 36 37 38 39 40 36 H 0.000000 37 H 2.229999 0.000000 38 H 4.671737 2.457996 0.000000 39 H 6.322291 4.957411 4.302219 0.000000 40 H 4.793966 4.298903 4.957603 2.474446 0.000000 41 H 8.255874 8.935607 10.239963 7.431320 5.489248 42 H 11.064841 12.305202 14.009189 11.657712 9.533209 43 H 9.639504 11.171969 13.159782 11.560941 9.223266 44 H 5.875138 7.102789 9.047191 8.177331 5.946673 45 H 4.767844 5.600024 7.373182 6.504705 4.387160 46 H 5.851136 6.849485 8.430786 6.412102 4.095955 47 H 5.431994 6.912994 8.818479 7.582789 5.222913 48 H 6.728766 8.089443 9.905786 8.109368 5.731765 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524352 0.000000 44 H 4.481276 5.985999 4.533278 0.000000 45 H 4.535206 7.173274 6.081572 1.773298 0.000000 46 H 3.530641 6.484878 6.125808 4.747100 4.369814 47 H 4.906845 6.927770 6.029780 4.905595 4.841192 48 H 3.533638 5.199915 4.622819 4.430747 4.739124 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770573 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372167 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7403543231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2200 1149. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 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 0.000000309 -0.000002132 -0.000000673 2 9 -0.000000855 -0.000000681 0.000000409 3 9 0.000000140 0.000002804 0.000000349 4 8 -0.000000143 0.000001248 -0.000000298 5 7 0.000000368 0.000000742 -0.000000052 6 7 -0.000002216 0.000000557 0.000001373 7 7 -0.000002322 0.000002569 0.000001471 8 7 0.000000534 -0.000001099 0.000000426 9 7 0.000002132 -0.000000273 -0.000000776 10 6 -0.000002459 0.000001064 0.000000980 11 6 -0.000001580 0.000001197 0.000001463 12 6 -0.000002056 -0.000000345 0.000001178 13 6 0.000000551 0.000000519 -0.000000707 14 6 -0.000000771 -0.000001541 -0.000000347 15 6 0.000001784 0.000000130 -0.000000482 16 6 0.000000243 -0.000000518 -0.000000818 17 6 0.000000546 -0.000002304 -0.000000809 18 6 0.000000985 -0.000001482 -0.000000473 19 6 0.000001603 -0.000000366 -0.000001116 20 6 0.000001218 -0.000001285 -0.000000458 21 6 0.000000806 -0.000001401 -0.000001537 22 6 0.000001960 -0.000001924 -0.000000601 23 6 0.000000938 -0.000000388 -0.000000908 24 6 0.000001898 -0.000000315 -0.000000362 25 6 0.000000141 0.000000026 -0.000000558 26 6 -0.000001036 0.000000770 0.000000688 27 6 -0.000000064 0.000001824 -0.000000044 28 6 -0.000000477 0.000001905 0.000001138 29 6 -0.000000947 0.000001595 0.000000645 30 6 -0.000000786 0.000000806 0.000000171 31 6 -0.000000776 0.000000110 0.000001371 32 1 -0.000001902 0.000002016 0.000001256 33 1 -0.000002103 0.000000515 0.000001207 34 1 0.000000351 0.000000158 0.000000374 35 1 -0.000000140 -0.000000936 -0.000000153 36 1 0.000000437 -0.000002838 -0.000000809 37 1 0.000000662 -0.000002364 -0.000000850 38 1 0.000001274 -0.000001958 -0.000001078 39 1 0.000001413 0.000000666 -0.000000630 40 1 0.000001085 0.000000246 -0.000000662 41 1 0.000000227 0.000001796 0.000000053 42 1 -0.000000873 0.000002065 0.000000766 43 1 -0.000001220 0.000000456 0.000000722 44 1 -0.000001316 -0.000000373 0.000000657 45 1 -0.000000531 -0.000000513 0.000000379 46 1 0.000001118 0.000000003 -0.000000778 47 1 0.000001067 -0.000001026 -0.000000862 48 1 0.000000783 0.000000270 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002838 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000927 RMS 0.000000229 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.02D-10 DEPred=-1.54D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.07D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00239 0.00328 0.00403 0.00755 Eigenvalues --- 0.00953 0.01085 0.01209 0.01264 0.01625 Eigenvalues --- 0.01634 0.01805 0.01881 0.02042 0.02047 Eigenvalues --- 0.02122 0.02131 0.02154 0.02173 0.02173 Eigenvalues --- 0.02181 0.02193 0.02209 0.02216 0.02220 Eigenvalues --- 0.02232 0.02238 0.02256 0.02258 0.02272 Eigenvalues --- 0.02328 0.02437 0.02464 0.02775 0.03370 Eigenvalues --- 0.04499 0.04640 0.04887 0.05033 0.05540 Eigenvalues --- 0.05610 0.05687 0.05933 0.06598 0.06762 Eigenvalues --- 0.07542 0.08401 0.08831 0.09629 0.12710 Eigenvalues --- 0.15082 0.15695 0.15904 0.15975 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16018 Eigenvalues --- 0.16026 0.16068 0.16189 0.16440 0.16835 Eigenvalues --- 0.19172 0.19618 0.20534 0.22042 0.22342 Eigenvalues --- 0.22615 0.22992 0.23345 0.23522 0.24207 Eigenvalues --- 0.24489 0.24703 0.24847 0.24933 0.24998 Eigenvalues --- 0.25055 0.25274 0.25969 0.26101 0.26404 Eigenvalues --- 0.28805 0.29529 0.29887 0.29988 0.31855 Eigenvalues --- 0.33483 0.33921 0.34268 0.34496 0.34536 Eigenvalues --- 0.34586 0.34846 0.34948 0.35301 0.35376 Eigenvalues --- 0.35400 0.35465 0.35496 0.35522 0.35555 Eigenvalues --- 0.35737 0.36009 0.36300 0.37061 0.37925 Eigenvalues --- 0.39543 0.39887 0.41536 0.42156 0.42310 Eigenvalues --- 0.42963 0.43536 0.45194 0.45297 0.46444 Eigenvalues --- 0.46685 0.46911 0.47113 0.47497 0.47714 Eigenvalues --- 0.48056 0.49291 0.49480 0.51235 0.51351 Eigenvalues --- 0.52421 0.53512 0.54787 0.55337 0.58568 Eigenvalues --- 0.63178 0.67044 1.22664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.57839096D-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= 1.62038370D-03 Quartic linear search produced a step of 0.20866. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 -0.00000 -0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 0.00000 -0.00000 -0.00000 -0.00000 3.23742 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57083 R4 2.54244 0.00000 -0.00000 0.00000 -0.00000 2.54244 R5 2.65983 -0.00000 -0.00000 -0.00000 -0.00000 2.65983 R6 1.83883 0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 -0.00000 -0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 -0.00000 -0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 0.00000 0.00000 0.00000 0.00000 2.46841 R14 2.60564 -0.00000 -0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 0.00000 0.00000 0.00000 0.00000 2.20878 R16 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R17 2.04511 -0.00000 -0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 -0.00000 0.00000 0.00000 0.00000 2.92912 R19 2.06490 0.00000 -0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 -0.00000 -0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 0.00000 -0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 0.00000 -0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 0.00000 -0.00000 0.00000 0.00000 2.06445 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R31 2.76619 0.00000 0.00000 0.00000 0.00000 2.76619 R32 2.69204 0.00000 -0.00000 0.00000 -0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62091 0.00000 0.00000 0.00000 0.00000 2.62092 R48 2.62829 -0.00000 -0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61802 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 0.00000 -0.00000 0.00000 0.00000 1.55910 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A4 2.10303 -0.00000 -0.00000 -0.00000 -0.00000 2.10303 A5 2.26251 0.00000 0.00000 0.00000 0.00000 2.26251 A6 1.77508 -0.00000 0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 -0.00000 -0.00000 -0.00000 -0.00000 1.77928 A8 1.95581 0.00000 -0.00000 0.00000 0.00000 1.95581 A9 2.02357 0.00000 0.00000 0.00000 0.00000 2.02357 A10 2.11383 -0.00000 -0.00000 -0.00000 -0.00000 2.11383 A11 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A12 1.93259 0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14071 -0.00000 -0.00000 -0.00000 -0.00000 2.14070 A14 2.20983 0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A17 1.86095 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91629 0.00000 -0.00000 -0.00000 -0.00000 1.91629 A20 1.89344 0.00000 -0.00000 0.00000 0.00000 1.89345 A21 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A22 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A23 1.86364 0.00000 0.00000 0.00000 0.00000 1.86364 A24 1.91229 0.00000 -0.00000 0.00000 0.00000 1.91229 A25 1.91175 -0.00000 -0.00000 -0.00000 -0.00000 1.91174 A26 1.93164 -0.00000 -0.00000 0.00000 -0.00000 1.93164 A27 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93626 A28 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A29 1.88255 0.00000 0.00000 -0.00000 -0.00000 1.88255 A30 1.92277 0.00000 0.00000 0.00000 0.00001 1.92277 A31 1.90461 -0.00000 -0.00000 -0.00000 -0.00000 1.90461 A32 1.88539 -0.00000 -0.00000 0.00000 0.00000 1.88539 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.93500 0.00000 -0.00000 -0.00000 -0.00000 1.93500 A35 1.93144 -0.00000 -0.00000 -0.00000 -0.00000 1.93144 A36 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A37 1.88980 0.00000 0.00000 0.00000 0.00000 1.88981 A38 1.88870 0.00000 -0.00000 -0.00000 -0.00000 1.88870 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0.00000 -3.13508 D82 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D83 0.00400 -0.00000 -0.00000 0.00000 0.00000 0.00400 D84 3.13928 0.00000 -0.00000 0.00000 0.00000 3.13928 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D87 -3.12745 0.00000 -0.00000 0.00000 0.00000 -3.12745 D88 0.00891 -0.00000 -0.00000 0.00000 -0.00000 0.00891 D89 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D90 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D91 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D92 -3.13512 0.00000 -0.00000 0.00000 0.00000 -3.13512 D93 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D94 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13530 -0.00000 0.00000 -0.00000 -0.00000 -3.13530 D99 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D100 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.10467 0.00000 0.00000 0.00000 0.00000 -3.10467 D102 0.02630 0.00000 0.00000 0.00000 0.00000 0.02630 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D105 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D106 3.10360 -0.00000 -0.00000 -0.00000 -0.00000 3.10359 D107 -3.12658 -0.00000 0.00000 0.00000 0.00000 -3.12657 D108 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D109 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D110 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D111 0.00972 -0.00000 -0.00000 -0.00000 -0.00000 0.00972 D112 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D113 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D114 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D117 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D118 3.13983 -0.00000 -0.00000 -0.00000 -0.00000 3.13983 D119 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D120 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D122 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.075804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937759 8.032486 6.702997 2 9 0 -2.025738 10.800187 2.879825 3 9 0 2.343460 9.523444 -0.077918 4 8 0 1.114498 8.395780 4.410683 5 7 0 1.137570 11.172866 5.045421 6 7 0 2.196874 10.902038 5.852362 7 7 0 2.707135 12.561607 4.380170 8 7 0 -0.473087 7.344033 6.498485 9 7 0 3.683636 4.168794 12.060732 10 6 0 3.100452 11.764976 5.408775 11 6 0 1.466826 12.152812 4.176349 12 6 0 -0.069181 10.381839 5.128958 13 6 0 -0.038792 9.165497 4.168663 14 6 0 -1.325170 8.302120 4.376567 15 6 0 -1.316775 7.079575 3.458948 16 6 0 -1.448031 7.873006 5.808633 17 6 0 -2.168544 7.340712 8.068539 18 6 0 -0.856970 7.038135 7.787001 19 6 0 2.911928 4.660479 11.333486 20 6 0 0.108244 6.433830 8.706731 21 6 0 -0.194135 6.256924 10.066138 22 6 0 0.718225 5.676755 10.929257 23 6 0 1.969323 5.258343 10.448364 24 6 0 2.284341 5.434434 9.092842 25 6 0 1.362503 6.015039 8.237620 26 6 0 0.053233 9.654161 2.732157 27 6 0 1.166612 9.346415 1.948700 28 6 0 1.258502 9.835047 0.654114 29 6 0 0.275338 10.633145 0.088429 30 6 0 -0.839846 10.947317 0.857893 31 6 0 -0.929440 10.457630 2.150763 32 1 0 4.083655 11.823251 5.854918 33 1 0 0.775866 12.532019 3.434736 34 1 0 1.001296 7.993386 5.289392 35 1 0 -2.190989 8.926132 4.134580 36 1 0 -2.717261 7.181591 8.985576 37 1 0 -1.151613 6.586659 10.457895 38 1 0 0.475589 5.546693 11.978563 39 1 0 3.250949 5.112462 8.720051 40 1 0 1.604673 6.145463 7.188525 41 1 0 1.958674 8.734430 2.361085 42 1 0 0.384736 10.997592 -0.926351 43 1 0 -1.639404 11.568166 0.469947 44 1 0 -0.929110 11.020707 4.913639 45 1 0 -0.145011 10.035568 6.162350 46 1 0 -0.428021 6.473044 3.647672 47 1 0 -2.201800 6.461346 3.626261 48 1 0 -1.306819 7.385074 2.409438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807140 0.000000 3 F 8.723247 5.428464 0.000000 4 O 4.669847 4.240966 4.788478 0.000000 5 N 5.405354 3.851651 5.515739 2.848795 0.000000 6 N 5.943262 5.164960 6.090176 3.087282 1.358907 7 N 7.600875 5.268181 5.407148 4.459994 2.198795 8 N 2.567177 5.239316 7.478760 2.825865 4.400633 9 N 9.352877 12.683114 13.334736 9.109946 10.234943 10 C 7.215711 5.796916 5.975057 4.036296 2.082193 11 C 6.539221 3.963404 5.077485 3.780786 1.350552 12 C 4.028126 3.010270 5.802520 2.421043 1.445320 13 C 4.013798 2.877719 4.882284 1.407522 2.486375 14 C 2.843488 2.995225 5.898552 2.441703 3.841046 15 C 3.749598 3.831576 5.646170 2.923916 5.029487 16 C 1.744881 4.180915 7.193805 2.965487 4.261092 17 C 1.713169 6.237877 9.564897 5.027071 5.895340 18 C 2.548230 6.292808 8.847399 4.138769 5.347004 19 C 8.187227 11.555992 12.417397 8.068979 9.224928 20 C 3.981053 7.587608 9.576637 4.828853 6.076444 21 C 4.689436 8.697074 10.954972 6.186387 7.151749 22 C 6.064401 9.928356 11.772694 7.074033 8.062420 23 C 6.767798 10.195849 11.363700 6.857683 8.053893 24 C 6.303298 9.271983 10.041232 5.662218 7.115216 25 C 4.991735 7.942530 9.078511 4.513854 6.069918 26 C 5.229095 2.378509 3.627499 2.351012 2.972111 27 C 6.416822 3.629263 2.350211 2.639656 3.595337 28 C 7.579367 4.083077 1.345401 4.025424 4.592163 29 C 7.799995 3.621429 2.352921 4.938813 5.060288 30 C 6.860227 2.348658 3.610623 4.790837 4.636425 31 C 5.535116 1.360422 4.068365 3.679151 3.628104 32 H 8.024300 6.871865 6.596662 4.759125 3.123733 33 H 6.687177 3.340082 4.883402 4.263287 2.138325 34 H 4.185207 4.779862 5.740253 0.973070 3.191737 35 H 2.820112 2.261371 6.217970 3.359130 4.117857 36 H 2.445978 7.131103 10.641527 6.089850 6.805498 37 H 4.402271 8.714646 11.482317 6.706486 7.454430 38 H 6.757345 10.800133 12.832079 8.111616 8.953240 39 H 7.134084 9.710916 9.883550 5.823680 7.395795 40 H 4.942700 7.308299 8.047221 3.608407 5.485058 41 H 6.581792 4.517963 2.592169 2.242358 3.718312 42 H 8.833900 4.509582 2.594138 5.982133 6.021590 43 H 7.282696 2.558624 4.510460 5.759983 5.366824 44 H 4.020688 2.321125 6.153630 3.364453 2.076460 45 H 3.479092 3.859630 6.737634 2.709909 2.045969 46 H 4.250371 4.676159 5.555724 2.580400 5.147146 47 H 3.532197 4.406099 6.614891 3.918569 5.946749 48 H 4.638293 3.521521 4.907555 3.299891 5.222146 6 7 8 9 10 6 N 0.000000 7 N 2.276376 0.000000 8 N 4.495061 6.467160 0.000000 9 N 9.278518 11.418577 7.635384 0.000000 10 C 1.325853 1.359171 5.788125 10.113883 0.000000 11 C 2.215046 1.321751 5.681543 11.437757 2.082793 12 C 2.434939 3.608325 3.356637 10.036686 3.469574 13 C 3.293725 4.372461 2.989050 10.055261 4.260284 14 C 4.619777 5.865384 2.479216 10.060761 5.713402 15 C 5.717114 6.862447 3.165523 10.366651 6.728054 16 C 4.739439 6.425644 1.306225 8.896288 5.999669 17 C 6.054036 8.039531 2.310769 7.761873 7.376366 18 C 5.291365 7.403924 1.378845 6.864037 6.607585 19 C 8.337330 10.527030 6.483597 1.168834 9.252655 20 C 5.698656 7.938704 2.458204 5.400290 6.946291 21 C 6.711923 8.971991 3.740022 4.834853 7.929942 22 C 7.434033 9.708115 4.881678 3.513950 8.556704 23 C 7.281916 9.523918 5.090876 2.593399 8.307418 24 C 6.356340 8.554802 4.240362 3.516851 7.369814 25 C 5.501671 7.716574 2.856608 4.838643 6.639624 26 C 3.985985 4.267598 4.449599 11.414526 4.572239 27 C 4.326660 4.315406 5.234375 11.635994 4.643414 28 C 5.388951 4.839025 6.584848 12.965286 5.451990 29 C 6.081738 5.296381 7.243426 14.026417 6.129306 30 C 5.845378 5.252946 6.703315 13.853297 6.074952 31 C 4.865509 4.756223 5.367069 12.611004 5.344514 32 H 2.099662 2.148222 6.421953 9.862193 1.081262 33 H 3.243612 2.150471 6.153181 12.361491 3.144660 34 H 3.194777 4.960365 2.014291 8.226390 4.318055 35 H 5.109630 6.104803 3.322991 10.952962 6.138563 36 H 6.914295 8.920673 3.353852 7.713949 8.224762 37 H 7.144634 9.355677 4.087902 5.638687 8.389795 38 H 8.317024 10.579433 5.844799 3.492408 9.419081 39 H 6.546290 8.638291 4.876855 3.498268 7.432574 40 H 4.976047 7.090077 2.495959 5.654000 6.081431 41 H 4.116344 4.391376 4.996473 10.858346 4.447053 42 H 7.017402 5.999904 8.319408 15.039267 6.935259 43 H 6.643128 5.930360 7.452976 14.745567 6.848137 44 H 3.266047 3.985128 4.029593 10.922777 4.127526 45 H 2.516205 4.206159 2.732212 9.157974 3.753899 46 H 5.600601 6.887406 2.981239 9.643385 6.599709 47 H 6.635029 7.866334 3.466591 10.537289 7.708419 48 H 6.041410 6.840476 4.173380 11.331222 6.899536 11 12 13 14 15 11 C 0.000000 12 C 2.530440 0.000000 13 C 3.345294 1.550025 0.000000 14 C 4.760584 2.543390 1.563142 0.000000 15 C 5.831024 3.905173 2.547157 1.528631 0.000000 16 C 5.429317 2.942351 2.519125 1.500016 2.483502 17 C 7.177838 4.721961 4.803615 3.907204 4.694894 18 C 6.678080 4.343519 4.276384 3.667141 4.352606 19 C 10.461739 8.950818 8.963071 8.922627 9.259714 20 C 7.421379 5.330921 5.298839 4.929047 5.476030 21 C 8.497641 6.434771 6.577548 6.150876 6.752187 22 C 9.386240 7.510080 7.645263 7.348861 7.868586 23 C 9.334044 7.661710 7.663748 7.548839 7.935191 24 C 8.365216 6.762268 6.600403 6.595107 6.885876 25 C 7.360507 5.548193 5.333426 5.230875 5.580992 26 C 3.213595 2.507819 1.520135 2.536157 3.005602 27 C 3.595611 3.565575 2.532580 3.632363 3.686003 28 C 4.221560 4.699569 3.805695 4.783500 4.700188 29 C 4.521075 5.058535 4.347525 5.136480 5.150056 30 C 4.217357 4.376720 3.844185 4.428732 4.685336 31 C 3.566333 3.100876 2.556322 3.123625 3.643162 32 H 3.126340 4.455417 5.186683 6.621123 7.576793 33 H 1.082226 2.864920 3.540590 4.815957 5.840280 34 H 4.330867 2.622283 1.926568 2.518136 3.091768 35 H 4.877788 2.758611 2.165735 1.094346 2.151861 36 H 8.083828 5.668105 5.857707 4.943325 5.702227 37 H 8.791821 6.631186 6.887904 6.321035 7.018227 38 H 10.271218 8.401935 8.622928 8.284049 8.840031 39 H 8.567080 7.189267 6.925650 7.069699 7.239672 40 H 6.721641 4.999049 4.576151 4.598071 4.828785 41 H 3.901594 3.806216 2.728191 3.877202 3.830459 42 H 5.342565 6.103438 5.430940 6.189531 6.121833 43 H 4.871127 5.057603 4.692043 5.101713 5.402376 44 H 2.750594 1.092699 2.188483 2.799290 4.218878 45 H 3.320383 1.092499 2.177865 2.754386 4.173645 46 H 6.010800 4.195433 2.769880 2.163719 1.092419 47 H 6.793688 4.709185 3.505031 2.172530 1.092461 48 H 5.791926 4.231800 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723380 3.010529 2.498821 3.715163 1.403821 22 C 5.978041 4.391571 3.769399 2.451234 2.425873 23 C 6.327865 5.207856 4.270650 1.424565 2.806897 24 C 5.537442 4.950886 3.760973 2.452215 2.425546 25 C 4.153447 3.775485 2.485125 3.717517 1.403074 26 C 3.858888 6.226180 5.763984 10.348520 6.787422 27 C 4.889414 7.252484 6.596120 10.633830 7.434667 28 C 6.143614 8.540494 7.948334 11.981609 8.816803 29 C 6.580965 8.971891 8.571711 13.002910 9.588394 30 C 5.859274 8.171073 7.955785 12.780382 9.103554 31 C 4.508795 6.802252 6.592827 11.518918 7.761989 32 H 6.797510 8.005202 7.144233 9.093567 7.278915 33 H 5.682210 7.555881 7.196605 11.354037 8.088731 34 H 2.506652 4.265855 3.256333 7.161694 3.861083 35 H 2.112703 4.241473 4.322536 9.801010 5.692329 36 H 3.490267 1.080448 2.217621 6.599731 2.936048 37 H 4.833031 2.704028 2.724761 4.581396 2.162677 38 H 6.868776 5.049578 4.644277 2.671562 3.409815 39 H 6.178785 5.895801 4.631825 2.673811 3.409221 40 H 3.769285 4.054652 2.686024 4.592907 2.151141 41 H 4.922731 7.179931 6.343961 9.899988 6.998863 42 H 7.647358 10.039923 9.650991 14.030300 10.663051 43 H 6.495567 8.711484 8.641334 13.654568 9.862063 44 H 3.313354 5.003194 4.911444 9.819394 6.041779 45 H 2.549442 3.871755 3.482956 8.060838 4.417073 46 H 2.769488 4.829734 4.199687 8.573937 5.087554 47 H 2.706233 4.528600 4.410556 9.423091 5.581061 48 H 3.436938 5.724505 5.407487 10.240111 6.524046 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404128 0.000000 24 C 2.786869 2.425667 1.402741 0.000000 25 C 2.413526 2.788269 2.414168 1.385024 0.000000 26 C 8.086389 9.135340 9.084848 7.952500 6.728114 27 C 8.791438 9.711738 9.465778 8.221416 7.119477 28 C 10.173460 11.097831 10.834150 9.572349 8.491928 29 C 10.905337 11.928349 11.793487 10.589719 9.429642 30 C 10.354153 11.473394 11.499260 10.390707 9.145385 31 C 8.991093 10.130821 10.212032 9.151686 7.876512 32 H 8.186443 8.651847 8.286626 7.385030 6.842314 33 H 9.181133 10.157058 10.174560 9.201379 8.116826 34 H 5.221269 6.103686 5.918828 4.760323 3.568806 35 H 6.804077 8.074009 8.403853 7.536902 6.159278 36 H 2.896340 4.224333 5.272827 5.299064 4.308684 37 H 1.085801 2.132229 3.391867 3.872567 3.402521 38 H 2.147168 1.084819 2.157753 3.407575 3.873063 39 H 3.871737 3.407890 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398014 2.143347 1.084554 41 H 8.374990 9.181594 8.802691 7.504171 6.502628 42 H 11.985151 12.999153 12.838771 11.616431 10.476652 43 H 11.062773 12.233736 12.345265 11.285954 10.009266 44 H 7.055640 8.213355 8.499349 7.681045 6.430945 45 H 5.433242 6.516735 6.757381 5.971597 4.769067 46 H 6.426361 7.414138 7.312467 6.171345 4.948068 47 H 6.748668 7.904168 8.086196 7.145874 5.845347 48 H 7.818941 8.922246 8.937585 7.833857 6.555150 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409077 1.386780 0.000000 29 C 2.827903 2.431183 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396147 2.380979 2.722986 2.394893 1.385399 32 H 5.540839 5.468309 6.243621 7.012277 7.069539 33 H 3.049243 3.536814 3.903645 3.879950 3.429566 34 H 3.193188 3.608080 4.994364 5.877530 5.635041 35 H 2.744695 4.028423 4.983849 5.036665 4.080129 36 H 7.272860 8.323974 9.605247 10.001404 9.152300 37 H 8.399301 9.241040 10.605414 11.222124 10.548581 38 H 10.126486 10.747723 12.134500 12.933963 12.432474 39 H 8.167454 8.253606 9.556778 10.669448 10.611016 40 H 5.880233 6.155790 7.512083 8.503986 8.313265 41 H 2.148094 1.082567 2.148336 3.406421 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164638 43 H 3.412627 3.872545 3.381637 2.164729 1.084088 44 H 2.755234 3.998271 4.933050 4.988342 4.057392 45 H 3.457022 4.466557 5.687769 6.117704 5.426909 46 H 3.345038 3.699408 4.807163 5.519906 5.288816 47 H 4.009821 4.741733 5.673553 6.004696 5.444512 48 H 2.665078 3.190140 3.957827 4.294213 3.913429 31 32 33 34 35 31 C 0.000000 32 H 6.380973 0.000000 33 H 2.976532 4.159460 0.000000 34 H 4.432971 4.948598 4.908131 0.000000 35 H 2.805802 7.122080 4.721697 3.520552 0.000000 36 H 7.787387 8.809000 8.464091 5.305511 5.181944 37 H 9.167455 8.718792 9.401449 5.772982 6.821858 38 H 11.075968 9.482213 11.040015 7.141966 8.947588 39 H 9.444682 7.344187 9.439832 5.012992 8.073743 40 H 7.098983 6.337282 7.454257 2.717644 5.609434 41 H 3.369697 5.124767 4.119884 3.168707 4.516829 42 H 3.389284 7.768483 4.639669 6.931152 6.044694 43 H 2.135996 7.862339 3.943667 6.555867 4.551277 44 H 2.819671 5.163129 2.716277 3.610032 2.566421 45 H 4.109294 4.601298 3.810533 2.499316 3.086863 46 H 4.285917 7.338384 6.181089 2.655115 3.059865 47 H 4.445929 8.557096 6.764336 3.920839 2.516680 48 H 3.106433 7.786267 5.646224 3.740531 2.476436 36 37 38 39 40 36 H 0.000000 37 H 2.230004 0.000000 38 H 4.671740 2.457997 0.000000 39 H 6.322288 4.957410 4.302218 0.000000 40 H 4.793961 4.298901 4.957603 2.474448 0.000000 41 H 8.255880 8.935611 10.239976 7.431358 5.489285 42 H 11.064834 12.305193 14.009189 11.657745 9.533238 43 H 9.639488 11.171949 13.159771 11.560964 9.223287 44 H 5.875113 7.102750 9.047163 8.177348 5.946694 45 H 4.767836 5.599994 7.373160 6.504718 4.387180 46 H 5.851143 6.849499 8.430800 6.412101 4.095949 47 H 5.432008 6.913018 8.818501 7.582787 5.222905 48 H 6.728770 8.089451 9.905796 8.109369 5.731762 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481283 5.986002 4.533280 0.000000 45 H 4.535203 7.173270 6.081571 1.773298 0.000000 46 H 3.530650 6.484890 6.125818 4.747105 4.369815 47 H 4.906845 6.927769 6.029777 4.905594 4.841197 48 H 3.533630 5.199916 4.622823 4.430746 4.739121 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771245 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372172 0.0717847 0.0647790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7399335063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000009 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2962 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2200 1149. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 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 0.000000178 -0.000002415 -0.000000446 2 9 -0.000000992 -0.000000533 0.000000335 3 9 0.000000209 0.000002789 0.000000248 4 8 0.000000246 0.000000771 -0.000000300 5 7 -0.000001166 0.000000111 0.000000003 6 7 -0.000001218 0.000001058 0.000000749 7 7 -0.000001326 0.000000880 0.000001085 8 7 0.000000157 -0.000000596 -0.000000561 9 7 0.000001581 -0.000000015 -0.000001308 10 6 -0.000002072 0.000002206 0.000001755 11 6 -0.000002666 0.000001482 0.000002426 12 6 -0.000001431 -0.000000627 0.000000544 13 6 -0.000000285 0.000000960 -0.000000045 14 6 0.000000130 -0.000000953 0.000000018 15 6 0.000001195 -0.000000145 -0.000000282 16 6 0.000000861 -0.000001304 -0.000000353 17 6 0.000000372 -0.000002099 -0.000000541 18 6 0.000000613 -0.000001466 -0.000000744 19 6 0.000002274 -0.000000634 -0.000000510 20 6 0.000001065 -0.000001233 -0.000000598 21 6 0.000000953 -0.000001676 -0.000000927 22 6 0.000001447 -0.000001573 -0.000001109 23 6 0.000001090 -0.000000506 -0.000000981 24 6 0.000001284 0.000000010 -0.000000597 25 6 0.000000949 -0.000000257 -0.000000665 26 6 -0.000000363 0.000000512 0.000000553 27 6 0.000000007 0.000001448 0.000000399 28 6 -0.000000830 0.000002082 0.000000975 29 6 -0.000000514 0.000001634 0.000000380 30 6 -0.000000955 0.000000688 0.000000722 31 6 -0.000001029 0.000000496 0.000000758 32 1 -0.000001877 0.000002035 0.000001275 33 1 -0.000002200 0.000000910 0.000000975 34 1 0.000000374 0.000000384 -0.000000082 35 1 -0.000000200 -0.000000948 -0.000000067 36 1 0.000000457 -0.000002806 -0.000000611 37 1 0.000000527 -0.000002310 -0.000000714 38 1 0.000001153 -0.000001954 -0.000000905 39 1 0.000001619 0.000000624 -0.000000762 40 1 0.000001172 0.000000230 -0.000000710 41 1 0.000000147 0.000001864 0.000000243 42 1 -0.000000878 0.000002011 0.000000805 43 1 -0.000001339 0.000000455 0.000000754 44 1 -0.000001336 -0.000000267 0.000000469 45 1 -0.000000731 -0.000000514 0.000000493 46 1 0.000001217 0.000000150 -0.000000780 47 1 0.000001218 -0.000001003 -0.000000879 48 1 0.000000913 0.000000046 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002806 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000136 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -1.23D-10 DEPred=-5.08D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 7.94D-05 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00226 0.00331 0.00399 0.00749 Eigenvalues --- 0.00952 0.01032 0.01203 0.01259 0.01627 Eigenvalues --- 0.01631 0.01805 0.01884 0.02042 0.02047 Eigenvalues --- 0.02122 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02183 0.02191 0.02209 0.02215 0.02217 Eigenvalues --- 0.02231 0.02237 0.02256 0.02259 0.02273 Eigenvalues --- 0.02332 0.02446 0.02469 0.03046 0.03357 Eigenvalues --- 0.04475 0.04650 0.04888 0.05032 0.05500 Eigenvalues --- 0.05594 0.05663 0.05938 0.06622 0.06762 Eigenvalues --- 0.07584 0.08381 0.08831 0.09609 0.12710 Eigenvalues --- 0.15120 0.15680 0.15901 0.15980 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16020 Eigenvalues --- 0.16027 0.16059 0.16151 0.16429 0.16828 Eigenvalues --- 0.19189 0.19643 0.20562 0.22039 0.22305 Eigenvalues --- 0.22681 0.23018 0.23372 0.23433 0.24210 Eigenvalues --- 0.24449 0.24711 0.24846 0.24941 0.24999 Eigenvalues --- 0.25068 0.25262 0.26002 0.26081 0.26382 Eigenvalues --- 0.28676 0.29477 0.29922 0.29971 0.31390 Eigenvalues --- 0.33528 0.33866 0.34236 0.34498 0.34531 Eigenvalues --- 0.34589 0.34837 0.34960 0.35307 0.35388 Eigenvalues --- 0.35402 0.35464 0.35493 0.35511 0.35577 Eigenvalues --- 0.35795 0.36012 0.36374 0.37112 0.38130 Eigenvalues --- 0.39456 0.39968 0.41565 0.42177 0.42307 Eigenvalues --- 0.43076 0.43573 0.45197 0.45294 0.46549 Eigenvalues --- 0.46672 0.46868 0.47021 0.47235 0.47542 Eigenvalues --- 0.47933 0.49419 0.49569 0.49988 0.51335 Eigenvalues --- 0.52313 0.53363 0.53679 0.55247 0.58708 Eigenvalues --- 0.63742 0.68726 1.23051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.23738706D-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= 1.64804800D-03 Quartic linear search produced a step of -0.02174. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 -0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57083 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 0.00000 -0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 -0.00000 -0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 -0.00000 0.00000 0.00000 2.73126 R10 2.50550 -0.00000 -0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 -0.00000 -0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 -0.00000 0.00000 0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 -0.00000 -0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R17 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 R18 2.92912 -0.00000 -0.00000 0.00000 0.00000 2.92912 R19 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 0.00000 0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 0.00000 -0.00000 0.00000 0.00000 2.95391 R22 2.87264 -0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 -0.00000 0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 0.00000 -0.00000 0.00000 0.00000 2.06445 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 -0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 0.00000 0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 0.00000 -0.00000 0.00000 0.00000 2.61437 R36 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 0.00000 0.00000 -0.00000 -0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63834 0.00000 0.00000 -0.00000 0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R47 2.62092 -0.00000 -0.00000 0.00000 0.00000 2.62092 R48 2.62829 0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 -0.00000 -0.00000 0.00000 0.00000 2.04804 R50 2.61803 0.00000 -0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 0.00000 -0.00000 0.00000 0.00000 1.55910 A2 1.86095 0.00000 -0.00000 0.00000 0.00000 1.86095 A3 1.91419 -0.00000 -0.00000 0.00000 0.00000 1.91419 A4 2.10303 0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26251 0.00000 -0.00000 0.00000 0.00000 2.26252 A6 1.77508 0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 -0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 -0.00000 -0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A11 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A12 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14070 0.00000 0.00000 -0.00000 -0.00000 2.14070 A14 2.20983 -0.00000 -0.00000 0.00000 0.00000 2.20983 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 -0.00000 -0.00000 0.00000 0.00000 1.90255 A17 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A18 1.93067 0.00000 -0.00000 0.00000 0.00000 1.93067 A19 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91628 A20 1.89345 0.00000 -0.00000 0.00000 0.00000 1.89345 A21 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A22 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A23 1.86364 -0.00000 -0.00000 -0.00000 -0.00000 1.86364 A24 1.91229 -0.00000 -0.00000 0.00000 0.00000 1.91229 A25 1.91174 0.00000 0.00000 0.00000 0.00000 1.91175 A26 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A27 1.93626 -0.00000 0.00000 -0.00000 -0.00000 1.93625 A28 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A29 1.88255 -0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.92277 -0.00000 -0.00000 0.00000 0.00000 1.92277 A31 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A32 1.88539 -0.00000 -0.00000 0.00000 0.00000 1.88539 A33 1.92283 0.00000 -0.00000 0.00000 0.00000 1.92283 A34 1.93500 0.00000 0.00000 0.00000 0.00000 1.93500 A35 1.93144 -0.00000 0.00000 -0.00000 -0.00000 1.93144 A36 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A37 1.88981 -0.00000 -0.00000 0.00000 0.00000 1.88981 A38 1.88870 -0.00000 0.00000 -0.00000 -0.00000 1.88870 A39 1.98619 -0.00000 0.00000 0.00000 0.00000 1.98619 A40 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A41 2.16388 0.00000 -0.00000 -0.00000 -0.00000 2.16388 A42 1.93254 -0.00000 -0.00000 -0.00000 -0.00000 1.93254 A43 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A44 2.24688 0.00000 -0.00000 -0.00000 -0.00000 2.24688 A45 1.99111 0.00000 0.00000 0.00000 0.00000 1.99111 A46 2.08882 -0.00000 -0.00000 -0.00000 -0.00000 2.08882 A47 2.20322 0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11581 0.00000 -0.00000 -0.00000 -0.00000 2.11581 A49 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 A51 2.11174 -0.00000 -0.00000 -0.00000 -0.00000 2.11174 A52 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A53 2.07578 0.00000 -0.00000 0.00000 0.00000 2.07578 A54 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A55 2.10161 -0.00000 -0.00000 0.00000 0.00000 2.10161 A56 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A57 2.09651 0.00000 0.00000 -0.00000 -0.00000 2.09651 A58 2.09960 0.00000 -0.00000 0.00000 0.00000 2.09960 A59 2.08707 -0.00000 -0.00000 0.00000 0.00000 2.08707 A60 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A61 2.08850 -0.00000 -0.00000 -0.00000 -0.00000 2.08850 A62 2.10046 -0.00000 -0.00000 0.00000 0.00000 2.10046 A63 2.11024 -0.00000 -0.00000 -0.00000 -0.00000 2.11023 A64 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A65 2.09334 0.00000 -0.00000 0.00000 0.00000 2.09334 A66 2.10348 -0.00000 -0.00000 -0.00000 -0.00000 2.10348 A67 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A68 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A69 2.09343 -0.00000 -0.00000 0.00000 0.00000 2.09343 A70 2.08800 0.00000 -0.00000 -0.00000 -0.00000 2.08800 A71 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A72 2.07117 -0.00000 -0.00000 0.00000 0.00000 2.07117 A73 2.07488 -0.00000 -0.00000 0.00000 0.00000 2.07488 A74 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A75 2.06317 -0.00000 -0.00000 0.00000 0.00000 2.06317 A76 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.12116 0.00000 0.00000 -0.00000 -0.00000 2.12116 A78 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A79 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A80 2.08138 -0.00000 -0.00000 0.00000 0.00000 2.08138 A81 2.08167 0.00000 0.00000 0.00000 0.00000 2.08167 A82 2.05243 -0.00000 -0.00000 -0.00000 -0.00000 2.05243 A83 2.14899 -0.00000 -0.00000 -0.00000 -0.00000 2.14899 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14315 0.00000 0.00000 -0.00000 -0.00000 3.14315 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D2 3.13389 0.00000 -0.00000 0.00001 0.00001 3.13390 D3 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D4 -3.12017 -0.00000 -0.00000 0.00000 0.00000 -3.12017 D5 1.19114 0.00000 -0.00000 0.00001 0.00001 1.19115 D6 -0.91959 0.00000 -0.00000 0.00001 0.00001 -0.91958 D7 -3.02092 -0.00000 -0.00000 0.00001 0.00001 -3.02091 D8 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D9 3.07038 0.00000 -0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D119 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D120 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D123 -0.01286 0.00000 -0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.077285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937760 8.032482 6.702995 2 9 0 -2.025750 10.800184 2.879810 3 9 0 2.343463 9.523442 -0.077913 4 8 0 1.114492 8.395789 4.410682 5 7 0 1.137563 11.172860 5.045434 6 7 0 2.196840 10.902044 5.852416 7 7 0 2.707157 12.561582 4.380208 8 7 0 -0.473089 7.344030 6.498477 9 7 0 3.683651 4.168805 12.060718 10 6 0 3.100434 11.764974 5.408846 11 6 0 1.466848 12.152796 4.176360 12 6 0 -0.069196 10.381844 5.128953 13 6 0 -0.038801 9.165501 4.168659 14 6 0 -1.325176 8.302117 4.376562 15 6 0 -1.316774 7.079574 3.458941 16 6 0 -1.448035 7.873002 5.808627 17 6 0 -2.168540 7.340715 8.068537 18 6 0 -0.856968 7.038136 7.786994 19 6 0 2.911941 4.660488 11.333473 20 6 0 0.108249 6.433833 8.706723 21 6 0 -0.194112 6.256962 10.066138 22 6 0 0.718250 5.676794 10.929255 23 6 0 1.969333 5.258349 10.448352 24 6 0 2.284334 5.434407 9.092822 25 6 0 1.362494 6.015011 8.237602 26 6 0 0.053226 9.654162 2.732153 27 6 0 1.166607 9.346416 1.948701 28 6 0 1.258502 9.835046 0.654115 29 6 0 0.275339 10.633141 0.088424 30 6 0 -0.839849 10.947312 0.857884 31 6 0 -0.929447 10.457628 2.150754 32 1 0 4.083623 11.823252 5.855019 33 1 0 0.775914 12.531990 3.434717 34 1 0 1.001288 7.993389 5.289388 35 1 0 -2.190998 8.926126 4.134575 36 1 0 -2.717254 7.181595 8.985576 37 1 0 -1.151578 6.586725 10.457902 38 1 0 0.475629 5.546759 11.978568 39 1 0 3.250931 5.112409 8.720024 40 1 0 1.604649 6.145409 7.188500 41 1 0 1.958669 8.734433 2.361091 42 1 0 0.384740 10.997586 -0.926357 43 1 0 -1.639406 11.568158 0.469933 44 1 0 -0.929117 11.020718 4.913626 45 1 0 -0.145038 10.035572 6.162345 46 1 0 -0.428017 6.473048 3.647663 47 1 0 -2.201796 6.461339 3.626256 48 1 0 -1.306822 7.385075 2.409432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807149 0.000000 3 F 8.723245 5.428464 0.000000 4 O 4.669844 4.240967 4.788471 0.000000 5 N 5.405344 3.851671 5.515747 2.848784 0.000000 6 N 5.943231 5.164981 6.090226 3.087295 1.358907 7 N 7.600867 5.268218 5.407163 4.459971 2.198795 8 N 2.567177 5.239323 7.478750 2.825862 4.400622 9 N 9.352876 12.683119 13.334715 9.109941 10.234919 10 C 7.215685 5.796948 5.975115 4.036299 2.082193 11 C 6.539224 3.963438 5.077480 3.780762 1.350552 12 C 4.028122 3.010275 5.802520 2.421042 1.445320 13 C 4.013795 2.877722 4.882283 1.407522 2.486375 14 C 2.843488 2.995230 5.898550 2.441704 3.841047 15 C 3.749602 3.831577 5.646164 2.923916 5.029486 16 C 1.744881 4.180923 7.193801 2.965485 4.261085 17 C 1.713169 6.237885 9.564890 5.027065 5.895321 18 C 2.548230 6.292814 8.847388 4.138763 5.346985 19 C 8.187226 11.555997 12.417376 8.068974 9.224903 20 C 3.981053 7.587614 9.576623 4.828847 6.076422 21 C 4.689435 8.697072 10.954951 6.186373 7.151704 22 C 6.064401 9.928355 11.772671 7.074019 8.062377 23 C 6.767797 10.195854 11.363681 6.857678 8.053869 24 C 6.303296 9.271996 10.041220 5.662222 7.115215 25 C 4.991733 7.942544 9.078501 4.513859 6.069921 26 C 5.229095 2.378510 3.627499 2.351010 2.972121 27 C 6.416819 3.629263 2.350212 2.639651 3.595344 28 C 7.579367 4.083077 1.345401 4.025418 4.592174 29 C 7.799998 3.621429 2.352921 4.938809 5.060304 30 C 6.860233 2.348658 3.610623 4.790834 4.636444 31 C 5.535120 1.360422 4.068366 3.679149 3.628121 32 H 8.024265 6.871897 6.596739 4.759134 3.123732 33 H 6.687196 3.340119 4.883354 4.263250 2.138325 34 H 4.185202 4.779866 5.740246 0.973070 3.191727 35 H 2.820112 2.261379 6.217973 3.359130 4.117863 36 H 2.445978 7.131111 10.641520 6.089844 6.805478 37 H 4.402271 8.714637 11.482292 6.706464 7.454369 38 H 6.757346 10.800128 12.832052 8.111598 8.953185 39 H 7.134082 9.710934 9.883542 5.823692 7.395809 40 H 4.942696 7.308320 8.047218 3.608426 5.485086 41 H 6.581785 4.517964 2.592169 2.242351 3.718312 42 H 8.833904 4.509582 2.594138 5.982128 6.021607 43 H 7.282705 2.558624 4.510460 5.759981 5.366846 44 H 4.020702 2.321130 6.153624 3.364453 2.076461 45 H 3.479076 3.859630 6.737636 2.709913 2.045967 46 H 4.250376 4.676158 5.555711 2.580400 5.147139 47 H 3.532203 4.406104 6.614886 3.918569 5.946749 48 H 4.638294 3.521517 4.907554 3.299894 5.222149 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495040 6.467138 0.000000 9 N 9.278477 11.418515 7.635383 0.000000 10 C 1.325853 1.359171 5.788101 10.113819 0.000000 11 C 2.215046 1.321751 5.681532 11.437719 2.082793 12 C 2.434938 3.608326 3.356640 10.036686 3.469574 13 C 3.293738 4.372460 2.989049 10.055259 4.260296 14 C 4.619779 5.865387 2.479215 10.060759 5.713406 15 C 5.717122 6.862446 3.165520 10.366648 6.728063 16 C 4.739423 6.425635 1.306225 8.896287 5.999654 17 C 6.053991 8.039505 2.310769 7.761872 7.376321 18 C 5.291325 7.403893 1.378845 6.864037 6.607543 19 C 8.337289 10.526971 6.483596 1.168834 9.252593 20 C 5.698613 7.938662 2.458204 5.400290 6.946239 21 C 6.711847 8.971922 3.740020 4.834853 7.929855 22 C 7.433961 9.708042 4.881677 3.513949 8.556616 23 C 7.281873 9.523863 5.090875 2.593399 8.307357 24 C 6.356331 8.554773 4.240362 3.516851 7.369789 25 C 5.501667 7.716554 2.856609 4.838643 6.639607 26 C 3.986017 4.267613 4.449597 11.414520 4.572274 27 C 4.326702 4.315415 5.234368 11.635981 4.643459 28 C 5.388998 4.839046 6.584841 12.965270 5.452046 29 C 6.081783 5.296417 7.243422 14.026406 6.129364 30 C 5.845415 5.252988 6.703316 13.853292 6.075003 31 C 4.865540 4.756256 5.367071 12.611002 5.344554 32 H 2.099662 2.148222 6.421923 9.862112 1.081262 33 H 3.243612 2.150471 6.153175 12.361460 3.144660 34 H 3.194780 4.960341 2.014287 8.226386 4.318048 35 H 5.109633 6.104817 3.322991 10.952961 6.138573 36 H 6.914242 8.920645 3.353852 7.713947 8.224710 37 H 7.144536 9.355593 4.087898 5.638687 8.389687 38 H 8.316934 10.579345 5.844797 3.492407 9.418974 39 H 6.546309 8.638279 4.876856 3.498268 7.432575 40 H 4.976082 7.090085 2.495961 5.654001 6.081452 41 H 4.116384 4.391371 4.996462 10.858328 4.447091 42 H 7.017449 5.999944 8.319404 15.039254 6.935320 43 H 6.643163 5.930409 7.452979 14.745565 6.848188 44 H 3.266040 3.985133 4.029609 10.922786 4.127523 45 H 2.516192 4.206157 2.732215 9.157982 3.753889 46 H 5.600608 6.887393 2.981238 9.643384 6.599713 47 H 6.635032 7.866335 3.466587 10.537284 7.708425 48 H 6.041428 6.840483 4.173377 11.331220 6.899558 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345290 1.550025 0.000000 14 C 4.760589 2.543392 1.563143 0.000000 15 C 5.831023 3.905173 2.547157 1.528630 0.000000 16 C 5.429316 2.942353 2.519125 1.500015 2.483502 17 C 7.177828 4.721955 4.803611 3.907204 4.694898 18 C 6.678064 4.343518 4.276380 3.667140 4.352606 19 C 10.461703 8.950819 8.963068 8.922625 9.259711 20 C 7.421355 5.330920 5.298836 4.929046 5.476028 21 C 8.497595 6.434753 6.577536 6.150873 6.752192 22 C 9.386192 7.510065 7.645252 7.348858 7.868590 23 C 9.334011 7.661710 7.663745 7.548838 7.935189 24 C 8.365203 6.762284 6.600410 6.595107 6.885867 25 C 7.360501 5.548212 5.333433 5.230875 5.580982 26 C 3.213601 2.507820 1.520134 2.536158 3.005600 27 C 3.595605 3.565575 2.532578 3.632361 3.685998 28 C 4.221562 4.699569 3.805694 4.783500 4.700184 29 C 4.521092 5.058536 4.347524 5.136481 5.150053 30 C 4.217385 4.376722 3.844185 4.428735 4.685335 31 C 3.566357 3.100879 2.556322 3.123627 3.643162 32 H 3.126340 4.455416 5.186698 6.621128 7.576804 33 H 1.082226 2.864922 3.540576 4.815961 5.840272 34 H 4.330847 2.622287 1.926569 2.518134 3.091764 35 H 4.877805 2.758613 2.165736 1.094346 2.151861 36 H 8.083817 5.668098 5.857703 4.943326 5.702232 37 H 8.791761 6.631152 6.887884 6.321029 7.018236 38 H 10.271158 8.401911 8.622912 8.284045 8.840038 39 H 8.567080 7.189295 6.925663 7.069700 7.239658 40 H 6.721657 4.999087 4.576169 4.598072 4.828766 41 H 3.901576 3.806214 2.728189 3.877198 3.830452 42 H 5.342583 6.103440 5.430939 6.189532 6.121830 43 H 4.871162 5.057606 4.692043 5.101717 5.402375 44 H 2.750602 1.092699 2.188485 2.799302 4.218887 45 H 3.320384 1.092499 2.177864 2.754380 4.173641 46 H 6.010787 4.195433 2.769879 2.163719 1.092418 47 H 6.793692 4.709187 3.505031 2.172530 1.092461 48 H 5.791929 4.231800 2.805828 2.170461 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695208 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723379 3.010530 2.498821 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451234 2.425873 23 C 6.327864 5.207855 4.270649 1.424565 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858887 6.226177 5.763980 10.348514 6.787418 27 C 4.889410 7.252478 6.596111 10.633816 7.434657 28 C 6.143611 8.540489 7.948326 11.981594 8.816792 29 C 6.580965 8.971890 8.571707 13.002899 9.588388 30 C 5.859277 8.171076 7.955786 12.780378 9.103552 31 C 4.508798 6.802254 6.592828 11.518916 7.761989 32 H 6.797490 8.005145 7.144180 9.093487 7.278850 33 H 5.682215 7.555888 7.196600 11.354008 8.088717 34 H 2.506649 4.265848 3.256326 7.161689 3.861077 35 H 2.112703 4.241473 4.322535 9.801009 5.692328 36 H 3.490267 1.080448 2.217621 6.599730 2.936047 37 H 4.833027 2.704030 2.724760 4.581397 2.162676 38 H 6.868775 5.049579 4.644277 2.671561 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054649 2.686023 4.592908 2.151140 41 H 4.922724 7.179920 6.343947 9.899970 6.998848 42 H 7.647358 10.039923 9.650988 14.030288 10.663044 43 H 6.495572 8.711490 8.641337 13.654566 9.862064 44 H 3.313370 5.003205 4.911457 9.819404 6.041790 45 H 2.549437 3.871742 3.482952 8.060845 4.417074 46 H 2.769490 4.829740 4.199689 8.573935 5.087554 47 H 2.706232 4.528606 4.410556 9.423087 5.581059 48 H 3.436937 5.724508 5.407486 10.240109 6.524045 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786869 2.425666 1.402741 0.000000 25 C 2.413526 2.788269 2.414168 1.385024 0.000000 26 C 8.086376 9.135327 9.084843 7.952502 6.728118 27 C 8.791419 9.711720 9.465766 8.221411 7.119473 28 C 10.173443 11.097813 10.834136 9.572342 8.491923 29 C 10.905324 11.928335 11.793477 10.589716 9.429641 30 C 10.354144 11.473385 11.499256 10.390710 9.145389 31 C 8.991085 10.130813 10.212030 9.151691 7.876519 32 H 8.186338 8.651738 8.286548 7.384995 6.842289 33 H 9.181104 10.157025 10.174536 9.201368 8.116822 34 H 5.221254 6.103674 5.918823 4.760327 3.568811 35 H 6.804074 8.074006 8.403852 7.536904 6.159279 36 H 2.896343 4.224334 5.272825 5.299061 4.308680 37 H 1.085801 2.132230 3.391867 3.872567 3.402521 38 H 2.147169 1.084818 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374968 9.181571 8.802674 7.504161 6.502620 42 H 11.985137 12.999138 12.838760 11.616426 10.476649 43 H 11.062768 12.233730 12.345264 11.285959 10.009272 44 H 7.055634 8.213351 8.499359 7.681069 6.430972 45 H 5.433222 6.516721 6.757387 5.971622 4.769094 46 H 6.426369 7.414144 7.312465 6.171335 4.948056 47 H 6.748677 7.904175 8.086192 7.145859 5.845330 48 H 7.818945 8.922249 8.937583 7.833850 6.555142 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409077 1.386780 0.000000 29 C 2.827903 2.431183 1.386929 0.000000 30 C 2.445957 2.789017 2.383639 1.390832 0.000000 31 C 1.396147 2.380979 2.722987 2.394894 1.385399 32 H 5.540879 5.468365 6.243691 7.012347 7.069597 33 H 3.049225 3.536774 3.903608 3.879934 3.429573 34 H 3.193187 3.608074 4.994358 5.877526 5.635040 35 H 2.744698 4.028424 4.983853 5.036671 4.080135 36 H 7.272857 8.323968 9.605242 10.001405 9.152304 37 H 8.399281 9.241016 10.605391 11.222105 10.548566 38 H 10.126469 10.747701 12.134477 12.933945 12.432461 39 H 8.167462 8.253607 9.556775 10.669449 10.611023 40 H 5.880246 6.155795 7.512085 8.503992 8.313275 41 H 2.148093 1.082567 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164638 43 H 3.412627 3.872545 3.381638 2.164729 1.084088 44 H 2.755231 3.998266 4.933045 4.988337 4.057389 45 H 3.457021 4.466558 5.687770 6.117705 5.426909 46 H 3.345032 3.699397 4.807151 5.519897 5.288810 47 H 4.009821 4.741729 5.673551 6.004696 5.444514 48 H 2.665077 3.190138 3.957825 4.294210 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381017 0.000000 33 H 2.976541 4.159460 0.000000 34 H 4.432971 4.948593 4.908105 0.000000 35 H 2.805808 7.122088 4.721718 3.520551 0.000000 36 H 7.787390 8.808933 8.464100 5.305504 5.181944 37 H 9.167440 8.718663 9.401411 5.772961 6.821851 38 H 11.075956 9.482081 11.039974 7.141950 8.947584 39 H 9.444693 7.344184 9.439828 5.013003 8.073745 40 H 7.098997 6.337301 7.454268 2.717665 5.609437 41 H 3.369697 5.124819 4.119834 3.168699 4.516828 42 H 3.389284 7.768559 4.639653 6.931148 6.044700 43 H 2.135996 7.862397 3.943690 6.555867 4.551285 44 H 2.819669 5.163124 2.716293 3.610039 2.566433 45 H 4.109293 4.601285 3.810539 2.499325 3.086854 46 H 4.285913 7.338392 6.181066 2.655110 3.059866 47 H 4.445931 8.557102 6.764337 3.920833 2.516681 48 H 3.106430 7.786294 5.646214 3.740530 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230012 0.000000 38 H 4.671744 2.457999 0.000000 39 H 6.322284 4.957410 4.302217 0.000000 40 H 4.793956 4.298900 4.957603 2.474449 0.000000 41 H 8.255869 8.935583 10.239949 7.431354 5.489285 42 H 11.064834 12.305174 14.009170 11.657744 9.533241 43 H 9.639496 11.171938 13.159761 11.560973 9.223299 44 H 5.875123 7.102730 9.047151 8.177382 5.946735 45 H 4.767821 5.599954 7.373136 6.504757 4.387228 46 H 5.851151 6.849512 8.430811 6.412085 4.095925 47 H 5.432015 6.913036 8.818514 7.582764 5.222874 48 H 6.728774 8.089458 9.905801 8.109358 5.731747 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481278 5.985997 4.533278 0.000000 45 H 4.535205 7.173271 6.081571 1.773299 0.000000 46 H 3.530637 6.484880 6.125813 4.747111 4.369814 47 H 4.906839 6.927769 6.029781 4.905606 4.841192 48 H 3.533630 5.199913 4.622819 4.430750 4.739117 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771245 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717848 0.0647792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7400480584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2397 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2824 1732. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 Conv=0.72D-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 0.000000108 -0.000002062 -0.000000385 2 9 -0.000000806 -0.000000681 0.000000485 3 9 0.000000249 0.000002777 0.000000213 4 8 0.000000386 0.000000452 0.000000207 5 7 -0.000001593 0.000001380 0.000000415 6 7 -0.000001238 0.000001178 0.000001275 7 7 -0.000002705 0.000002824 0.000002582 8 7 0.000000136 -0.000000608 -0.000000387 9 7 0.000001685 -0.000000101 -0.000001227 10 6 -0.000001278 0.000000634 0.000000415 11 6 -0.000001994 -0.000000278 0.000000888 12 6 -0.000001378 -0.000000728 0.000000625 13 6 -0.000000362 0.000000954 0.000000071 14 6 0.000000315 -0.000000819 -0.000000025 15 6 0.000000977 -0.000000196 -0.000000436 16 6 0.000000708 -0.000001361 -0.000000446 17 6 0.000000406 -0.000002311 -0.000000761 18 6 0.000000834 -0.000001436 -0.000000340 19 6 0.000002045 -0.000000470 -0.000000702 20 6 0.000000992 -0.000001153 -0.000000613 21 6 0.000000965 -0.000001768 -0.000000948 22 6 0.000001239 -0.000001457 -0.000001126 23 6 0.000001260 -0.000000590 -0.000000967 24 6 0.000001195 0.000000063 -0.000000725 25 6 0.000001116 -0.000000274 -0.000000582 26 6 -0.000000359 0.000000706 0.000000287 27 6 0.000000176 0.000001436 0.000000173 28 6 -0.000001050 0.000002153 0.000001021 29 6 -0.000000374 0.000001602 0.000000378 30 6 -0.000000926 0.000000679 0.000000807 31 6 -0.000001191 0.000000564 0.000000638 32 1 -0.000001759 0.000002071 0.000001383 33 1 -0.000001942 0.000000806 0.000001169 34 1 0.000000337 0.000000492 -0.000000094 35 1 -0.000000196 -0.000000885 -0.000000115 36 1 0.000000466 -0.000002856 -0.000000608 37 1 0.000000578 -0.000002369 -0.000000685 38 1 0.000001101 -0.000001953 -0.000000835 39 1 0.000001689 0.000000612 -0.000000810 40 1 0.000001210 0.000000179 -0.000000646 41 1 0.000000043 0.000002003 0.000000112 42 1 -0.000000890 0.000002004 0.000000809 43 1 -0.000001343 0.000000439 0.000000764 44 1 -0.000001419 -0.000000419 0.000000404 45 1 -0.000000909 -0.000000437 0.000000552 46 1 0.000001262 0.000000170 -0.000000748 47 1 0.000001285 -0.000000933 -0.000000883 48 1 0.000000951 -0.000000032 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000001119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000783 RMS 0.000000145 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= 3.59D-11 DEPred=-3.08D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.06D-04 DXMaxT set to 1.86D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00209 0.00329 0.00393 0.00746 Eigenvalues --- 0.00945 0.00996 0.01201 0.01262 0.01629 Eigenvalues --- 0.01634 0.01805 0.01882 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02181 0.02192 0.02209 0.02215 0.02220 Eigenvalues --- 0.02231 0.02236 0.02255 0.02259 0.02274 Eigenvalues --- 0.02341 0.02444 0.02467 0.03335 0.03555 Eigenvalues --- 0.04506 0.04659 0.04903 0.05034 0.05474 Eigenvalues --- 0.05582 0.05654 0.05940 0.06617 0.06769 Eigenvalues --- 0.07578 0.08374 0.08865 0.09599 0.12719 Eigenvalues --- 0.15186 0.15699 0.15899 0.15982 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16020 Eigenvalues --- 0.16027 0.16034 0.16174 0.16434 0.16797 Eigenvalues --- 0.19201 0.19622 0.20531 0.22040 0.22302 Eigenvalues --- 0.22637 0.23001 0.23406 0.23428 0.24152 Eigenvalues --- 0.24497 0.24690 0.24845 0.24926 0.24996 Eigenvalues --- 0.25062 0.25256 0.25971 0.26093 0.26607 Eigenvalues --- 0.28746 0.29464 0.29897 0.29995 0.31337 Eigenvalues --- 0.33522 0.33989 0.34223 0.34502 0.34537 Eigenvalues --- 0.34594 0.34786 0.34953 0.35301 0.35395 Eigenvalues --- 0.35399 0.35464 0.35489 0.35514 0.35588 Eigenvalues --- 0.35744 0.36020 0.36395 0.37205 0.38192 Eigenvalues --- 0.39297 0.39960 0.41563 0.42049 0.42281 Eigenvalues --- 0.43064 0.43624 0.45199 0.45408 0.46421 Eigenvalues --- 0.46636 0.46775 0.46957 0.47176 0.47518 Eigenvalues --- 0.47952 0.49434 0.49591 0.49874 0.51481 Eigenvalues --- 0.52335 0.53301 0.53617 0.55362 0.58743 Eigenvalues --- 0.63958 0.68935 1.23010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.18281800D-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= 1.63792065D-03 Quartic linear search produced a step of -0.78399. Iteration 1 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 0.00000 -0.00000 -0.00000 -0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 -0.00000 -0.00000 -0.00000 -0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 -0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 0.00000 -0.00000 0.00000 0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 -0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 -0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 -0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 -0.00000 0.00000 0.00000 2.04511 R18 2.92912 -0.00000 -0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 0.00000 -0.00000 0.00000 -0.00000 2.95391 R22 2.87264 0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 0.00000 0.00000 -0.00000 0.00000 2.83462 R25 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 0.00000 -0.00000 0.00000 0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R30 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 0.00000 2.76619 R32 2.69204 0.00000 -0.00000 0.00000 0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 -0.00000 -0.00000 0.00000 -0.00000 2.61437 R36 2.05187 0.00000 -0.00000 0.00000 0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R41 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R42 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 -0.00000 0.00000 2.63759 R44 2.63834 -0.00000 -0.00000 0.00000 0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 -0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 0.00000 0.00000 2.62829 R49 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 -0.00000 -0.00000 0.00000 -0.00000 2.61803 R51 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55910 -0.00000 -0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.364020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937771 8.032464 6.702992 2 9 0 -2.025729 10.800201 2.879832 3 9 0 2.343459 9.523434 -0.077917 4 8 0 1.114491 8.395760 4.410674 5 7 0 1.137585 11.172854 5.045413 6 7 0 2.196908 10.902009 5.852325 7 7 0 2.707137 12.561608 4.380156 8 7 0 -0.473092 7.344036 6.498489 9 7 0 3.683644 4.168825 12.060743 10 6 0 3.100474 11.764959 5.408738 11 6 0 1.466819 12.152824 4.176359 12 6 0 -0.069167 10.381830 5.128961 13 6 0 -0.038793 9.165491 4.168663 14 6 0 -1.325177 8.302123 4.376571 15 6 0 -1.316796 7.079581 3.458947 16 6 0 -1.448036 7.873004 5.808635 17 6 0 -2.168555 7.340693 8.068535 18 6 0 -0.856978 7.038128 7.787001 19 6 0 2.911934 4.660503 11.333495 20 6 0 0.108239 6.433829 8.706734 21 6 0 -0.194156 6.256885 10.066131 22 6 0 0.718208 5.676723 10.929252 23 6 0 1.969326 5.258358 10.448370 24 6 0 2.284358 5.434488 9.092857 25 6 0 1.362517 6.015084 8.237633 26 6 0 0.053233 9.654158 2.732159 27 6 0 1.166610 9.346406 1.948702 28 6 0 1.258503 9.835042 0.654118 29 6 0 0.275344 10.633149 0.088434 30 6 0 -0.839837 10.947326 0.857900 31 6 0 -0.929434 10.457636 2.150768 32 1 0 4.083688 11.823224 5.854859 33 1 0 0.775843 12.532046 3.434769 34 1 0 1.001296 7.993374 5.289387 35 1 0 -2.190992 8.926143 4.134590 36 1 0 -2.717274 7.181567 8.985570 37 1 0 -1.151651 6.586581 10.457881 38 1 0 0.475560 5.546632 11.978552 39 1 0 3.250982 5.112551 8.720074 40 1 0 1.604699 6.145537 7.188544 41 1 0 1.958668 8.734415 2.361084 42 1 0 0.384745 10.997597 -0.926345 43 1 0 -1.639390 11.568182 0.469956 44 1 0 -0.929094 11.020702 4.913649 45 1 0 -0.144988 10.035558 6.162354 46 1 0 -0.428050 6.473040 3.647667 47 1 0 -2.201829 6.461361 3.626260 48 1 0 -1.306839 7.385085 2.409439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807156 0.000000 3 F 8.723251 5.428464 0.000000 4 O 4.669854 4.240967 4.788471 0.000000 5 N 5.405382 3.851645 5.515725 2.848803 0.000000 6 N 5.943303 5.164953 6.090132 3.087275 1.358907 7 N 7.600902 5.268164 5.407141 4.460016 2.198795 8 N 2.567177 5.239316 7.478759 2.825865 4.400631 9 N 9.352878 12.683107 13.334728 9.109944 10.234925 10 C 7.215749 5.796903 5.975022 4.036306 2.082193 11 C 6.539240 3.963391 5.077504 3.780815 1.350552 12 C 4.028149 3.010274 5.802515 2.421045 1.445320 13 C 4.013808 2.877721 4.882283 1.407522 2.486375 14 C 2.843487 2.995229 5.898554 2.441702 3.841047 15 C 3.749583 3.831576 5.646175 2.923914 5.029488 16 C 1.744882 4.180921 7.193806 2.965488 4.261098 17 C 1.713169 6.237887 9.564900 5.027078 5.895362 18 C 2.548230 6.292812 8.847399 4.138773 5.347013 19 C 8.187229 11.555986 12.417389 8.068977 9.224912 20 C 3.981053 7.587609 9.576635 4.828856 6.076445 21 C 4.689436 8.697085 10.954978 6.186400 7.151776 22 C 6.064401 9.928362 11.772697 7.074042 8.062437 23 C 6.767800 10.195845 11.363694 6.857682 8.053881 24 C 6.303298 9.271969 10.041218 5.662205 7.115177 25 C 4.991735 7.942518 9.078498 4.513840 6.069881 26 C 5.229103 2.378510 3.627499 2.351009 2.972104 27 C 6.416827 3.629263 2.350212 2.639650 3.595327 28 C 7.579373 4.083076 1.345401 4.025417 4.592149 29 C 7.800003 3.621429 2.352921 4.938808 5.060275 30 C 6.860237 2.348658 3.610623 4.790834 4.636413 31 C 5.535127 1.360422 4.068366 3.679149 3.628095 32 H 8.024343 6.871851 6.596610 4.759129 3.123733 33 H 6.687186 3.340067 4.883454 4.263324 2.138325 34 H 4.185219 4.779865 5.740247 0.973070 3.191738 35 H 2.820112 2.261376 6.217976 3.359129 4.117856 36 H 2.445977 7.131114 10.641530 6.089858 6.805524 37 H 4.402271 8.714668 11.482331 6.706508 7.454483 38 H 6.757345 10.800145 12.832086 8.111630 8.953272 39 H 7.134085 9.710894 9.883527 5.823657 7.395732 40 H 4.942700 7.308277 8.047199 3.608375 5.484991 41 H 6.581795 4.517964 2.592169 2.242351 3.718304 42 H 8.833907 4.509582 2.594138 5.982128 6.021576 43 H 7.282708 2.558624 4.510460 5.759981 5.366813 44 H 4.020709 2.321129 6.153629 3.364454 2.076457 45 H 3.479125 3.859639 6.737627 2.709910 2.045970 46 H 4.250355 4.676160 5.555730 2.580400 5.147151 47 H 3.532175 4.406098 6.614896 3.918569 5.946751 48 H 4.638280 3.521518 4.907560 3.299886 5.222142 6 7 8 9 10 6 N 0.000000 7 N 2.276376 0.000000 8 N 4.495063 6.467167 0.000000 9 N 9.278502 11.418572 7.635384 0.000000 10 C 1.325853 1.359171 5.788134 10.113877 0.000000 11 C 2.215046 1.321751 5.681547 11.437747 2.082793 12 C 2.434941 3.608325 3.356628 10.036664 3.469575 13 C 3.293716 4.372467 2.989047 10.055254 4.260284 14 C 4.619777 5.865388 2.479217 10.060762 5.713405 15 C 5.717108 6.862455 3.165531 10.366668 6.728056 16 C 4.739451 6.425654 1.306224 8.896288 5.999682 17 C 6.054075 8.039557 2.310769 7.761875 7.376403 18 C 5.291386 7.403941 1.378845 6.864038 6.607609 19 C 8.337318 10.527028 6.483597 1.168834 9.252652 20 C 5.698668 7.938717 2.458204 5.400291 6.946308 21 C 6.711969 8.972032 3.740023 4.834853 7.929993 22 C 7.434067 9.708148 4.881679 3.513950 8.556745 23 C 7.281910 9.523920 5.090876 2.593399 8.307421 24 C 6.356295 8.554773 4.240360 3.516852 7.369779 25 C 5.501630 7.716548 2.856605 4.838644 6.639594 26 C 3.985964 4.267595 4.449598 11.414519 4.572224 27 C 4.326626 4.315404 5.234374 11.635987 4.643391 28 C 5.388913 4.839014 6.584847 12.965278 5.451959 29 C 6.081704 5.296361 7.243426 14.026409 6.129273 30 C 5.845353 5.252925 6.703315 13.853290 6.074924 31 C 4.865491 4.756208 5.367069 12.610996 5.344494 32 H 2.099663 2.148221 6.421964 9.862192 1.081262 33 H 3.243613 2.150471 6.153183 12.361480 3.144660 34 H 3.194768 4.960379 2.014295 8.226386 4.318061 35 H 5.109630 6.104799 3.322990 10.952960 6.138562 36 H 6.914340 8.920702 3.353852 7.713952 8.224805 37 H 7.144712 9.355744 4.087905 5.638686 8.389876 38 H 8.317076 10.579483 5.844801 3.492408 9.419141 39 H 6.546211 8.638235 4.876852 3.498269 7.432505 40 H 4.975964 7.090020 2.495955 5.654001 6.081361 41 H 4.116307 4.391385 4.996471 10.858339 4.447034 42 H 7.017367 5.999882 8.319408 15.039259 6.935222 43 H 6.643107 5.930334 7.452977 14.745559 6.848110 44 H 3.266051 3.985120 4.029582 10.922752 4.127524 45 H 2.516214 4.206159 2.732202 9.157946 3.753904 46 H 5.600597 6.887423 2.981250 9.643406 6.599717 47 H 6.635028 7.866341 3.466605 10.537316 7.708424 48 H 6.041395 6.840476 4.173386 11.331237 6.899529 11 12 13 14 15 11 C 0.000000 12 C 2.530439 0.000000 13 C 3.345308 1.550024 0.000000 14 C 4.760590 2.543390 1.563142 0.000000 15 C 5.831036 3.905172 2.547157 1.528630 0.000000 16 C 5.429325 2.942354 2.519127 1.500015 2.483501 17 C 7.177854 4.721974 4.803622 3.907203 4.694888 18 C 6.678090 4.343520 4.276386 3.667142 4.352609 19 C 10.461731 8.950798 8.963064 8.922628 9.259730 20 C 7.421383 5.330914 5.298838 4.929048 5.476037 21 C 8.497667 6.434784 6.577557 6.150879 6.752187 22 C 9.386259 7.510084 7.645268 7.348862 7.868590 23 C 9.334039 7.661692 7.663742 7.548841 7.935205 24 C 8.365187 6.762230 6.600387 6.595107 6.885898 25 C 7.360480 5.548155 5.333409 5.230874 5.581014 26 C 3.213607 2.507817 1.520134 2.536159 3.005603 27 C 3.595631 3.565571 2.532578 3.632365 3.686006 28 C 4.221574 4.699564 3.805693 4.783502 4.700191 29 C 4.521079 5.058533 4.347524 5.136483 5.150059 30 C 4.217352 4.376720 3.844185 4.428735 4.685337 31 C 3.566330 3.100877 2.556322 3.123627 3.643163 32 H 3.126340 4.455418 5.186680 6.621126 7.576791 33 H 1.082226 2.864918 3.540610 4.815965 5.840299 34 H 4.330885 2.622279 1.926568 2.518141 3.091776 35 H 4.877786 2.758611 2.165736 1.094346 2.151861 36 H 8.083844 5.668120 5.857714 4.943325 5.702219 37 H 8.791869 6.631220 6.887924 6.321039 7.018219 38 H 10.271250 8.401950 8.622938 8.284051 8.840030 39 H 8.567030 7.189212 6.925624 7.069697 7.239700 40 H 6.721589 4.998989 4.576119 4.598068 4.828817 41 H 3.901622 3.806210 2.728189 3.877203 3.830463 42 H 5.342567 6.103436 5.430939 6.189534 6.121836 43 H 4.871116 5.057604 4.692043 5.101716 5.402376 44 H 2.750581 1.092699 2.188482 2.799287 4.218875 45 H 3.320378 1.092499 2.177866 2.754390 4.173648 46 H 6.010822 4.195434 2.769883 2.163719 1.092418 47 H 6.793698 4.709186 3.505031 2.172531 1.092461 48 H 5.791936 4.231798 2.805825 2.170461 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607174 5.695210 0.000000 20 C 3.590570 2.532487 1.463806 4.231462 0.000000 21 C 4.723381 3.010528 2.498821 3.715164 1.403821 22 C 5.978042 4.391571 3.769400 2.451235 2.425873 23 C 6.327865 5.207858 4.270651 1.424566 2.806897 24 C 5.537440 4.950888 3.760973 2.452215 2.425546 25 C 4.153445 3.775487 2.485125 3.717518 1.403074 26 C 3.858889 6.226185 5.763985 10.348513 6.787421 27 C 4.889415 7.252487 6.596120 10.633823 7.434666 28 C 6.143614 8.540497 7.948334 11.981602 8.816801 29 C 6.580968 8.971896 8.571713 13.002903 9.588394 30 C 5.859278 8.171080 7.955788 12.780376 9.103554 31 C 4.508798 6.802259 6.592830 11.518912 7.761989 32 H 6.797525 8.005247 7.144263 9.093570 7.278939 33 H 5.682214 7.555886 7.196608 11.354027 8.088730 34 H 2.506658 4.265866 3.256341 7.161690 3.861087 35 H 2.112702 4.241471 4.322534 9.801008 5.692327 36 H 3.490267 1.080448 2.217621 6.599735 2.936049 37 H 4.833034 2.704026 2.724762 4.581397 2.162677 38 H 6.868778 5.049577 4.644278 2.671562 3.409815 39 H 6.178782 5.895803 4.631825 2.673812 3.409221 40 H 3.769282 4.054655 2.686024 4.592908 2.151140 41 H 4.922730 7.179932 6.343960 9.899981 6.998861 42 H 7.647361 10.039928 9.650994 14.030293 10.663050 43 H 6.495571 8.711491 8.641337 13.654561 9.862063 44 H 3.313353 5.003203 4.911441 9.819371 6.041767 45 H 2.549450 3.871776 3.482958 8.060812 4.417063 46 H 2.769486 4.829726 4.199690 8.573957 5.087563 47 H 2.706233 4.528592 4.410562 9.423117 5.581074 48 H 3.436937 5.724500 5.407489 10.240126 6.524052 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425665 1.402741 0.000000 25 C 2.413525 2.788268 2.414168 1.385024 0.000000 26 C 8.086397 9.135344 9.084843 7.952485 6.728100 27 C 8.791444 9.711742 9.465772 8.221401 7.119462 28 C 10.173467 11.097834 10.834144 9.572334 8.491914 29 C 10.905345 11.928353 11.793482 10.589705 9.429629 30 C 10.354161 11.473399 11.499255 10.390693 9.145372 31 C 8.991102 10.130826 10.212027 9.151671 7.876499 32 H 8.186506 8.651901 8.286635 7.384996 6.842285 33 H 9.181150 10.157069 10.174553 9.201354 8.116802 34 H 5.221282 6.103695 5.918826 4.760308 3.568791 35 H 6.804078 8.074008 8.403850 7.536898 6.159274 36 H 2.896338 4.224333 5.272830 5.299068 4.308687 37 H 1.085801 2.132229 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407574 3.873063 39 H 3.871736 3.407888 2.156597 1.084883 2.147932 40 H 3.395406 3.872796 3.398014 2.143347 1.084554 41 H 8.374996 9.181597 8.802685 7.504156 6.502613 42 H 11.985158 12.999157 12.838765 11.616417 10.476639 43 H 11.062782 12.233741 12.345260 11.285939 10.009253 44 H 7.055647 8.213355 8.499328 7.681006 6.430907 45 H 5.433256 6.516738 6.757359 5.971551 4.769022 46 H 6.426361 7.414143 7.312484 6.171373 4.948095 47 H 6.748667 7.904174 8.086219 7.145910 5.845382 48 H 7.818941 8.922250 8.937597 7.833876 6.555167 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396147 2.380979 2.722986 2.394894 1.385399 32 H 5.540818 5.468276 6.243577 7.012233 7.069505 33 H 3.049273 3.536862 3.903691 3.879982 3.429579 34 H 3.193186 3.608075 4.994359 5.877527 5.635040 35 H 2.744698 4.028427 4.983854 5.036672 4.080135 36 H 7.272865 8.323978 9.605250 10.001410 9.152307 37 H 8.399319 9.241056 10.605429 11.222141 10.548600 38 H 10.126496 10.747732 12.134508 12.933972 12.432484 39 H 8.167430 8.253582 9.556754 10.669424 10.610993 40 H 5.880207 6.155765 7.512059 8.503964 8.313242 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755233 3.998269 4.933050 4.988343 4.057395 45 H 3.457021 4.466552 5.687764 6.117703 5.426911 46 H 3.345041 3.699413 4.807167 5.519910 5.288818 47 H 4.009822 4.741736 5.673557 6.004698 5.444512 48 H 2.665077 3.190142 3.957830 4.294215 3.913428 31 32 33 34 35 31 C 0.000000 32 H 6.380949 0.000000 33 H 2.976542 4.159460 0.000000 34 H 4.432971 4.948601 4.908154 0.000000 35 H 2.805807 7.122079 4.721694 3.520556 0.000000 36 H 7.787395 8.809053 8.464094 5.305522 5.181942 37 H 9.167474 8.718888 9.401484 5.773004 6.821861 38 H 11.075979 9.482289 11.040037 7.141980 8.947588 39 H 9.444659 7.344112 9.439791 5.012967 8.073736 40 H 7.098959 6.337209 7.454215 2.717608 5.609428 41 H 3.369697 5.124735 4.119936 3.168700 4.516832 42 H 3.389284 7.768434 4.639699 6.931148 6.044701 43 H 2.135996 7.862306 3.943666 6.555866 4.551283 44 H 2.819673 5.163129 2.716258 3.610028 2.566417 45 H 4.109297 4.601305 3.810525 2.499311 3.086868 46 H 4.285919 7.338388 6.181119 2.655125 3.059865 47 H 4.445928 8.557099 6.764348 3.920850 2.516678 48 H 3.106431 7.786256 5.646244 3.740535 2.476436 36 37 38 39 40 36 H 0.000000 37 H 2.229997 0.000000 38 H 4.671739 2.457997 0.000000 39 H 6.322293 4.957410 4.302217 0.000000 40 H 4.793966 4.298901 4.957602 2.474447 0.000000 41 H 8.255882 8.935625 10.239983 7.431333 5.489258 42 H 11.064840 12.305210 14.009198 11.657722 9.533216 43 H 9.639497 11.171969 13.159782 11.560940 9.223265 44 H 5.875124 7.102779 9.047174 8.177295 5.946637 45 H 4.767858 5.600033 7.373175 6.504655 4.387110 46 H 5.851134 6.849490 8.430800 6.412138 4.095991 47 H 5.431997 6.913003 8.818499 7.582834 5.222956 48 H 6.728763 8.089445 9.905796 8.109393 5.731787 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481280 5.986004 4.533284 0.000000 45 H 4.535195 7.173269 6.081576 1.773300 0.000000 46 H 3.530656 6.484893 6.125819 4.747103 4.369818 47 H 4.906850 6.927771 6.029776 4.905590 4.841203 48 H 3.533634 5.199918 4.622821 4.430742 4.739122 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372169 0.0717848 0.0647790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398125566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-8519.chk" B after Tr= 0.000004 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000016 -0.000017 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1464 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1149. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 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 0.000000270 -0.000002108 -0.000000460 2 9 -0.000000999 -0.000000600 0.000000554 3 9 -0.000000074 0.000002851 0.000000454 4 8 0.000000293 0.000000823 0.000000200 5 7 -0.000001402 0.000000531 0.000000645 6 7 -0.000001557 0.000001323 0.000001165 7 7 -0.000002461 0.000002304 0.000002169 8 7 0.000000653 -0.000000711 -0.000000312 9 7 0.000001909 -0.000000173 -0.000001053 10 6 -0.000001434 0.000001053 0.000000768 11 6 -0.000001842 0.000000530 0.000000840 12 6 -0.000001277 -0.000000094 0.000000693 13 6 -0.000000205 0.000000352 0.000000098 14 6 0.000000223 -0.000000702 -0.000000111 15 6 0.000000999 -0.000000296 -0.000000611 16 6 0.000000107 -0.000001097 -0.000000416 17 6 0.000000439 -0.000002364 -0.000000636 18 6 0.000000664 -0.000001365 -0.000000494 19 6 0.000001689 -0.000000374 -0.000000952 20 6 0.000000914 -0.000001150 -0.000000626 21 6 0.000000912 -0.000001646 -0.000000749 22 6 0.000001059 -0.000001451 -0.000000865 23 6 0.000001402 -0.000000606 -0.000000937 24 6 0.000001403 0.000000009 -0.000000874 25 6 0.000001174 -0.000000408 -0.000000677 26 6 -0.000000482 0.000000719 0.000000216 27 6 -0.000000141 0.000001565 0.000000258 28 6 -0.000000377 0.000002000 0.000000586 29 6 -0.000000714 0.000001629 0.000000627 30 6 -0.000000958 0.000000748 0.000000659 31 6 -0.000000804 0.000000321 0.000000551 32 1 -0.000001865 0.000002008 0.000001353 33 1 -0.000002031 0.000000787 0.000001218 34 1 0.000000273 0.000000386 -0.000000113 35 1 -0.000000115 -0.000000974 -0.000000118 36 1 0.000000464 -0.000002869 -0.000000692 37 1 0.000000680 -0.000002361 -0.000000726 38 1 0.000001110 -0.000001943 -0.000000872 39 1 0.000001672 0.000000617 -0.000000815 40 1 0.000001202 0.000000178 -0.000000623 41 1 0.000000102 0.000001917 0.000000155 42 1 -0.000000851 0.000002017 0.000000762 43 1 -0.000001303 0.000000443 0.000000768 44 1 -0.000001328 -0.000000488 0.000000675 45 1 -0.000000933 -0.000000611 0.000000399 46 1 0.000001306 0.000000147 -0.000000717 47 1 0.000001343 -0.000000868 -0.000000852 48 1 0.000000888 0.000000001 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000076 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= 4.18D-11 DEPred=-1.36D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.98D-04 DXMaxT set to 9.28D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00165 0.00232 0.00332 0.00402 0.00744 Eigenvalues --- 0.00934 0.00978 0.01201 0.01261 0.01620 Eigenvalues --- 0.01631 0.01805 0.01883 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02179 0.02195 0.02209 0.02216 0.02225 Eigenvalues --- 0.02232 0.02236 0.02256 0.02260 0.02275 Eigenvalues --- 0.02339 0.02437 0.02465 0.03247 0.03398 Eigenvalues --- 0.04480 0.04661 0.04903 0.05032 0.05431 Eigenvalues --- 0.05570 0.05649 0.05937 0.06608 0.06767 Eigenvalues --- 0.07567 0.08374 0.08885 0.09590 0.12724 Eigenvalues --- 0.15167 0.15678 0.15892 0.15981 0.15996 Eigenvalues --- 0.15999 0.16000 0.16004 0.16008 0.16015 Eigenvalues --- 0.16021 0.16031 0.16174 0.16437 0.16818 Eigenvalues --- 0.19187 0.19513 0.20550 0.22039 0.22275 Eigenvalues --- 0.22662 0.22982 0.23315 0.23421 0.24136 Eigenvalues --- 0.24475 0.24660 0.24858 0.24939 0.24994 Eigenvalues --- 0.25065 0.25253 0.25990 0.26093 0.26641 Eigenvalues --- 0.28370 0.29488 0.29883 0.29968 0.31258 Eigenvalues --- 0.33571 0.33958 0.34188 0.34500 0.34532 Eigenvalues --- 0.34594 0.34750 0.34951 0.35293 0.35395 Eigenvalues --- 0.35400 0.35465 0.35487 0.35515 0.35590 Eigenvalues --- 0.35737 0.36018 0.36358 0.37203 0.38310 Eigenvalues --- 0.39187 0.39717 0.41563 0.42049 0.42275 Eigenvalues --- 0.43015 0.43566 0.45199 0.45351 0.46404 Eigenvalues --- 0.46596 0.46762 0.46927 0.47180 0.47492 Eigenvalues --- 0.47924 0.49363 0.49571 0.49957 0.51339 Eigenvalues --- 0.52199 0.53336 0.53602 0.55254 0.58604 Eigenvalues --- 0.63830 0.67911 1.22819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.47577480D-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= 1.64932550D-03 Quartic linear search produced a step of -0.82253. Iteration 1 RMS(Cart)= 0.00005446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 -0.00000 -0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 -0.00000 0.00000 -0.00000 2.54244 R5 2.65983 0.00000 -0.00000 0.00000 -0.00000 2.65983 R6 1.83884 0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 -0.00000 0.00000 -0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 0.00000 2.55217 R9 2.73126 0.00000 -0.00000 0.00000 0.00000 2.73126 R10 2.50550 0.00000 -0.00000 0.00000 0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 0.00000 2.56846 R12 2.49775 0.00000 -0.00000 0.00000 0.00000 2.49775 R13 2.46841 0.00000 0.00000 -0.00000 0.00000 2.46841 R14 2.60564 -0.00000 -0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 0.00000 0.00000 -0.00000 0.00000 2.20878 R16 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 -0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 -0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 -0.00000 0.00000 -0.00000 2.06490 R20 2.06452 0.00000 -0.00000 0.00000 -0.00000 2.06452 R21 2.95391 0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 -0.00000 -0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 0.00000 -0.00000 0.00000 0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 -0.00000 -0.00000 0.00000 -0.00000 2.06445 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.59866 -0.00000 -0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R31 2.76619 -0.00000 -0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 -0.00000 0.00000 -0.00000 2.69204 R33 2.65284 -0.00000 -0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R37 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 0.00000 -0.00000 0.00000 -0.00000 2.05001 R39 2.65080 0.00000 0.00000 -0.00000 0.00000 2.65080 R40 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 0.00000 -0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 R47 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R48 2.62829 -0.00000 -0.00000 0.00000 -0.00000 2.62829 R49 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R50 2.61803 -0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55910 0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 -0.00000 -0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 -0.00000 -0.00000 -0.00000 -0.00000 2.10303 A5 2.26251 0.00000 0.00000 0.00000 0.00000 2.26252 A6 1.77508 0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 -0.00000 0.00000 -0.00000 1.95581 A9 2.02357 -0.00000 -0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 -0.00000 0.00000 0.00000 2.11383 A11 2.14576 0.00000 0.00000 -0.00000 0.00000 2.14576 A12 1.93259 -0.00000 -0.00000 0.00000 -0.00000 1.93259 A13 2.14070 0.00000 -0.00000 -0.00000 -0.00000 2.14070 A14 2.20983 -0.00000 0.00000 -0.00000 0.00000 2.20983 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 0.00000 0.00000 -0.00000 0.00000 1.90254 A17 1.86094 0.00000 -0.00000 -0.00000 -0.00000 1.86094 A18 1.93066 0.00000 0.00000 -0.00000 0.00000 1.93067 A19 1.91629 -0.00000 -0.00000 0.00000 -0.00000 1.91629 A20 1.89345 0.00000 -0.00000 0.00000 0.00000 1.89345 A21 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A22 1.92770 0.00000 0.00000 0.00000 0.00000 1.92771 A23 1.86364 0.00000 0.00000 0.00000 0.00000 1.86364 A24 1.91229 -0.00000 0.00000 -0.00000 0.00000 1.91229 A25 1.91174 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A26 1.93164 -0.00000 -0.00000 -0.00000 -0.00000 1.93164 A27 1.93625 0.00000 -0.00000 0.00000 -0.00000 1.93625 A28 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A29 1.88255 -0.00000 -0.00000 -0.00000 -0.00000 1.88255 A30 1.92277 0.00000 0.00000 0.00000 0.00000 1.92277 A31 1.90461 0.00000 0.00000 -0.00000 0.00000 1.90461 A32 1.88539 0.00000 0.00000 -0.00000 0.00000 1.88539 A33 1.92283 -0.00000 -0.00000 0.00000 0.00000 1.92283 A34 1.93500 0.00000 -0.00000 0.00000 -0.00000 1.93500 A35 1.93144 0.00000 -0.00000 -0.00000 -0.00000 1.93144 A36 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A37 1.88981 -0.00000 0.00000 -0.00000 0.00000 1.88981 A38 1.88870 -0.00000 0.00000 -0.00000 -0.00000 1.88870 A39 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0.00000 -0.00000 2.09651 A58 2.09960 -0.00000 -0.00000 0.00000 -0.00000 2.09960 A59 2.08707 0.00000 0.00000 -0.00000 0.00000 2.08707 A60 2.09422 -0.00000 -0.00000 -0.00000 -0.00000 2.09422 A61 2.08850 0.00000 0.00000 -0.00000 -0.00000 2.08850 A62 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A63 2.11024 -0.00000 -0.00000 -0.00000 -0.00000 2.11023 A64 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A65 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A66 2.10348 0.00000 -0.00000 0.00000 0.00000 2.10348 A67 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A68 2.04271 0.00000 -0.00000 0.00000 0.00000 2.04271 A69 2.09343 -0.00000 0.00000 -0.00000 0.00000 2.09343 A70 2.08800 0.00000 -0.00000 0.00000 0.00000 2.08800 A71 2.10170 -0.00000 -0.00000 -0.00000 -0.00000 2.10170 A72 2.07117 0.00000 0.00000 -0.00000 0.00000 2.07117 A73 2.07488 -0.00000 0.00000 -0.00000 0.00000 2.07488 A74 2.13713 0.00000 -0.00000 0.00000 -0.00000 2.13713 A75 2.06317 -0.00000 0.00000 -0.00000 0.00000 2.06317 A76 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A77 2.12116 0.00000 -0.00000 -0.00000 -0.00000 2.12116 A78 2.08094 -0.00000 -0.00000 0.00000 -0.00000 2.08094 A79 2.12087 0.00000 -0.00000 -0.00000 -0.00000 2.12087 A80 2.08138 0.00000 0.00000 0.00000 0.00000 2.08138 A81 2.08167 -0.00000 0.00000 -0.00000 -0.00000 2.08167 A82 2.05243 0.00000 -0.00000 0.00000 0.00000 2.05243 A83 2.14899 0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 A85 3.14315 0.00000 -0.00000 0.00000 -0.00000 3.14315 D1 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D2 3.13389 -0.00000 0.00001 -0.00000 0.00000 3.13389 D3 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D4 -3.12017 0.00000 0.00001 0.00000 0.00001 -3.12017 D5 1.19113 0.00000 0.00002 -0.00000 0.00002 1.19114 D6 -0.91961 0.00000 0.00002 -0.00000 0.00002 -0.91959 D7 -3.02093 0.00000 0.00002 -0.00000 0.00001 -3.02092 D8 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D9 3.07039 0.00000 0.00000 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2.30834 -0.00000 -0.00002 0.00000 -0.00002 2.30832 D64 -0.84119 -0.00000 -0.00002 0.00000 -0.00001 -0.84121 D65 -1.82753 -0.00000 -0.00002 0.00000 -0.00002 -1.82755 D66 1.30612 -0.00000 -0.00002 0.00000 -0.00001 1.30611 D67 0.25142 -0.00000 -0.00002 0.00000 -0.00002 0.25140 D68 -2.89811 -0.00000 -0.00002 0.00000 -0.00001 -2.89813 D69 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D70 -3.13930 -0.00000 0.00000 -0.00000 0.00000 -3.13930 D71 3.11523 -0.00000 -0.00001 -0.00000 -0.00001 3.11522 D72 -0.01624 -0.00000 -0.00000 0.00000 -0.00000 -0.01625 D73 3.00635 -0.00000 -0.00004 -0.00001 -0.00005 3.00630 D74 -0.13782 -0.00000 -0.00004 -0.00001 -0.00005 -0.13788 D75 -0.14587 -0.00000 -0.00005 -0.00001 -0.00006 -0.14593 D76 2.99314 -0.00000 -0.00005 -0.00001 -0.00006 2.99308 D77 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D78 -0.01941 -0.00000 -0.00000 -0.00000 -0.00001 -0.01942 D79 -0.00535 -0.00000 -0.00000 -0.00000 -0.00000 -0.00535 D80 3.12472 -0.00000 -0.00000 -0.00000 -0.00001 3.12472 D81 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D82 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D83 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D84 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D85 0.00275 -0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D87 -3.12746 0.00000 0.00000 0.00000 0.00000 -3.12745 D88 0.00891 0.00000 0.00000 0.00000 0.00000 0.00891 D89 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D90 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D91 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D92 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D93 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D94 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D95 -0.00260 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D96 3.14063 0.00000 -0.00000 0.00000 -0.00000 3.14063 D97 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D98 -3.13530 0.00000 -0.00000 0.00000 -0.00000 -3.13530 D99 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D100 0.00464 -0.00000 -0.00000 -0.00000 -0.00000 0.00464 D101 -3.10467 0.00000 -0.00000 0.00000 -0.00000 -3.10467 D102 0.02630 0.00000 -0.00000 0.00000 0.00000 0.02630 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D105 -0.02257 0.00000 -0.00000 -0.00000 -0.00000 -0.02257 D106 3.10359 0.00000 0.00000 0.00000 0.00000 3.10359 D107 -3.12657 -0.00000 -0.00000 -0.00000 -0.00000 -3.12658 D108 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D109 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14061 D110 0.00055 0.00000 -0.00000 0.00000 -0.00000 0.00055 D111 0.00972 -0.00000 -0.00000 -0.00000 -0.00000 0.00972 D112 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D113 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D114 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D116 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D119 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D120 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 -0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.183437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937761 8.032476 6.702991 2 9 0 -2.025752 10.800180 2.879815 3 9 0 2.343453 9.523448 -0.077924 4 8 0 1.114494 8.395790 4.410679 5 7 0 1.137570 11.172854 5.045433 6 7 0 2.196839 10.902035 5.852424 7 7 0 2.707171 12.561577 4.380227 8 7 0 -0.473086 7.344037 6.498478 9 7 0 3.683651 4.168814 12.060725 10 6 0 3.100442 11.764958 5.408858 11 6 0 1.466867 12.152785 4.176360 12 6 0 -0.069195 10.381845 5.128947 13 6 0 -0.038800 9.165501 4.168656 14 6 0 -1.325175 8.302119 4.376561 15 6 0 -1.316777 7.079575 3.458941 16 6 0 -1.448033 7.873004 5.808627 17 6 0 -2.168542 7.340705 8.068532 18 6 0 -0.856967 7.038136 7.786994 19 6 0 2.911941 4.660495 11.333478 20 6 0 0.108250 6.433835 8.706724 21 6 0 -0.194116 6.256957 10.066136 22 6 0 0.718246 5.676790 10.929255 23 6 0 1.969334 5.258355 10.448356 24 6 0 2.284339 5.434420 9.092828 25 6 0 1.362499 6.015022 8.237606 26 6 0 0.053224 9.654162 2.732150 27 6 0 1.166604 9.346418 1.948695 28 6 0 1.258493 9.835049 0.654109 29 6 0 0.275327 10.633143 0.088421 30 6 0 -0.839858 10.947312 0.857884 31 6 0 -0.929451 10.457627 2.150754 32 1 0 4.083627 11.823235 5.855040 33 1 0 0.775941 12.531981 3.434710 34 1 0 1.001293 7.993396 5.289389 35 1 0 -2.190997 8.926129 4.134577 36 1 0 -2.717258 7.181579 8.985569 37 1 0 -1.151586 6.586712 10.457898 38 1 0 0.475622 5.546750 11.978567 39 1 0 3.250939 5.112429 8.720032 40 1 0 1.604658 6.145425 7.188506 41 1 0 1.958668 8.734436 2.361080 42 1 0 0.384725 10.997589 -0.926360 43 1 0 -1.639418 11.568157 0.469936 44 1 0 -0.929110 11.020725 4.913610 45 1 0 -0.145047 10.035577 6.162339 46 1 0 -0.428021 6.473048 3.647660 47 1 0 -2.201799 6.461341 3.626257 48 1 0 -1.306827 7.385077 2.409432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807143 0.000000 3 F 8.723246 5.428464 0.000000 4 O 4.669846 4.240965 4.788477 0.000000 5 N 5.405349 3.851675 5.515748 2.848777 0.000000 6 N 5.943228 5.164984 6.090240 3.087291 1.358907 7 N 7.600872 5.268237 5.407183 4.459970 2.198794 8 N 2.567177 5.239315 7.478756 2.825862 4.400613 9 N 9.352876 12.683115 13.334730 9.109945 10.234912 10 C 7.215684 5.796958 5.975129 4.036291 2.082193 11 C 6.539233 3.963453 5.077474 3.780752 1.350552 12 C 4.028129 3.010268 5.802518 2.421042 1.445321 13 C 4.013798 2.877718 4.882283 1.407522 2.486373 14 C 2.843487 2.995224 5.898552 2.441705 3.841045 15 C 3.749596 3.831570 5.646168 2.923919 5.029484 16 C 1.744881 4.180916 7.193803 2.965485 4.261082 17 C 1.713169 6.237880 9.564895 5.027068 5.895326 18 C 2.548230 6.292808 8.847395 4.138766 5.346983 19 C 8.187227 11.555993 12.417390 8.068977 9.224897 20 C 3.981053 7.587608 9.576632 4.828850 6.076418 21 C 4.689435 8.697067 10.954961 6.186377 7.151706 22 C 6.064401 9.928350 11.772683 7.074023 8.062376 23 C 6.767798 10.195849 11.363694 6.857681 8.053862 24 C 6.303296 9.271990 10.041231 5.662223 7.115203 25 C 4.991733 7.942538 9.078511 4.513860 6.069909 26 C 5.229096 2.378509 3.627499 2.351012 2.972123 27 C 6.416821 3.629263 2.350212 2.639655 3.595345 28 C 7.579367 4.083077 1.345401 4.025423 4.592176 29 C 7.799996 3.621429 2.352922 4.938812 5.060309 30 C 6.860229 2.348658 3.610623 4.790836 4.636449 31 C 5.535117 1.360422 4.068366 3.679150 3.628125 32 H 8.024261 6.871908 6.596763 4.759129 3.123733 33 H 6.687211 3.340139 4.883335 4.263240 2.138325 34 H 4.185206 4.779862 5.740252 0.973070 3.191714 35 H 2.820111 2.261371 6.217973 3.359131 4.117863 36 H 2.445978 7.131107 10.641525 6.089848 6.805487 37 H 4.402270 8.714633 11.482302 6.706469 7.454375 38 H 6.757345 10.800124 12.832064 8.111603 8.953187 39 H 7.134083 9.710928 9.883554 5.823691 7.395793 40 H 4.942697 7.308313 8.047226 3.608423 5.485068 41 H 6.581790 4.517963 2.592169 2.242358 3.718311 42 H 8.833901 4.509583 2.594138 5.982132 6.021612 43 H 7.282699 2.558625 4.510460 5.759983 5.366852 44 H 4.020721 2.321117 6.153610 3.364452 2.076461 45 H 3.479076 3.859615 6.737639 2.709918 2.045968 46 H 4.250372 4.676152 5.555716 2.580404 5.147137 47 H 3.532195 4.406097 6.614890 3.918572 5.946747 48 H 4.638289 3.521511 4.907557 3.299898 5.222149 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495023 6.467129 0.000000 9 N 9.278463 11.418496 7.635384 0.000000 10 C 1.325853 1.359171 5.788084 10.113797 0.000000 11 C 2.215045 1.321751 5.681524 11.437707 2.082793 12 C 2.434939 3.608326 3.356639 10.036691 3.469575 13 C 3.293738 4.372465 2.989049 10.055262 4.260296 14 C 4.619775 5.865391 2.479216 10.060761 5.713404 15 C 5.717120 6.862454 3.165524 10.366653 6.728062 16 C 4.739413 6.425633 1.306225 8.896288 5.999646 17 C 6.053987 8.039507 2.310769 7.761872 7.376319 18 C 5.291314 7.403887 1.378844 6.864037 6.607531 19 C 8.337274 10.526953 6.483597 1.168834 9.252570 20 C 5.698600 7.938652 2.458204 5.400290 6.946223 21 C 6.711839 8.971916 3.740020 4.834853 7.929845 22 C 7.433952 9.708032 4.881677 3.513949 8.556602 23 C 7.281859 9.523846 5.090875 2.593399 8.307336 24 C 6.356311 8.554751 4.240363 3.516852 7.369761 25 C 5.501646 7.716535 2.856609 4.838643 6.639581 26 C 3.986024 4.267629 4.449597 11.414524 4.572282 27 C 4.326711 4.315431 5.234372 11.635990 4.643468 28 C 5.389010 4.839068 6.584844 12.965281 5.452060 29 C 6.081796 5.296444 7.243423 14.026414 6.129382 30 C 5.845426 5.253015 6.703314 13.853296 6.075020 31 C 4.865547 4.756277 5.367068 12.611003 5.344566 32 H 2.099663 2.148222 6.421905 9.862082 1.081262 33 H 3.243612 2.150471 6.153171 12.361451 3.144660 34 H 3.194764 4.960330 2.014288 8.226388 4.318030 35 H 5.109629 6.104824 3.322991 10.952961 6.138572 36 H 6.914242 8.920650 3.353852 7.713947 8.224711 37 H 7.144533 9.355592 4.087898 5.638687 8.389683 38 H 8.316928 10.579338 5.844797 3.492407 9.418963 39 H 6.546284 8.638252 4.876857 3.498268 7.432541 40 H 4.976055 7.090061 2.495962 5.654001 6.081420 41 H 4.116393 4.391380 4.996469 10.858341 4.447096 42 H 7.017464 5.999973 8.319405 15.039264 6.935341 43 H 6.643174 5.930438 7.452976 14.745566 6.848208 44 H 3.266040 3.985130 4.029616 10.922798 4.127523 45 H 2.516193 4.206156 2.732214 9.157991 3.753890 46 H 5.600607 6.887399 2.981245 9.643392 6.599710 47 H 6.635028 7.866342 3.466592 10.537289 7.708423 48 H 6.041429 6.840495 4.173381 11.331226 6.899561 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345289 1.550024 0.000000 14 C 4.760589 2.543390 1.563143 0.000000 15 C 5.831023 3.905172 2.547157 1.528630 0.000000 16 C 5.429315 2.942353 2.519125 1.500015 2.483502 17 C 7.177835 4.721965 4.803615 3.907203 4.694893 18 C 6.678062 4.343523 4.276383 3.667141 4.352607 19 C 10.461692 8.950823 8.963071 8.922627 9.259716 20 C 7.421350 5.330925 5.298839 4.929047 5.476031 21 C 8.497595 6.434761 6.577540 6.150874 6.752192 22 C 9.386189 7.510072 7.645256 7.348859 7.868591 23 C 9.334001 7.661714 7.663748 7.548839 7.935193 24 C 8.365187 6.762285 6.600411 6.595109 6.885874 25 C 7.360486 5.548212 5.333434 5.230877 5.580988 26 C 3.213603 2.507817 1.520134 2.536158 3.005599 27 C 3.595601 3.565573 2.532579 3.632363 3.686001 28 C 4.221560 4.699566 3.805694 4.783500 4.700185 29 C 4.521098 5.058532 4.347524 5.136480 5.150053 30 C 4.217396 4.376717 3.844184 4.428732 4.685332 31 C 3.566368 3.100873 2.556320 3.123625 3.643159 32 H 3.126340 4.455418 5.186699 6.621125 7.576804 33 H 1.082226 2.864922 3.540574 4.815964 5.840273 34 H 4.330832 2.622284 1.926569 2.518138 3.091773 35 H 4.877810 2.758609 2.165736 1.094346 2.151861 36 H 8.083829 5.668111 5.857708 4.943325 5.702225 37 H 8.791768 6.631163 6.887889 6.321029 7.018234 38 H 10.271159 8.401920 8.622917 8.284046 8.840038 39 H 8.567058 7.189293 6.925663 7.069701 7.239667 40 H 6.721635 4.999082 4.576167 4.598073 4.828775 41 H 3.901566 3.806215 2.728191 3.877201 3.830458 42 H 5.342589 6.103435 5.430939 6.189531 6.121830 43 H 4.871178 5.057600 4.692042 5.101713 5.402371 44 H 2.750601 1.092699 2.188484 2.799305 4.218887 45 H 3.320384 1.092499 2.177864 2.754375 4.173639 46 H 6.010785 4.195433 2.769880 2.163720 1.092418 47 H 6.793693 4.709186 3.505031 2.172530 1.092461 48 H 5.791930 4.231798 2.805828 2.170461 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723378 3.010530 2.498820 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451234 2.425873 23 C 6.327864 5.207855 4.270649 1.424566 2.806896 24 C 5.537443 4.950884 3.760972 2.452215 2.425545 25 C 4.153448 3.775483 2.485125 3.717518 1.403074 26 C 3.858887 6.226179 5.763982 10.348518 6.787420 27 C 4.889412 7.252482 6.596116 10.633825 7.434663 28 C 6.143612 8.540492 7.948330 11.981604 8.816798 29 C 6.580964 8.971891 8.571709 13.002906 9.588391 30 C 5.859275 8.171075 7.955785 12.780381 9.103553 31 C 4.508795 6.802253 6.592827 11.518917 7.761988 32 H 6.797480 8.005138 7.144164 9.093458 7.278829 33 H 5.682219 7.555901 7.196603 11.354001 8.088716 34 H 2.506651 4.265853 3.256330 7.161691 3.861080 35 H 2.112702 4.241471 4.322534 9.801010 5.692328 36 H 3.490267 1.080448 2.217621 6.599730 2.936047 37 H 4.833027 2.704029 2.724759 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671561 3.409815 39 H 6.178786 5.895799 4.631825 2.673811 3.409221 40 H 3.769286 4.054649 2.686023 4.592908 2.151140 41 H 4.922728 7.179928 6.343956 9.899982 6.998858 42 H 7.647357 10.039923 9.650989 14.030296 10.663048 43 H 6.495568 8.711486 8.641334 13.654568 9.862063 44 H 3.313380 5.003227 4.911472 9.819415 6.041804 45 H 2.549433 3.871749 3.482957 8.060854 4.417081 46 H 2.769491 4.829737 4.199691 8.573943 5.087559 47 H 2.706233 4.528598 4.410555 9.423091 5.581060 48 H 3.436937 5.724503 5.407487 10.240115 6.524048 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086380 9.135332 9.084846 7.952505 6.728120 27 C 8.791427 9.711728 9.465774 8.221417 7.119479 28 C 10.173450 11.097821 10.834145 9.572350 8.491929 29 C 10.905328 11.928340 11.793483 10.589721 9.429645 30 C 10.354145 11.473387 11.499258 10.390712 9.145390 31 C 8.991086 10.130814 10.212031 9.151691 7.876518 32 H 8.186322 8.651718 8.286521 7.384962 6.842258 33 H 9.181109 10.157026 10.174529 9.201355 8.116811 34 H 5.221258 6.103677 5.918825 4.760327 3.568812 35 H 6.804073 8.074005 8.403852 7.536904 6.159280 36 H 2.896342 4.224334 5.272825 5.299061 4.308680 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147169 1.084818 2.157752 3.407574 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374979 9.181583 8.802685 7.504172 6.502629 42 H 11.985142 12.999144 12.838767 11.616433 10.476654 43 H 11.062767 12.233730 12.345264 11.285959 10.009271 44 H 7.055653 8.213368 8.499370 7.681076 6.430979 45 H 5.433233 6.516732 6.757396 5.971628 4.769098 46 H 6.426371 7.414148 7.312472 6.171345 4.948066 47 H 6.748675 7.904175 8.086196 7.145866 5.845337 48 H 7.818945 8.922251 8.937588 7.833858 6.555148 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396147 2.380979 2.722986 2.394894 1.385399 32 H 5.540891 5.468380 6.243713 7.012372 7.069619 33 H 3.049221 3.536760 3.903593 3.879929 3.429579 34 H 3.193188 3.608079 4.994363 5.877530 5.635041 35 H 2.744697 4.028425 4.983852 5.036668 4.080131 36 H 7.272860 8.323973 9.605245 10.001405 9.152302 37 H 8.399286 9.241024 10.605398 11.222110 10.548567 38 H 10.126474 10.747710 12.134486 12.933951 12.432463 39 H 8.167463 8.253613 9.556783 10.669454 10.611025 40 H 5.880246 6.155799 7.512090 8.503995 8.313275 41 H 2.148094 1.082566 2.148336 3.406421 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164729 1.084089 44 H 2.755221 3.998255 4.933030 4.988320 4.057372 45 H 3.457020 4.466561 5.687771 6.117702 5.426901 46 H 3.345032 3.699401 4.807154 5.519897 5.288808 47 H 4.009821 4.741732 5.673552 6.004695 5.444511 48 H 2.665077 3.190141 3.957827 4.294210 3.913423 31 32 33 34 35 31 C 0.000000 32 H 6.381032 0.000000 33 H 2.976550 4.159460 0.000000 34 H 4.432971 4.948576 4.908092 0.000000 35 H 2.805804 7.122087 4.721727 3.520554 0.000000 36 H 7.787390 8.808929 8.464117 5.305508 5.181943 37 H 9.167440 8.718654 9.401423 5.772966 6.821850 38 H 11.075958 9.482064 11.039979 7.141954 8.947583 39 H 9.444692 7.344145 9.439809 5.013002 8.073746 40 H 7.098995 6.337266 7.454250 2.717662 5.609438 41 H 3.369697 5.124830 4.119814 3.168706 4.516830 42 H 3.389285 7.768588 4.639648 6.931152 6.044697 43 H 2.135996 7.862420 3.943703 6.555867 4.551279 44 H 2.819654 5.163124 2.716291 3.610040 2.566434 45 H 4.109285 4.601286 3.810539 2.499328 3.086844 46 H 4.285910 7.338391 6.181063 2.655121 3.059866 47 H 4.445928 8.557100 6.764340 3.920842 2.516681 48 H 3.106427 7.786299 5.646214 3.740538 2.476433 36 37 38 39 40 36 H 0.000000 37 H 2.230011 0.000000 38 H 4.671743 2.457999 0.000000 39 H 6.322284 4.957410 4.302217 0.000000 40 H 4.793956 4.298900 4.957602 2.474449 0.000000 41 H 8.255877 8.935595 10.239962 7.431363 5.489293 42 H 11.064835 12.305178 14.009177 11.657751 9.533245 43 H 9.639492 11.171936 13.159761 11.560973 9.223298 44 H 5.875149 7.102753 9.047171 8.177385 5.946737 45 H 4.767831 5.599967 7.373148 6.504760 4.387228 46 H 5.851145 6.849512 8.430813 6.412097 4.095938 47 H 5.432004 6.913031 8.818511 7.582774 5.222886 48 H 6.728767 8.089456 9.905802 8.109367 5.731756 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481271 5.985979 4.533261 0.000000 45 H 4.535213 7.173268 6.081561 1.773300 0.000000 46 H 3.530644 6.484881 6.125810 4.747113 4.369817 47 H 4.906844 6.927768 6.029776 4.905609 4.841188 48 H 3.533634 5.199913 4.622815 4.430746 4.739113 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372165 0.0717849 0.0647792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7399375725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-8519.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000016 0.000016 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2628 428. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1712 1442. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 0.000000093 -0.000002457 -0.000000401 2 9 -0.000001116 -0.000000465 0.000000298 3 9 0.000000029 0.000002850 0.000000392 4 8 0.000000122 0.000000599 -0.000000195 5 7 -0.000001311 0.000000696 0.000000427 6 7 -0.000000920 0.000000373 0.000000597 7 7 -0.000001651 0.000000450 0.000000240 8 7 0.000000290 -0.000000832 -0.000000588 9 7 0.000001773 -0.000000131 -0.000001165 10 6 -0.000002358 0.000002593 0.000002329 11 6 -0.000002668 0.000001687 0.000002256 12 6 -0.000001070 -0.000000327 0.000000531 13 6 -0.000000471 0.000000505 0.000000323 14 6 0.000000400 -0.000000620 -0.000000116 15 6 0.000000846 -0.000000241 -0.000000478 16 6 0.000000663 -0.000001217 -0.000000356 17 6 0.000000409 -0.000002087 -0.000000485 18 6 0.000000623 -0.000001431 -0.000000521 19 6 0.000001815 -0.000000370 -0.000000877 20 6 0.000000879 -0.000001121 -0.000000692 21 6 0.000000902 -0.000001784 -0.000000696 22 6 0.000001104 -0.000001448 -0.000000975 23 6 0.000001412 -0.000000659 -0.000000859 24 6 0.000001265 0.000000039 -0.000000806 25 6 0.000001292 -0.000000292 -0.000000706 26 6 -0.000000043 0.000000524 0.000000342 27 6 -0.000000082 0.000001445 0.000000371 28 6 -0.000000660 0.000002089 0.000000550 29 6 -0.000000512 0.000001622 0.000000546 30 6 -0.000000978 0.000000751 0.000000791 31 6 -0.000001027 0.000000484 0.000000345 32 1 -0.000001837 0.000002003 0.000001356 33 1 -0.000002018 0.000000956 0.000001256 34 1 0.000000270 0.000000524 -0.000000247 35 1 -0.000000072 -0.000001053 -0.000000081 36 1 0.000000476 -0.000002798 -0.000000594 37 1 0.000000647 -0.000002379 -0.000000701 38 1 0.000001101 -0.000001945 -0.000000869 39 1 0.000001692 0.000000624 -0.000000830 40 1 0.000001205 0.000000179 -0.000000635 41 1 0.000000119 0.000001896 0.000000274 42 1 -0.000000864 0.000001986 0.000000817 43 1 -0.000001320 0.000000434 0.000000778 44 1 -0.000001280 -0.000000586 0.000000719 45 1 -0.000000822 -0.000000314 0.000000471 46 1 0.000001363 0.000000154 -0.000000688 47 1 0.000001349 -0.000000871 -0.000000879 48 1 0.000000943 -0.000000036 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000896 RMS 0.000000134 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= -1.73D-11 DEPred=-5.18D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 2.08D-04 DXMaxT set to 9.28D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00165 0.00223 0.00323 0.00391 0.00738 Eigenvalues --- 0.00922 0.00970 0.01199 0.01264 0.01628 Eigenvalues --- 0.01632 0.01805 0.01884 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02181 0.02191 0.02208 0.02215 0.02220 Eigenvalues --- 0.02231 0.02236 0.02255 0.02260 0.02276 Eigenvalues --- 0.02342 0.02434 0.02473 0.03349 0.03667 Eigenvalues --- 0.04472 0.04669 0.04912 0.05031 0.05404 Eigenvalues --- 0.05562 0.05648 0.05935 0.06607 0.06768 Eigenvalues --- 0.07603 0.08373 0.08880 0.09614 0.12727 Eigenvalues --- 0.15227 0.15685 0.15890 0.15985 0.15996 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16009 Eigenvalues --- 0.16021 0.16031 0.16184 0.16457 0.16820 Eigenvalues --- 0.19191 0.19582 0.20549 0.22037 0.22293 Eigenvalues --- 0.22657 0.22982 0.23302 0.23416 0.24156 Eigenvalues --- 0.24488 0.24660 0.24846 0.24943 0.24994 Eigenvalues --- 0.25070 0.25250 0.26041 0.26093 0.26607 Eigenvalues --- 0.28264 0.29496 0.29886 0.30029 0.31272 Eigenvalues --- 0.33586 0.34043 0.34181 0.34499 0.34536 Eigenvalues --- 0.34593 0.34724 0.34948 0.35292 0.35393 Eigenvalues --- 0.35404 0.35467 0.35485 0.35517 0.35614 Eigenvalues --- 0.35710 0.36020 0.36373 0.37221 0.38302 Eigenvalues --- 0.39247 0.39597 0.41573 0.41922 0.42274 Eigenvalues --- 0.43029 0.43603 0.45198 0.45309 0.46375 Eigenvalues --- 0.46603 0.46795 0.46929 0.47181 0.47552 Eigenvalues --- 0.47896 0.49429 0.49666 0.49982 0.51420 Eigenvalues --- 0.52160 0.53349 0.53626 0.55355 0.58555 Eigenvalues --- 0.64089 0.67187 1.22816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.48727716D-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= 1.65353709D-03 Quartic linear search produced a step of -0.42197. Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 -0.00000 0.00000 3.29735 R2 3.23742 -0.00000 -0.00000 0.00000 0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 0.00000 2.57082 R4 2.54244 0.00000 0.00000 -0.00000 0.00000 2.54244 R5 2.65983 -0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 -0.00000 -0.00000 0.00000 -0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 -0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 0.00000 -0.00000 0.00000 -0.00000 2.73126 R10 2.50550 -0.00000 -0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 0.00000 -0.00000 0.00000 0.00000 2.56846 R12 2.49775 0.00000 -0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 -0.00000 -0.00000 0.00000 -0.00000 2.46841 R14 2.60564 0.00000 0.00000 -0.00000 0.00000 2.60564 R15 2.20878 -0.00000 -0.00000 0.00000 -0.00000 2.20878 R16 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R17 2.04511 0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 0.00000 0.00000 0.00000 0.00000 2.92912 R19 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 0.00000 -0.00000 0.00000 -0.00000 2.95391 R22 2.87264 0.00000 0.00000 0.00000 0.00000 2.87264 R23 2.88869 -0.00000 0.00000 -0.00000 0.00000 2.88869 R24 2.83462 0.00000 0.00000 0.00000 0.00000 2.83462 R25 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 -0.00000 -0.00000 2.69204 R33 2.65284 0.00000 0.00000 -0.00000 0.00000 2.65284 R34 2.65143 0.00000 0.00000 -0.00000 0.00000 2.65143 R35 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 0.00000 -0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 -0.00000 0.00000 0.00000 2.65080 R40 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 0.00000 -0.00000 0.00000 -0.00000 2.04951 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 -0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 -0.00000 0.00000 2.62829 R49 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 -0.00000 -0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 0.00000 0.00000 0.00000 0.00000 1.55910 A2 1.86095 -0.00000 -0.00000 -0.00000 -0.00000 1.86095 A3 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A4 2.10303 0.00000 0.00000 -0.00000 0.00000 2.10303 A5 2.26252 -0.00000 -0.00000 0.00000 -0.00000 2.26252 A6 1.77508 -0.00000 -0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 0.00000 -0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 0.00000 -0.00000 0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 0.00000 2.02357 A10 2.11383 0.00000 -0.00000 0.00000 -0.00000 2.11383 A11 2.14576 0.00000 -0.00000 0.00000 0.00000 2.14576 A12 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14070 0.00000 0.00000 0.00000 0.00000 2.14071 A14 2.20983 -0.00000 -0.00000 -0.00000 -0.00000 2.20983 A15 1.95768 0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.90254 -0.00000 -0.00000 0.00000 -0.00000 1.90254 A17 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A18 1.93067 -0.00000 -0.00000 0.00000 -0.00000 1.93067 A19 1.91629 0.00000 0.00000 -0.00000 0.00000 1.91629 A20 1.89345 -0.00000 -0.00000 -0.00000 -0.00000 1.89345 A21 1.91630 0.00000 0.00000 -0.00000 0.00000 1.91630 A22 1.92771 -0.00000 -0.00000 -0.00000 -0.00000 1.92771 A23 1.86364 -0.00000 -0.00000 -0.00000 -0.00000 1.86364 A24 1.91229 0.00000 -0.00000 0.00000 0.00000 1.91229 A25 1.91174 0.00000 0.00000 0.00000 0.00000 1.91175 A26 1.93164 0.00000 0.00000 -0.00000 0.00000 1.93164 A27 1.93625 -0.00000 0.00000 -0.00000 -0.00000 1.93625 A28 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A29 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A30 1.92277 -0.00000 -0.00000 0.00000 -0.00000 1.92277 A31 1.90461 0.00000 -0.00000 0.00000 0.00000 1.90461 A32 1.88539 -0.00000 -0.00000 0.00000 0.00000 1.88539 A33 1.92283 -0.00000 -0.00000 -0.00000 -0.00000 1.92283 A34 1.93500 0.00000 0.00000 0.00000 0.00000 1.93500 A35 1.93144 0.00000 0.00000 0.00000 0.00000 1.93144 A36 1.89487 0.00000 0.00000 -0.00000 0.00000 1.89487 A37 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A38 1.88870 -0.00000 0.00000 0.00000 0.00000 1.88870 A39 1.98619 -0.00000 -0.00000 -0.00000 -0.00000 1.98619 A40 2.13309 0.00000 -0.00000 0.00000 0.00000 2.13309 A41 2.16388 0.00000 0.00000 -0.00000 0.00000 2.16388 A42 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A43 2.10362 0.00000 -0.00000 0.00000 0.00000 2.10362 A44 2.24688 0.00000 0.00000 -0.00000 0.00000 2.24688 A45 1.99111 0.00000 -0.00000 0.00000 0.00000 1.99111 A46 2.08882 -0.00000 -0.00000 0.00000 -0.00000 2.08882 A47 2.20322 -0.00000 0.00000 -0.00000 0.00000 2.20322 A48 2.11581 -0.00000 0.00000 -0.00000 0.00000 2.11581 A49 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A50 2.06998 0.00000 -0.00000 0.00000 -0.00000 2.06998 A51 2.11174 -0.00000 0.00000 -0.00000 0.00000 2.11174 A52 2.09562 0.00000 0.00000 -0.00000 0.00000 2.09562 A53 2.07578 -0.00000 -0.00000 0.00000 -0.00000 2.07578 A54 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A55 2.10161 -0.00000 -0.00000 0.00000 0.00000 2.10161 A56 2.08844 0.00000 -0.00000 0.00000 0.00000 2.08844 A57 2.09651 0.00000 0.00000 -0.00000 0.00000 2.09651 A58 2.09960 -0.00000 0.00000 -0.00000 0.00000 2.09960 A59 2.08707 -0.00000 -0.00000 0.00000 -0.00000 2.08707 A60 2.09422 0.00000 0.00000 -0.00000 0.00000 2.09422 A61 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A62 2.10046 -0.00000 -0.00000 0.00000 -0.00000 2.10046 A63 2.11023 -0.00000 0.00000 -0.00000 -0.00000 2.11023 A64 2.07959 0.00000 0.00000 -0.00000 0.00000 2.07959 A65 2.09334 0.00000 -0.00000 0.00000 -0.00000 2.09334 A66 2.10348 -0.00000 -0.00000 -0.00000 -0.00000 2.10348 A67 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A68 2.04271 -0.00000 -0.00000 -0.00000 -0.00000 2.04271 A69 2.09343 0.00000 -0.00000 0.00000 0.00000 2.09343 A70 2.08800 -0.00000 -0.00000 -0.00000 -0.00000 2.08800 A71 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A72 2.07117 -0.00000 -0.00000 0.00000 0.00000 2.07117 A73 2.07488 -0.00000 -0.00000 -0.00000 -0.00000 2.07488 A74 2.13713 0.00000 0.00000 -0.00000 0.00000 2.13713 A75 2.06317 -0.00000 -0.00000 0.00000 -0.00000 2.06317 A76 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A77 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A78 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A79 2.12087 -0.00000 0.00000 -0.00000 0.00000 2.12087 A80 2.08138 -0.00000 -0.00000 -0.00000 -0.00000 2.08138 A81 2.08167 0.00000 0.00000 0.00000 0.00000 2.08167 A82 2.05243 -0.00000 -0.00000 -0.00000 -0.00000 2.05243 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 A85 3.14315 0.00000 0.00000 0.00000 0.00000 3.14315 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D2 3.13389 0.00000 -0.00000 0.00000 0.00000 3.13389 D3 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D4 -3.12017 -0.00000 -0.00000 0.00000 -0.00000 -3.12017 D5 1.19114 0.00000 -0.00001 0.00001 -0.00000 1.19114 D6 -0.91959 -0.00000 -0.00001 0.00001 -0.00000 -0.91959 D7 -3.02092 0.00000 -0.00001 0.00001 0.00000 -3.02092 D8 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D9 3.07040 0.00000 -0.00000 0.00001 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D119 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D120 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D122 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D123 -0.01286 0.00000 -0.00000 0.00000 -0.00000 -0.01286 D124 -3.13926 -0.00000 -0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.673689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937763 8.032472 6.702992 2 9 0 -2.025748 10.800185 2.879815 3 9 0 2.343458 9.523444 -0.077919 4 8 0 1.114492 8.395785 4.410678 5 7 0 1.137571 11.172856 5.045429 6 7 0 2.196852 10.902036 5.852405 7 7 0 2.707161 12.561583 4.380205 8 7 0 -0.473088 7.344034 6.498480 9 7 0 3.683649 4.168811 12.060726 10 6 0 3.100444 11.764969 5.408835 11 6 0 1.466853 12.152794 4.176358 12 6 0 -0.069190 10.381842 5.128952 13 6 0 -0.038800 9.165500 4.168658 14 6 0 -1.325176 8.302119 4.376563 15 6 0 -1.316779 7.079576 3.458942 16 6 0 -1.448034 7.873002 5.808629 17 6 0 -2.168544 7.340704 8.068535 18 6 0 -0.856970 7.038134 7.786996 19 6 0 2.911939 4.660493 11.333480 20 6 0 0.108248 6.433833 8.706726 21 6 0 -0.194120 6.256949 10.066137 22 6 0 0.718242 5.676782 10.929256 23 6 0 1.969332 5.258353 10.448357 24 6 0 2.284339 5.434423 9.092831 25 6 0 1.362499 6.015025 8.237609 26 6 0 0.053226 9.654162 2.732152 27 6 0 1.166606 9.346416 1.948698 28 6 0 1.258498 9.835048 0.654112 29 6 0 0.275334 10.633144 0.088424 30 6 0 -0.839851 10.947315 0.857886 31 6 0 -0.929447 10.457630 2.150756 32 1 0 4.083635 11.823246 5.855004 33 1 0 0.775916 12.531991 3.434718 34 1 0 1.001291 7.993390 5.289387 35 1 0 -2.190997 8.926130 4.134579 36 1 0 -2.717260 7.181580 8.985572 37 1 0 -1.151592 6.586699 10.457898 38 1 0 0.475615 5.546737 11.978566 39 1 0 3.250941 5.112437 8.720036 40 1 0 1.604660 6.145433 7.188510 41 1 0 1.958668 8.734432 2.361085 42 1 0 0.384734 10.997590 -0.926356 43 1 0 -1.639409 11.568162 0.469937 44 1 0 -0.929109 11.020719 4.913624 45 1 0 -0.145031 10.035573 6.162344 46 1 0 -0.428023 6.473048 3.647661 47 1 0 -2.201801 6.461343 3.626258 48 1 0 -1.306829 7.385078 2.409433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807150 0.000000 3 F 8.723247 5.428464 0.000000 4 O 4.669847 4.240967 4.788473 0.000000 5 N 5.405357 3.851670 5.515742 2.848784 0.000000 6 N 5.943245 5.164980 6.090217 3.087292 1.358907 7 N 7.600878 5.268218 5.407165 4.459977 2.198794 8 N 2.567177 5.239321 7.478755 2.825864 4.400621 9 N 9.352876 12.683118 13.334726 9.109946 10.234919 10 C 7.215699 5.796947 5.975109 4.036300 2.082193 11 C 6.539234 3.963438 5.077478 3.780765 1.350552 12 C 4.028133 3.010275 5.802518 2.421042 1.445321 13 C 4.013800 2.877721 4.882283 1.407522 2.486374 14 C 2.843487 2.995229 5.898552 2.441703 3.841046 15 C 3.749595 3.831574 5.646168 2.923916 5.029485 16 C 1.744881 4.180922 7.193804 2.965486 4.261087 17 C 1.713169 6.237886 9.564895 5.027070 5.895333 18 C 2.548230 6.292814 8.847394 4.138768 5.346991 19 C 8.187227 11.555996 12.417386 8.068978 9.224903 20 C 3.981053 7.587613 9.576630 4.828852 6.076425 21 C 4.689435 8.697074 10.954960 6.186380 7.151717 22 C 6.064401 9.928356 11.772681 7.074026 8.062387 23 C 6.767798 10.195853 11.363690 6.857682 8.053869 24 C 6.303296 9.271992 10.041227 5.662222 7.115206 25 C 4.991733 7.942540 9.078507 4.513859 6.069912 26 C 5.229098 2.378509 3.627499 2.351010 2.972118 27 C 6.416822 3.629263 2.350212 2.639652 3.595340 28 C 7.579369 4.083077 1.345401 4.025420 4.592169 29 C 7.800000 3.621429 2.352921 4.938810 5.060301 30 C 6.860234 2.348658 3.610623 4.790835 4.636441 31 C 5.535122 1.360422 4.068366 3.679150 3.628119 32 H 8.024280 6.871897 6.596732 4.759136 3.123733 33 H 6.687205 3.340119 4.883355 4.263254 2.138325 34 H 4.185207 4.779865 5.740248 0.973070 3.191723 35 H 2.820112 2.261376 6.217974 3.359130 4.117862 36 H 2.445978 7.131113 10.641525 6.089849 6.805493 37 H 4.402271 8.714641 11.482303 6.706474 7.454390 38 H 6.757345 10.800131 12.832064 8.111607 8.953200 39 H 7.134083 9.710928 9.883547 5.823689 7.395793 40 H 4.942697 7.308313 8.047221 3.608420 5.485066 41 H 6.581789 4.517964 2.592169 2.242353 3.718308 42 H 8.833905 4.509582 2.594138 5.982130 6.021603 43 H 7.282706 2.558624 4.510460 5.759982 5.366844 44 H 4.020715 2.321128 6.153619 3.364452 2.076460 45 H 3.479090 3.859628 6.737636 2.709915 2.045967 46 H 4.250370 4.676155 5.555715 2.580400 5.147139 47 H 3.532192 4.406101 6.614890 3.918569 5.946749 48 H 4.638288 3.521514 4.907557 3.299895 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495039 6.467140 0.000000 9 N 9.278478 11.418519 7.635384 0.000000 10 C 1.325853 1.359171 5.788102 10.113822 0.000000 11 C 2.215046 1.321751 5.681532 11.437720 2.082793 12 C 2.434939 3.608326 3.356638 10.036685 3.469575 13 C 3.293736 4.372462 2.989050 10.055261 4.260296 14 C 4.619778 5.865389 2.479216 10.060761 5.713407 15 C 5.717120 6.862450 3.165524 10.366654 6.728064 16 C 4.739426 6.425638 1.306225 8.896288 5.999657 17 C 6.054006 8.039518 2.310769 7.761872 7.376337 18 C 5.291333 7.403900 1.378845 6.864037 6.607552 19 C 8.337290 10.526975 6.483597 1.168834 9.252596 20 C 5.698619 7.938669 2.458204 5.400290 6.946246 21 C 6.711864 8.971938 3.740020 4.834853 7.929874 22 C 7.433975 9.708056 4.881677 3.513949 8.556632 23 C 7.281875 9.523867 5.090875 2.593399 8.307361 24 C 6.356320 8.554766 4.240362 3.516852 7.369780 25 C 5.501656 7.716547 2.856609 4.838643 6.639598 26 C 3.986013 4.267616 4.449599 11.414524 4.572272 27 C 4.326694 4.315418 5.234372 11.635988 4.643455 28 C 5.388990 4.839048 6.584844 12.965278 5.452041 29 C 6.081776 5.296417 7.243425 14.026412 6.129359 30 C 5.845411 5.252988 6.703317 13.853296 6.074999 31 C 4.865536 4.756257 5.367071 12.611004 5.344552 32 H 2.099663 2.148222 6.421925 9.862117 1.081262 33 H 3.243612 2.150471 6.153174 12.361461 3.144660 34 H 3.194773 4.960342 2.014290 8.226389 4.318045 35 H 5.109632 6.104817 3.322991 10.952961 6.138572 36 H 6.914262 8.920660 3.353852 7.713947 8.224729 37 H 7.144563 9.355617 4.087898 5.638687 8.389715 38 H 8.316955 10.579365 5.844797 3.492407 9.418997 39 H 6.546287 8.638264 4.876856 3.498268 7.432555 40 H 4.976057 7.090068 2.495961 5.654001 6.081430 41 H 4.116376 4.391374 4.996467 10.858338 4.447087 42 H 7.017443 5.999944 8.319407 15.039261 6.935315 43 H 6.643160 5.930408 7.452979 14.745567 6.848185 44 H 3.266041 3.985130 4.029608 10.922786 4.127522 45 H 2.516195 4.206156 2.732214 9.157980 3.753891 46 H 5.600606 6.887398 2.981244 9.643393 6.599714 47 H 6.635031 7.866338 3.466591 10.537290 7.708426 48 H 6.041425 6.840486 4.173382 11.331227 6.899558 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345291 1.550024 0.000000 14 C 4.760589 2.543391 1.563143 0.000000 15 C 5.831024 3.905173 2.547157 1.528630 0.000000 16 C 5.429318 2.942354 2.519126 1.500015 2.483501 17 C 7.177838 4.721965 4.803616 3.907204 4.694894 18 C 6.678069 4.343521 4.276384 3.667141 4.352607 19 C 10.461704 8.950817 8.963070 8.922627 9.259717 20 C 7.421359 5.330922 5.298839 4.929047 5.476031 21 C 8.497607 6.434761 6.577542 6.150874 6.752192 22 C 9.386202 7.510071 7.645257 7.348859 7.868591 23 C 9.334012 7.661709 7.663747 7.548839 7.935194 24 C 8.365196 6.762277 6.600408 6.595108 6.885876 25 C 7.360493 5.548204 5.333432 5.230876 5.580990 26 C 3.213601 2.507819 1.520134 2.536158 3.005600 27 C 3.595605 3.565573 2.532579 3.632363 3.686001 28 C 4.221561 4.699567 3.805694 4.783501 4.700186 29 C 4.521090 5.058535 4.347524 5.136482 5.150055 30 C 4.217383 4.376721 3.844185 4.428735 4.685334 31 C 3.566356 3.100877 2.556322 3.123627 3.643162 32 H 3.126340 4.455418 5.186698 6.621129 7.576806 33 H 1.082226 2.864922 3.540578 4.815961 5.840273 34 H 4.330846 2.622284 1.926568 2.518136 3.091769 35 H 4.877803 2.758612 2.165736 1.094346 2.151861 36 H 8.083830 5.668110 5.857708 4.943325 5.702226 37 H 8.791781 6.631167 6.887892 6.321030 7.018233 38 H 10.271173 8.401920 8.622919 8.284046 8.840038 39 H 8.567066 7.189282 6.925659 7.069701 7.239669 40 H 6.721640 4.999071 4.576163 4.598073 4.828778 41 H 3.901576 3.806213 2.728190 3.877200 3.830456 42 H 5.342581 6.103438 5.430940 6.189533 6.121832 43 H 4.871161 5.057604 4.692043 5.101716 5.402374 44 H 2.750598 1.092699 2.188484 2.799301 4.218885 45 H 3.320382 1.092499 2.177865 2.754381 4.173642 46 H 6.010789 4.195432 2.769879 2.163719 1.092418 47 H 6.793692 4.709187 3.505031 2.172531 1.092461 48 H 5.791930 4.231800 2.805828 2.170461 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723379 3.010530 2.498820 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451234 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226181 5.763983 10.348518 6.787421 27 C 4.889413 7.252483 6.596116 10.633823 7.434662 28 C 6.143612 8.540493 7.948330 11.981602 8.816798 29 C 6.580967 8.971893 8.571710 13.002905 9.588392 30 C 5.859278 8.171078 7.955787 12.780381 9.103554 31 C 4.508799 6.802256 6.592830 11.518918 7.761991 32 H 6.797495 8.005163 7.144190 9.093492 7.278859 33 H 5.682217 7.555896 7.196604 11.354009 8.088720 34 H 2.506651 4.265854 3.256332 7.161692 3.861081 35 H 2.112703 4.241472 4.322535 9.801010 5.692328 36 H 3.490267 1.080448 2.217621 6.599730 2.936047 37 H 4.833028 2.704029 2.724760 4.581397 2.162676 38 H 6.868775 5.049578 4.644277 2.671561 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054650 2.686023 4.592908 2.151140 41 H 4.922727 7.179926 6.343954 9.899979 6.998855 42 H 7.647360 10.039926 9.650991 14.030294 10.663048 43 H 6.495572 8.711490 8.641337 13.654568 9.862065 44 H 3.313372 5.003216 4.911461 9.819403 6.041792 45 H 2.549440 3.871754 3.482957 8.060844 4.417076 46 H 2.769490 4.829737 4.199691 8.573944 5.087559 47 H 2.706232 4.528599 4.410556 9.423093 5.581061 48 H 3.436937 5.724505 5.407488 10.240116 6.524048 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086382 9.135333 9.084846 7.952503 6.728118 27 C 8.791428 9.711728 9.465772 8.221414 7.119476 28 C 10.173451 11.097821 10.834143 9.572346 8.491926 29 C 10.905330 11.928341 11.793482 10.589719 9.429643 30 C 10.354148 11.473389 11.499258 10.390710 9.145389 31 C 8.991089 10.130817 10.212032 9.151690 7.876518 32 H 8.186360 8.651758 8.286555 7.384987 6.842281 33 H 9.181114 10.157033 10.174537 9.201361 8.116815 34 H 5.221262 6.103680 5.918826 4.760326 3.568811 35 H 6.804074 8.074006 8.403851 7.536903 6.159279 36 H 2.896342 4.224334 5.272825 5.299061 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374978 9.181581 8.802682 7.504167 6.502625 42 H 11.985143 12.999145 12.838766 11.616430 10.476652 43 H 11.062771 12.233733 12.345265 11.285958 10.009271 44 H 7.055643 8.213358 8.499358 7.681062 6.430965 45 H 5.433232 6.516728 6.757386 5.971614 4.769085 46 H 6.426371 7.414148 7.312473 6.171347 4.948068 47 H 6.748674 7.904174 8.086197 7.145869 5.845340 48 H 7.818946 8.922251 8.937589 7.833859 6.555150 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540878 5.468361 6.243686 7.012342 7.069594 33 H 3.049226 3.536776 3.903608 3.879933 3.429572 34 H 3.193187 3.608076 4.994360 5.877528 5.635040 35 H 2.744698 4.028425 4.983853 5.036671 4.080135 36 H 7.272861 8.323973 9.605246 10.001408 9.152306 37 H 8.399290 9.241026 10.605400 11.222113 10.548573 38 H 10.126477 10.747711 12.134487 12.933953 12.432466 39 H 8.167460 8.253608 9.556778 10.669450 10.611022 40 H 5.880242 6.155795 7.512086 8.503992 8.313273 41 H 2.148093 1.082566 2.148336 3.406421 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164729 1.084089 44 H 2.755228 3.998262 4.933040 4.988332 4.057384 45 H 3.457021 4.466558 5.687769 6.117704 5.426907 46 H 3.345033 3.699400 4.807153 5.519898 5.288810 47 H 4.009822 4.741732 5.673553 6.004698 5.444514 48 H 2.665078 3.190141 3.957828 4.294212 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381015 0.000000 33 H 2.976541 4.159460 0.000000 34 H 4.432971 4.948592 4.908105 0.000000 35 H 2.805807 7.122088 4.721717 3.520552 0.000000 36 H 7.787393 8.808954 8.464110 5.305510 5.181944 37 H 9.167446 8.718696 9.401428 5.772971 6.821852 38 H 11.075962 9.482108 11.039987 7.141958 8.947584 39 H 9.444690 7.344164 9.439816 5.013000 8.073745 40 H 7.098993 6.337280 7.454254 2.717658 5.609436 41 H 3.369697 5.124815 4.119835 3.168701 4.516830 42 H 3.389285 7.768554 4.639653 6.931149 6.044700 43 H 2.135996 7.862394 3.943689 6.555867 4.551283 44 H 2.819665 5.163124 2.716288 3.610037 2.566432 45 H 4.109292 4.601288 3.810537 2.499324 3.086854 46 H 4.285912 7.338394 6.181068 2.655116 3.059865 47 H 4.445931 8.557104 6.764338 3.920838 2.516681 48 H 3.106430 7.786295 5.646215 3.740534 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457999 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957602 2.474448 0.000000 41 H 8.255876 8.935595 10.239961 7.431357 5.489287 42 H 11.064837 12.305182 14.009179 11.657746 9.533242 43 H 9.639497 11.171942 13.159765 11.560970 9.223296 44 H 5.875137 7.102746 9.047162 8.177370 5.946722 45 H 4.767835 5.599971 7.373146 6.504743 4.387211 46 H 5.851146 6.849511 8.430812 6.412100 4.095942 47 H 5.432006 6.913028 8.818510 7.582778 5.222891 48 H 6.728769 8.089456 9.905802 8.109369 5.731759 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481275 5.985991 4.533274 0.000000 45 H 4.535206 7.173270 6.081570 1.773300 0.000000 46 H 3.530642 6.484881 6.125812 4.747110 4.369816 47 H 4.906843 6.927770 6.029780 4.905606 4.841194 48 H 3.533633 5.199915 4.622818 4.430748 4.739118 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372165 0.0717848 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7396880633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3094 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2417 619. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 Conv=0.30D-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 0.000000106 -0.000002139 -0.000000305 2 9 -0.000000986 -0.000000583 0.000000541 3 9 0.000000050 0.000002811 0.000000382 4 8 0.000000292 0.000000592 0.000000128 5 7 -0.000001632 0.000000567 0.000000769 6 7 -0.000001420 0.000001399 0.000001199 7 7 -0.000002122 0.000002210 0.000002199 8 7 0.000000448 -0.000000620 -0.000000546 9 7 0.000001779 -0.000000106 -0.000001164 10 6 -0.000001516 0.000001070 0.000000562 11 6 -0.000001973 0.000000504 0.000001143 12 6 -0.000001043 -0.000000357 0.000000470 13 6 -0.000000369 0.000000485 0.000000160 14 6 0.000000256 -0.000000637 -0.000000192 15 6 0.000000980 -0.000000283 -0.000000529 16 6 0.000000628 -0.000001340 -0.000000321 17 6 0.000000377 -0.000002265 -0.000000646 18 6 0.000000612 -0.000001362 -0.000000579 19 6 0.000001917 -0.000000486 -0.000000768 20 6 0.000000898 -0.000001128 -0.000000677 21 6 0.000000897 -0.000001743 -0.000000744 22 6 0.000001100 -0.000001453 -0.000000911 23 6 0.000001330 -0.000000596 -0.000000911 24 6 0.000001377 0.000000010 -0.000000839 25 6 0.000001205 -0.000000289 -0.000000707 26 6 -0.000000413 0.000000668 0.000000358 27 6 -0.000000068 0.000001501 0.000000329 28 6 -0.000000585 0.000002100 0.000000626 29 6 -0.000000599 0.000001623 0.000000545 30 6 -0.000000961 0.000000743 0.000000687 31 6 -0.000000928 0.000000378 0.000000540 32 1 -0.000001933 0.000002008 0.000001328 33 1 -0.000002123 0.000000924 0.000001147 34 1 0.000000360 0.000000438 -0.000000125 35 1 -0.000000179 -0.000000973 -0.000000095 36 1 0.000000464 -0.000002825 -0.000000670 37 1 0.000000638 -0.000002384 -0.000000707 38 1 0.000001116 -0.000001946 -0.000000886 39 1 0.000001677 0.000000620 -0.000000814 40 1 0.000001202 0.000000185 -0.000000643 41 1 0.000000134 0.000001902 0.000000190 42 1 -0.000000862 0.000002008 0.000000788 43 1 -0.000001316 0.000000440 0.000000776 44 1 -0.000001415 -0.000000464 0.000000578 45 1 -0.000000935 -0.000000478 0.000000445 46 1 0.000001300 0.000000143 -0.000000715 47 1 0.000001309 -0.000000877 -0.000000867 48 1 0.000000925 0.000000004 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002825 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000072 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 DE= -5.59D-11 DEPred=-3.67D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.02D-05 DXMaxT set to 9.28D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00167 0.00207 0.00335 0.00406 0.00728 Eigenvalues --- 0.00908 0.00964 0.01200 0.01263 0.01625 Eigenvalues --- 0.01632 0.01805 0.01883 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02180 0.02199 0.02208 0.02216 0.02230 Eigenvalues --- 0.02236 0.02238 0.02255 0.02261 0.02277 Eigenvalues --- 0.02344 0.02434 0.02476 0.03346 0.03879 Eigenvalues --- 0.04458 0.04669 0.04933 0.05034 0.05381 Eigenvalues --- 0.05562 0.05648 0.05937 0.06603 0.06767 Eigenvalues --- 0.07600 0.08373 0.08875 0.09587 0.12721 Eigenvalues --- 0.15294 0.15693 0.15902 0.15990 0.15996 Eigenvalues --- 0.15997 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16022 0.16035 0.16190 0.16448 0.16825 Eigenvalues --- 0.19182 0.19517 0.20575 0.22038 0.22272 Eigenvalues --- 0.22652 0.22989 0.23321 0.23433 0.24150 Eigenvalues --- 0.24452 0.24657 0.24862 0.24941 0.24993 Eigenvalues --- 0.25075 0.25251 0.26008 0.26092 0.26556 Eigenvalues --- 0.28275 0.29499 0.29899 0.30007 0.31388 Eigenvalues --- 0.33556 0.33921 0.34202 0.34497 0.34537 Eigenvalues --- 0.34593 0.34736 0.34953 0.35296 0.35394 Eigenvalues --- 0.35406 0.35468 0.35486 0.35518 0.35619 Eigenvalues --- 0.35730 0.36020 0.36368 0.37262 0.38311 Eigenvalues --- 0.39066 0.39512 0.41577 0.42002 0.42275 Eigenvalues --- 0.43048 0.43581 0.45198 0.45387 0.46367 Eigenvalues --- 0.46572 0.46758 0.46935 0.47182 0.47553 Eigenvalues --- 0.47909 0.49452 0.49648 0.50041 0.51394 Eigenvalues --- 0.52126 0.53403 0.53658 0.55340 0.58494 Eigenvalues --- 0.64254 0.66979 1.22868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.52964374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66634489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 -0.00000 0.00000 -0.00000 -0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 -0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R17 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 R18 2.92912 -0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 -0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 -0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 -0.00000 0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 0.00000 0.00000 2.69204 R33 2.65284 0.00000 0.00000 0.00000 0.00000 2.65284 R34 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R37 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 0.00000 0.00000 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 -0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 0.00000 0.00000 0.00000 0.00000 2.26252 A6 1.77508 0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 -0.00000 0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A11 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A12 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14071 0.00000 0.00000 0.00000 0.00000 2.14071 A14 2.20983 -0.00000 0.00000 -0.00000 -0.00000 2.20983 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 -0.00000 0.00000 0.00000 0.00000 1.90254 A17 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A18 1.93067 -0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A20 1.89345 0.00000 0.00000 0.00000 0.00000 1.89345 A21 1.91630 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 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.023589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937766 8.032469 6.702990 2 9 0 -2.025753 10.800182 2.879813 3 9 0 2.343455 9.523446 -0.077921 4 8 0 1.114490 8.395786 4.410678 5 7 0 1.137571 11.172850 5.045436 6 7 0 2.196841 10.902028 5.852426 7 7 0 2.707175 12.561569 4.380228 8 7 0 -0.473089 7.344036 6.498477 9 7 0 3.683657 4.168824 12.060723 10 6 0 3.100445 11.764950 5.408860 11 6 0 1.466869 12.152784 4.176366 12 6 0 -0.069195 10.381843 5.128949 13 6 0 -0.038803 9.165501 4.168656 14 6 0 -1.325178 8.302119 4.376561 15 6 0 -1.316781 7.079576 3.458939 16 6 0 -1.448036 7.873002 5.808626 17 6 0 -2.168545 7.340701 8.068531 18 6 0 -0.856970 7.038135 7.786993 19 6 0 2.911946 4.660504 11.333477 20 6 0 0.108249 6.433836 8.706723 21 6 0 -0.194117 6.256955 10.066135 22 6 0 0.718247 5.676791 10.929254 23 6 0 1.969337 5.258361 10.448354 24 6 0 2.284342 5.434429 9.092827 25 6 0 1.362500 6.015028 8.237605 26 6 0 0.053223 9.654162 2.732150 27 6 0 1.166603 9.346417 1.948696 28 6 0 1.258494 9.835049 0.654110 29 6 0 0.275330 10.633144 0.088422 30 6 0 -0.839856 10.947314 0.857884 31 6 0 -0.929451 10.457629 2.150754 32 1 0 4.083631 11.823223 5.855040 33 1 0 0.775943 12.531983 3.434717 34 1 0 1.001289 7.993392 5.289387 35 1 0 -2.191000 8.926130 4.134577 36 1 0 -2.717260 7.181575 8.985569 37 1 0 -1.151588 6.586707 10.457896 38 1 0 0.475622 5.546749 11.978565 39 1 0 3.250943 5.112442 8.720031 40 1 0 1.604659 6.145434 7.188505 41 1 0 1.958667 8.734434 2.361083 42 1 0 0.384729 10.997590 -0.926359 43 1 0 -1.639414 11.568160 0.469935 44 1 0 -0.929109 11.020724 4.913612 45 1 0 -0.145047 10.035575 6.162340 46 1 0 -0.428025 6.473049 3.647658 47 1 0 -2.201803 6.461342 3.626254 48 1 0 -1.306831 7.385078 2.409430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807149 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669847 4.240966 4.788475 0.000000 5 N 5.405354 3.851678 5.515748 2.848778 0.000000 6 N 5.943232 5.164987 6.090238 3.087292 1.358907 7 N 7.600876 5.268238 5.407178 4.459969 2.198795 8 N 2.567177 5.239317 7.478754 2.825861 4.400611 9 N 9.352876 12.683114 13.334721 9.109941 10.234900 10 C 7.215689 5.796961 5.975126 4.036292 2.082194 11 C 6.539237 3.963456 5.077477 3.780754 1.350552 12 C 4.028133 3.010272 5.802518 2.421042 1.445321 13 C 4.013800 2.877720 4.882283 1.407522 2.486373 14 C 2.843487 2.995226 5.898552 2.441704 3.841045 15 C 3.749595 3.831571 5.646168 2.923918 5.029485 16 C 1.744881 4.180919 7.193803 2.965485 4.261083 17 C 1.713169 6.237884 9.564894 5.027068 5.895327 18 C 2.548230 6.292811 8.847393 4.138765 5.346980 19 C 8.187227 11.555992 12.417382 8.068973 9.224886 20 C 3.981053 7.587610 9.576628 4.828848 6.076412 21 C 4.689435 8.697070 10.954957 6.186375 7.151701 22 C 6.064401 9.928352 11.772678 7.074021 8.062370 23 C 6.767797 10.195849 11.363687 6.857677 8.053852 24 C 6.303296 9.271988 10.041223 5.662218 7.115190 25 C 4.991733 7.942537 9.078504 4.513855 6.069898 26 C 5.229098 2.378509 3.627499 2.351011 2.972124 27 C 6.416822 3.629263 2.350212 2.639653 3.595344 28 C 7.579369 4.083077 1.345401 4.025421 4.592176 29 C 7.800000 3.621429 2.352921 4.938811 5.060310 30 C 6.860233 2.348658 3.610623 4.790835 4.636451 31 C 5.535122 1.360422 4.068366 3.679150 3.628127 32 H 8.024266 6.871911 6.596758 4.759129 3.123733 33 H 6.687216 3.340142 4.883340 4.263243 2.138325 34 H 4.185206 4.779864 5.740250 0.973070 3.191714 35 H 2.820112 2.261374 6.217974 3.359130 4.117864 36 H 2.445979 7.131112 10.641524 6.089848 6.805487 37 H 4.402270 8.714637 11.482300 6.706469 7.454374 38 H 6.757345 10.800126 12.832060 8.111601 8.953182 39 H 7.134083 9.710924 9.883544 5.823685 7.395778 40 H 4.942697 7.308310 8.047218 3.608417 5.485055 41 H 6.581790 4.517963 2.592169 2.242355 3.718309 42 H 8.833904 4.509583 2.594138 5.982131 6.021613 43 H 7.282705 2.558624 4.510460 5.759982 5.366854 44 H 4.020726 2.321122 6.153610 3.364452 2.076461 45 H 3.479081 3.859619 6.737639 2.709919 2.045967 46 H 4.250370 4.676153 5.555714 2.580401 5.147136 47 H 3.532192 4.406098 6.614890 3.918570 5.946748 48 H 4.638288 3.521512 4.907557 3.299896 5.222150 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495021 6.467125 0.000000 9 N 9.278449 11.418480 7.635383 0.000000 10 C 1.325853 1.359171 5.788082 10.113780 0.000000 11 C 2.215045 1.321751 5.681522 11.437694 2.082793 12 C 2.434939 3.608326 3.356637 10.036682 3.469575 13 C 3.293738 4.372464 2.989048 10.055257 4.260295 14 C 4.619775 5.865390 2.479215 10.060760 5.713404 15 C 5.717120 6.862452 3.165525 10.366655 6.728061 16 C 4.739415 6.425634 1.306225 8.896287 5.999646 17 C 6.053988 8.039508 2.310769 7.761872 7.376319 18 C 5.291312 7.403884 1.378844 6.864037 6.607528 19 C 8.337261 10.526938 6.483596 1.168834 9.252555 20 C 5.698593 7.938645 2.458204 5.400290 6.946215 21 C 6.711834 8.971911 3.740020 4.834853 7.929839 22 C 7.433944 9.708024 4.881676 3.513950 8.556594 23 C 7.281847 9.523833 5.090875 2.593399 8.307322 24 C 6.356296 8.554735 4.240362 3.516852 7.369745 25 C 5.501634 7.716521 2.856608 4.838643 6.639567 26 C 3.986024 4.267627 4.449596 11.414519 4.572282 27 C 4.326710 4.315427 5.234370 11.635984 4.643466 28 C 5.389009 4.839064 6.584842 12.965274 5.452058 29 C 6.081796 5.296441 7.243423 14.026408 6.129381 30 C 5.845427 5.253014 6.703314 13.853292 6.075021 31 C 4.865549 4.756277 5.367068 12.611000 5.344567 32 H 2.099663 2.148221 6.421902 9.862064 1.081262 33 H 3.243612 2.150471 6.153170 12.361440 3.144661 34 H 3.194765 4.960328 2.014287 8.226385 4.318030 35 H 5.109630 6.104824 3.322990 10.952960 6.138573 36 H 6.914242 8.920650 3.353852 7.713947 8.224711 37 H 7.144532 9.355591 4.087898 5.638688 8.389682 38 H 8.316922 10.579331 5.844797 3.492407 9.418956 39 H 6.546266 8.638232 4.876856 3.498268 7.432521 40 H 4.976040 7.090046 2.495961 5.654001 6.081404 41 H 4.116390 4.391375 4.996466 10.858333 4.447092 42 H 7.017464 5.999971 8.319405 15.039257 6.935340 43 H 6.643176 5.930438 7.452976 14.745562 6.848209 44 H 3.266041 3.985131 4.029614 10.922790 4.127523 45 H 2.516193 4.206156 2.732212 9.157983 3.753890 46 H 5.600605 6.887395 2.981245 9.643393 6.599708 47 H 6.635028 7.866341 3.466593 10.537293 7.708422 48 H 6.041429 6.840493 4.173382 11.331227 6.899560 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345290 1.550024 0.000000 14 C 4.760591 2.543390 1.563143 0.000000 15 C 5.831024 3.905172 2.547157 1.528630 0.000000 16 C 5.429317 2.942355 2.519126 1.500015 2.483501 17 C 7.177836 4.721966 4.803616 3.907203 4.694894 18 C 6.678060 4.343521 4.276382 3.667141 4.352607 19 C 10.461680 8.950815 8.963067 8.922626 9.259718 20 C 7.421344 5.330920 5.298836 4.929046 5.476032 21 C 8.497590 6.434758 6.577539 6.150873 6.752193 22 C 9.386182 7.510068 7.645253 7.348858 7.868592 23 C 9.333990 7.661707 7.663744 7.548838 7.935195 24 C 8.365174 6.762275 6.600406 6.595108 6.885876 25 C 7.360475 5.548204 5.333430 5.230875 5.580990 26 C 3.213606 2.507818 1.520134 2.536158 3.005599 27 C 3.595604 3.565573 2.532579 3.632363 3.686001 28 C 4.221564 4.699566 3.805694 4.783500 4.700185 29 C 4.521101 5.058533 4.347524 5.136481 5.150054 30 C 4.217399 4.376719 3.844184 4.428734 4.685333 31 C 3.566371 3.100875 2.556321 3.123626 3.643160 32 H 3.126340 4.455418 5.186698 6.621125 7.576803 33 H 1.082226 2.864923 3.540576 4.815966 5.840276 34 H 4.330834 2.622284 1.926569 2.518137 3.091771 35 H 4.877811 2.758610 2.165736 1.094346 2.151861 36 H 8.083829 5.668111 5.857708 4.943325 5.702226 37 H 8.791766 6.631163 6.887889 6.321030 7.018234 38 H 10.271152 8.401916 8.622916 8.284045 8.840039 39 H 8.567043 7.189282 6.925657 7.069700 7.239669 40 H 6.721623 4.999072 4.576162 4.598072 4.828778 41 H 3.901568 3.806213 2.728190 3.877201 3.830457 42 H 5.342592 6.103437 5.430939 6.189532 6.121830 43 H 4.871181 5.057602 4.692042 5.101715 5.402372 44 H 2.750600 1.092699 2.188484 2.799306 4.218888 45 H 3.320383 1.092499 2.177865 2.754376 4.173640 46 H 6.010786 4.195433 2.769879 2.163719 1.092418 47 H 6.793694 4.709186 3.505031 2.172531 1.092461 48 H 5.791933 4.231799 2.805829 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590569 2.532486 1.463806 4.231460 0.000000 21 C 4.723378 3.010530 2.498820 3.715163 1.403821 22 C 5.978039 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207855 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226180 5.763982 10.348514 6.787418 27 C 4.889412 7.252482 6.596114 10.633819 7.434660 28 C 6.143612 8.540492 7.948329 11.981597 8.816795 29 C 6.580966 8.971892 8.571708 13.002901 9.588389 30 C 5.859277 8.171077 7.955785 12.780377 9.103552 31 C 4.508797 6.802256 6.592828 11.518914 7.761988 32 H 6.797481 8.005139 7.144162 9.093440 7.278821 33 H 5.682221 7.555902 7.196602 11.353990 8.088712 34 H 2.506651 4.265852 3.256329 7.161688 3.861077 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490267 1.080448 2.217620 6.599730 2.936047 37 H 4.833028 2.704029 2.724759 4.581398 2.162676 38 H 6.868774 5.049579 4.644277 2.671562 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054649 2.686023 4.592908 2.151140 41 H 4.922727 7.179926 6.343953 9.899975 6.998853 42 H 7.647359 10.039925 9.650989 14.030290 10.663046 43 H 6.495570 8.711490 8.641335 13.654564 9.862062 44 H 3.313381 5.003228 4.911470 9.819408 6.041800 45 H 2.549435 3.871750 3.482955 8.060847 4.417076 46 H 2.769490 4.829736 4.199691 8.573945 5.087560 47 H 2.706232 4.528598 4.410557 9.423095 5.581063 48 H 3.436937 5.724504 5.407488 10.240117 6.524049 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086379 9.135329 9.084842 7.952499 6.728115 27 C 8.791424 9.711724 9.465768 8.221411 7.119473 28 C 10.173447 11.097817 10.834139 9.572343 8.491923 29 C 10.905327 11.928338 11.793479 10.589715 9.429640 30 C 10.354145 11.473386 11.499255 10.390707 9.145386 31 C 8.991086 10.130813 10.212028 9.151687 7.876515 32 H 8.186316 8.651709 8.286506 7.384944 6.842243 33 H 9.181105 10.157020 10.174520 9.201345 8.116802 34 H 5.221257 6.103675 5.918822 4.760322 3.568807 35 H 6.804073 8.074005 8.403851 7.536902 6.159278 36 H 2.896342 4.224334 5.272825 5.299061 4.308680 37 H 1.085801 2.132230 3.391867 3.872567 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374975 9.181578 8.802678 7.504164 6.502622 42 H 11.985140 12.999141 12.838762 11.616426 10.476649 43 H 11.062767 12.233729 12.345261 11.285955 10.009268 44 H 7.055650 8.213364 8.499363 7.681067 6.430971 45 H 5.433230 6.516727 6.757389 5.971618 4.769090 46 H 6.426372 7.414149 7.312474 6.171347 4.948068 47 H 6.748677 7.904177 8.086199 7.145870 5.845341 48 H 7.818946 8.922252 8.937589 7.833859 6.555149 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540890 5.468377 6.243709 7.012370 7.069619 33 H 3.049225 3.536764 3.903599 3.879934 3.429584 34 H 3.193188 3.608077 4.994361 5.877529 5.635041 35 H 2.744698 4.028426 4.983853 5.036671 4.080134 36 H 7.272861 8.323972 9.605246 10.001407 9.152305 37 H 8.399286 9.241023 10.605397 11.222110 10.548569 38 H 10.126473 10.747707 12.134483 12.933949 12.432462 39 H 8.167457 8.253605 9.556774 10.669447 10.611019 40 H 5.880240 6.155792 7.512083 8.503989 8.313270 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755222 3.998255 4.933031 4.988322 4.057374 45 H 3.457021 4.466561 5.687771 6.117703 5.426904 46 H 3.345032 3.699399 4.807153 5.519897 5.288808 47 H 4.009821 4.741732 5.673552 6.004696 5.444512 48 H 2.665077 3.190141 3.957827 4.294210 3.913423 31 32 33 34 35 31 C 0.000000 32 H 6.381032 0.000000 33 H 2.976554 4.159460 0.000000 34 H 4.432971 4.948576 4.908094 0.000000 35 H 2.805806 7.122088 4.721729 3.520553 0.000000 36 H 7.787393 8.808929 8.464118 5.305508 5.181944 37 H 9.167442 8.718653 9.401422 5.772966 6.821851 38 H 11.075957 9.482057 11.039974 7.141953 8.947582 39 H 9.444687 7.344121 9.439796 5.012996 8.073744 40 H 7.098991 6.337248 7.454241 2.717656 5.609436 41 H 3.369697 5.124825 4.119818 3.168703 4.516831 42 H 3.389285 7.768585 4.639654 6.931150 6.044700 43 H 2.135996 7.862420 3.943708 6.555867 4.551282 44 H 2.819657 5.163124 2.716291 3.610040 2.566435 45 H 4.109287 4.601287 3.810539 2.499329 3.086845 46 H 4.285910 7.338388 6.181065 2.655119 3.059866 47 H 4.445929 8.557099 6.764343 3.920840 2.516682 48 H 3.106428 7.786298 5.646218 3.740537 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230011 0.000000 38 H 4.671743 2.457999 0.000000 39 H 6.322284 4.957410 4.302217 0.000000 40 H 4.793956 4.298900 4.957603 2.474449 0.000000 41 H 8.255875 8.935592 10.239957 7.431354 5.489284 42 H 11.064837 12.305179 14.009175 11.657743 9.533239 43 H 9.639497 11.171939 13.159761 11.560967 9.223294 44 H 5.875150 7.102753 9.047167 8.177375 5.946728 45 H 4.767831 5.599966 7.373144 6.504750 4.387218 46 H 5.851145 6.849512 8.430814 6.412100 4.095941 47 H 5.432005 6.913031 8.818513 7.582779 5.222890 48 H 6.728768 8.089457 9.905803 8.109369 5.731758 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985981 4.533264 0.000000 45 H 4.535211 7.173269 6.081564 1.773300 0.000000 46 H 3.530642 6.484880 6.125810 4.747113 4.369816 47 H 4.906844 6.927769 6.029778 4.905610 4.841190 48 H 3.533634 5.199914 4.622816 4.430748 4.739115 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372163 0.0717850 0.0647792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7400401947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000005 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1274 221. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1471. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 2 cycles NFock= 2 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 0.000000065 -0.000002331 -0.000000372 2 9 -0.000001096 -0.000000517 0.000000428 3 9 -0.000000014 0.000002841 0.000000426 4 8 0.000000140 0.000000715 -0.000000078 5 7 -0.000001407 0.000000393 0.000001463 6 7 -0.000001348 0.000000543 0.000000084 7 7 -0.000001137 0.000001210 0.000001367 8 7 0.000000406 -0.000000822 -0.000000454 9 7 0.000001832 -0.000000131 -0.000001112 10 6 -0.000002312 0.000002436 0.000001626 11 6 -0.000002491 0.000000886 0.000001440 12 6 -0.000000920 -0.000000006 0.000000591 13 6 -0.000000223 0.000000393 0.000000169 14 6 0.000000253 -0.000000651 -0.000000228 15 6 0.000000969 -0.000000295 -0.000000573 16 6 0.000000577 -0.000001127 -0.000000309 17 6 0.000000468 -0.000002150 -0.000000578 18 6 0.000000539 -0.000001389 -0.000000558 19 6 0.000001668 -0.000000340 -0.000001008 20 6 0.000000880 -0.000001126 -0.000000673 21 6 0.000000907 -0.000001774 -0.000000657 22 6 0.000001245 -0.000001509 -0.000000902 23 6 0.000001382 -0.000000631 -0.000000839 24 6 0.000001404 -0.000000044 -0.000000689 25 6 0.000001276 -0.000000304 -0.000000697 26 6 -0.000000177 0.000000592 0.000000331 27 6 -0.000000172 0.000001553 0.000000337 28 6 -0.000000463 0.000002013 0.000000631 29 6 -0.000000583 0.000001597 0.000000556 30 6 -0.000001024 0.000000808 0.000000641 31 6 -0.000000885 0.000000347 0.000000587 32 1 -0.000001992 0.000001979 0.000001300 33 1 -0.000002222 0.000001017 0.000001068 34 1 0.000000282 0.000000492 -0.000000140 35 1 -0.000000123 -0.000001016 -0.000000090 36 1 0.000000486 -0.000002802 -0.000000695 37 1 0.000000654 -0.000002395 -0.000000734 38 1 0.000001115 -0.000001937 -0.000000950 39 1 0.000001622 0.000000646 -0.000000811 40 1 0.000001188 0.000000177 -0.000000628 41 1 0.000000111 0.000001906 0.000000192 42 1 -0.000000859 0.000002023 0.000000754 43 1 -0.000001333 0.000000465 0.000000758 44 1 -0.000001326 -0.000000592 0.000000677 45 1 -0.000000905 -0.000000424 0.000000420 46 1 0.000001321 0.000000139 -0.000000700 47 1 0.000001307 -0.000000868 -0.000000861 48 1 0.000000914 0.000000010 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002841 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000088 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= -1.00D-11 DEPred=-1.02D-11 R= 9.77D-01 Trust test= 9.77D-01 RLast= 4.10D-05 DXMaxT set to 9.28D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00165 0.00210 0.00334 0.00397 0.00737 Eigenvalues --- 0.00905 0.00963 0.01201 0.01262 0.01627 Eigenvalues --- 0.01633 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02182 0.02207 0.02209 0.02215 0.02231 Eigenvalues --- 0.02237 0.02243 0.02255 0.02263 0.02282 Eigenvalues --- 0.02344 0.02434 0.02495 0.03348 0.03916 Eigenvalues --- 0.04451 0.04660 0.04953 0.05035 0.05366 Eigenvalues --- 0.05561 0.05648 0.05936 0.06600 0.06768 Eigenvalues --- 0.07602 0.08375 0.08871 0.09577 0.12722 Eigenvalues --- 0.15316 0.15702 0.15893 0.15985 0.15992 Eigenvalues --- 0.15996 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16034 0.16189 0.16465 0.16844 Eigenvalues --- 0.19185 0.19522 0.20558 0.22038 0.22255 Eigenvalues --- 0.22622 0.22981 0.23280 0.23455 0.24156 Eigenvalues --- 0.24487 0.24661 0.24864 0.24945 0.24993 Eigenvalues --- 0.25078 0.25251 0.26013 0.26092 0.26557 Eigenvalues --- 0.28191 0.29519 0.29892 0.30008 0.31439 Eigenvalues --- 0.33589 0.33968 0.34226 0.34498 0.34538 Eigenvalues --- 0.34595 0.34762 0.34953 0.35294 0.35394 Eigenvalues --- 0.35414 0.35471 0.35487 0.35519 0.35615 Eigenvalues --- 0.35787 0.36019 0.36397 0.37262 0.38378 Eigenvalues --- 0.38913 0.39676 0.41588 0.41968 0.42275 Eigenvalues --- 0.43096 0.43554 0.45199 0.45350 0.46469 Eigenvalues --- 0.46603 0.46779 0.46949 0.47197 0.47526 Eigenvalues --- 0.47901 0.49457 0.49620 0.50101 0.51058 Eigenvalues --- 0.52113 0.53422 0.53726 0.55375 0.58395 Eigenvalues --- 0.64275 0.67289 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.06834388D-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= 1.65325149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 -0.00000 0.00000 -0.00000 -0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 -0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 -0.00000 0.00000 -0.00000 -0.00000 1.83884 R7 2.56796 -0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 0.00000 0.00000 0.00000 0.00000 2.55217 R9 2.73126 -0.00000 0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 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R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 0.00000 0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 0.00000 0.00000 0.00000 0.00000 1.55910 A2 1.86095 -0.00000 0.00000 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0.02630 -0.00000 0.00000 0.00000 0.00000 0.02630 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D105 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D106 3.10359 -0.00000 0.00000 -0.00000 -0.00000 3.10359 D107 -3.12658 -0.00000 0.00000 -0.00000 -0.00000 -3.12658 D108 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D109 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00972 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D112 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D113 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D116 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.163618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937768 8.032462 6.702987 2 9 0 -2.025754 10.800183 2.879814 3 9 0 2.343452 9.523450 -0.077922 4 8 0 1.114489 8.395785 4.410674 5 7 0 1.137574 11.172847 5.045436 6 7 0 2.196843 10.902021 5.852425 7 7 0 2.707183 12.561560 4.380227 8 7 0 -0.473089 7.344035 6.498477 9 7 0 3.683659 4.168833 12.060727 10 6 0 3.100446 11.764947 5.408865 11 6 0 1.466875 12.152777 4.176364 12 6 0 -0.069194 10.381842 5.128949 13 6 0 -0.038803 9.165501 4.168655 14 6 0 -1.325179 8.302119 4.376560 15 6 0 -1.316783 7.079577 3.458938 16 6 0 -1.448037 7.873000 5.808625 17 6 0 -2.168547 7.340696 8.068530 18 6 0 -0.856971 7.038132 7.786992 19 6 0 2.911948 4.660511 11.333480 20 6 0 0.108249 6.433836 8.706723 21 6 0 -0.194118 6.256954 10.066135 22 6 0 0.718247 5.676793 10.929255 23 6 0 1.969338 5.258366 10.448356 24 6 0 2.284343 5.434433 9.092829 25 6 0 1.362501 6.015030 8.237606 26 6 0 0.053222 9.654164 2.732149 27 6 0 1.166602 9.346419 1.948695 28 6 0 1.258492 9.835052 0.654109 29 6 0 0.275328 10.633148 0.088422 30 6 0 -0.839858 10.947317 0.857885 31 6 0 -0.929453 10.457631 2.150754 32 1 0 4.083632 11.823219 5.855047 33 1 0 0.775951 12.531976 3.434712 34 1 0 1.001290 7.993392 5.289384 35 1 0 -2.191000 8.926130 4.134578 36 1 0 -2.717263 7.181568 8.985566 37 1 0 -1.151590 6.586704 10.457896 38 1 0 0.475622 5.546750 11.978565 39 1 0 3.250946 5.112449 8.720034 40 1 0 1.604661 6.145436 7.188506 41 1 0 1.958665 8.734436 2.361080 42 1 0 0.384727 10.997595 -0.926358 43 1 0 -1.639416 11.568164 0.469937 44 1 0 -0.929107 11.020725 4.913613 45 1 0 -0.145046 10.035574 6.162340 46 1 0 -0.428027 6.473049 3.647655 47 1 0 -2.201805 6.461343 3.626253 48 1 0 -1.306833 7.385080 2.409429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807152 0.000000 3 F 8.723249 5.428464 0.000000 4 O 4.669849 4.240966 4.788474 0.000000 5 N 5.405359 3.851681 5.515746 2.848776 0.000000 6 N 5.943236 5.164990 6.090236 3.087289 1.358906 7 N 7.600882 5.268243 5.407172 4.459964 2.198795 8 N 2.567177 5.239318 7.478756 2.825863 4.400609 9 N 9.352876 12.683114 13.334725 9.109943 10.234894 10 C 7.215693 5.796965 5.975130 4.036293 2.082193 11 C 6.539243 3.963460 5.077470 3.780749 1.350552 12 C 4.028139 3.010274 5.802517 2.421042 1.445320 13 C 4.013803 2.877720 4.882283 1.407522 2.486372 14 C 2.843487 2.995227 5.898553 2.441704 3.841045 15 C 3.749592 3.831571 5.646169 2.923917 5.029484 16 C 1.744881 4.180921 7.193804 2.965486 4.261083 17 C 1.713169 6.237886 9.564896 5.027071 5.895330 18 C 2.548230 6.292812 8.847395 4.138767 5.346981 19 C 8.187227 11.555992 12.417385 8.068975 9.224880 20 C 3.981053 7.587611 9.576630 4.828851 6.076410 21 C 4.689435 8.697070 10.954960 6.186379 7.151700 22 C 6.064401 9.928352 11.772681 7.074024 8.062367 23 C 6.767797 10.195849 11.363690 6.857679 8.053847 24 C 6.303296 9.271989 10.041227 5.662220 7.115185 25 C 4.991733 7.942538 9.078507 4.513858 6.069894 26 C 5.229100 2.378509 3.627499 2.351011 2.972123 27 C 6.416824 3.629263 2.350212 2.639652 3.595343 28 C 7.579370 4.083077 1.345401 4.025420 4.592175 29 C 7.800002 3.621429 2.352921 4.938811 5.060310 30 C 6.860236 2.348658 3.610623 4.790835 4.636452 31 C 5.535124 1.360422 4.068366 3.679150 3.628129 32 H 8.024269 6.871915 6.596763 4.759130 3.123733 33 H 6.687224 3.340146 4.883328 4.263236 2.138326 34 H 4.185209 4.779864 5.740249 0.973070 3.191710 35 H 2.820112 2.261374 6.217975 3.359130 4.117864 36 H 2.445979 7.131114 10.641526 6.089851 6.805490 37 H 4.402271 8.714637 11.482302 6.706473 7.454374 38 H 6.757345 10.800126 12.832063 8.111604 8.953179 39 H 7.134083 9.710925 9.883548 5.823687 7.395771 40 H 4.942697 7.308312 8.047222 3.608419 5.485050 41 H 6.581791 4.517963 2.592169 2.242354 3.718307 42 H 8.833906 4.509583 2.594138 5.982130 6.021613 43 H 7.282707 2.558624 4.510460 5.759982 5.366856 44 H 4.020733 2.321124 6.153609 3.364452 2.076461 45 H 3.479088 3.859621 6.737639 2.709920 2.045967 46 H 4.250368 4.676153 5.555715 2.580401 5.147135 47 H 3.532188 4.406098 6.614891 3.918570 5.946747 48 H 4.638286 3.521511 4.907558 3.299896 5.222149 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495018 6.467123 0.000000 9 N 9.278440 11.418469 7.635383 0.000000 10 C 1.325853 1.359170 5.788080 10.113770 0.000000 11 C 2.215045 1.321752 5.681520 11.437686 2.082793 12 C 2.434938 3.608327 3.356637 10.036679 3.469575 13 C 3.293736 4.372462 2.989049 10.055258 4.260297 14 C 4.619773 5.865390 2.479216 10.060761 5.713404 15 C 5.717117 6.862450 3.165527 10.366659 6.728063 16 C 4.739413 6.425634 1.306225 8.896287 5.999647 17 C 6.053989 8.039511 2.310769 7.761872 7.376320 18 C 5.291310 7.403884 1.378845 6.864037 6.607527 19 C 8.337253 10.526929 6.483596 1.168834 9.252546 20 C 5.698590 7.938642 2.458204 5.400290 6.946212 21 C 6.711832 8.971909 3.740020 4.834853 7.929836 22 C 7.433940 9.708020 4.881677 3.513949 8.556588 23 C 7.281840 9.523826 5.090875 2.593399 8.307315 24 C 6.356288 8.554726 4.240362 3.516851 7.369737 25 C 5.501627 7.716514 2.856609 4.838643 6.639561 26 C 3.986023 4.267625 4.449598 11.414520 4.572285 27 C 4.326708 4.315422 5.234372 11.635986 4.643470 28 C 5.389008 4.839060 6.584844 12.965276 5.452063 29 C 6.081796 5.296440 7.243425 14.026410 6.129386 30 C 5.845428 5.253015 6.703316 13.853293 6.075025 31 C 4.865549 4.756278 5.367070 12.611000 5.344571 32 H 2.099663 2.148221 6.421900 9.862051 1.081262 33 H 3.243612 2.150472 6.153169 12.361434 3.144661 34 H 3.194759 4.960322 2.014290 8.226386 4.318027 35 H 5.109629 6.104825 3.322990 10.952960 6.138574 36 H 6.914245 8.920654 3.353852 7.713947 8.224712 37 H 7.144532 9.355592 4.087898 5.638687 8.389680 38 H 8.316918 10.579328 5.844797 3.492407 9.418951 39 H 6.546256 8.638221 4.876857 3.498268 7.432511 40 H 4.976032 7.090038 2.495962 5.654001 6.081398 41 H 4.116387 4.391368 4.996468 10.858336 4.447095 42 H 7.017464 5.999970 8.319407 15.039259 6.935345 43 H 6.643177 5.930441 7.452978 14.745563 6.848214 44 H 3.266040 3.985132 4.029615 10.922786 4.127522 45 H 2.516192 4.206156 2.732212 9.157979 3.753888 46 H 5.600602 6.887392 2.981247 9.643399 6.599709 47 H 6.635026 7.866339 3.466594 10.537298 7.708423 48 H 6.041427 6.840491 4.173384 11.331232 6.899563 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345287 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831022 3.905173 2.547157 1.528630 0.000000 16 C 5.429317 2.942356 2.519127 1.500015 2.483501 17 C 7.177839 4.721969 4.803618 3.907204 4.694893 18 C 6.678060 4.343522 4.276384 3.667141 4.352609 19 C 10.461673 8.950812 8.963067 8.922627 9.259722 20 C 7.421342 5.330920 5.298838 4.929047 5.476034 21 C 8.497589 6.434758 6.577540 6.150874 6.752195 22 C 9.386179 7.510066 7.645255 7.348859 7.868595 23 C 9.333985 7.661704 7.663745 7.548839 7.935198 24 C 8.365168 6.762273 6.600406 6.595109 6.885880 25 C 7.360470 5.548202 5.333431 5.230877 5.580994 26 C 3.213603 2.507818 1.520134 2.536159 3.005600 27 C 3.595597 3.565573 2.532579 3.632364 3.686001 28 C 4.221558 4.699566 3.805694 4.783501 4.700186 29 C 4.521098 5.058534 4.347524 5.136482 5.150054 30 C 4.217399 4.376720 3.844185 4.428735 4.685333 31 C 3.566371 3.100876 2.556321 3.123627 3.643160 32 H 3.126340 4.455417 5.186700 6.621125 7.576804 33 H 1.082227 2.864923 3.540572 4.815965 5.840272 34 H 4.330828 2.622283 1.926568 2.518137 3.091772 35 H 4.877812 2.758611 2.165736 1.094346 2.151861 36 H 8.083833 5.668115 5.857710 4.943326 5.702225 37 H 8.791767 6.631164 6.887891 6.321030 7.018235 38 H 10.271150 8.401915 8.622917 8.284046 8.840041 39 H 8.567034 7.189278 6.925657 7.069701 7.239674 40 H 6.721617 4.999070 4.576163 4.598073 4.828782 41 H 3.901560 3.806212 2.728190 3.877201 3.830458 42 H 5.342590 6.103437 5.430940 6.189533 6.121831 43 H 4.871182 5.057603 4.692043 5.101716 5.402373 44 H 2.750601 1.092699 2.188484 2.799307 4.218889 45 H 3.320383 1.092499 2.177865 2.754376 4.173640 46 H 6.010782 4.195433 2.769879 2.163719 1.092418 47 H 6.793692 4.709187 3.505031 2.172531 1.092461 48 H 5.791930 4.231799 2.805829 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723379 3.010530 2.498821 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451234 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858889 6.226182 5.763983 10.348515 6.787420 27 C 4.889413 7.252484 6.596116 10.633821 7.434662 28 C 6.143613 8.540494 7.948331 11.981600 8.816797 29 C 6.580967 8.971894 8.571711 13.002903 9.588392 30 C 5.859278 8.171079 7.955787 12.780378 9.103553 31 C 4.508799 6.802257 6.592829 11.518915 7.761989 32 H 6.797480 8.005139 7.144160 9.093429 7.278817 33 H 5.682222 7.555907 7.196603 11.353985 8.088711 34 H 2.506652 4.265856 3.256332 7.161690 3.861080 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490268 1.080448 2.217620 6.599730 2.936047 37 H 4.833028 2.704029 2.724759 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671561 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054649 2.686023 4.592908 2.151140 41 H 4.922728 7.179928 6.343955 9.899978 6.998856 42 H 7.647360 10.039927 9.650991 14.030292 10.663048 43 H 6.495572 8.711491 8.641337 13.654565 9.862064 44 H 3.313383 5.003231 4.911472 9.819404 6.041800 45 H 2.549436 3.871754 3.482956 8.060843 4.417076 46 H 2.769490 4.829736 4.199693 8.573950 5.087563 47 H 2.706232 4.528597 4.410558 9.423100 5.581065 48 H 3.436938 5.724504 5.407489 10.240121 6.524051 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086380 9.135331 9.084844 7.952501 6.728117 27 C 8.791427 9.711727 9.465770 8.221413 7.119476 28 C 10.173450 11.097819 10.834142 9.572346 8.491926 29 C 10.905329 11.928340 11.793481 10.589718 9.429643 30 C 10.354147 11.473387 11.499256 10.390709 9.145388 31 C 8.991087 10.130814 10.212029 9.151688 7.876517 32 H 8.186312 8.651702 8.286497 7.384934 6.842236 33 H 9.181105 10.157019 10.174516 9.201339 8.116798 34 H 5.221260 6.103678 5.918824 4.760324 3.568810 35 H 6.804073 8.074004 8.403851 7.536903 6.159279 36 H 2.896342 4.224334 5.272825 5.299061 4.308680 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407574 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374978 9.181581 8.802682 7.504167 6.502625 42 H 11.985142 12.999143 12.838764 11.616429 10.476652 43 H 11.062768 12.233730 12.345263 11.285956 10.009270 44 H 7.055650 8.213363 8.499361 7.681065 6.430970 45 H 5.433229 6.516726 6.757386 5.971615 4.769088 46 H 6.426375 7.414153 7.312479 6.171353 4.948073 47 H 6.748679 7.904180 8.086203 7.145875 5.845345 48 H 7.818948 8.922255 8.937593 7.833863 6.555153 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385400 32 H 5.540893 5.468381 6.243715 7.012375 7.069624 33 H 3.049219 3.536754 3.903588 3.879926 3.429580 34 H 3.193187 3.608077 4.994361 5.877528 5.635041 35 H 2.744699 4.028426 4.983854 5.036672 4.080135 36 H 7.272863 8.323974 9.605248 10.001409 9.152307 37 H 8.399288 9.241025 10.605399 11.222112 10.548570 38 H 10.126474 10.747709 12.134485 12.933950 12.432463 39 H 8.167458 8.253607 9.556777 10.669449 10.611020 40 H 5.880242 6.155795 7.512086 8.503992 8.313272 41 H 2.148093 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755221 3.998254 4.933030 4.988321 4.057374 45 H 3.457021 4.466561 5.687771 6.117703 5.426904 46 H 3.345032 3.699400 4.807153 5.519898 5.288809 47 H 4.009821 4.741733 5.673553 6.004697 5.444513 48 H 2.665077 3.190142 3.957828 4.294211 3.913424 31 32 33 34 35 31 C 0.000000 32 H 6.381036 0.000000 33 H 2.976551 4.159460 0.000000 34 H 4.432971 4.948573 4.908088 0.000000 35 H 2.805807 7.122088 4.721730 3.520553 0.000000 36 H 7.787394 8.808929 8.464124 5.305511 5.181944 37 H 9.167443 8.718650 9.401425 5.772969 6.821850 38 H 11.075958 9.482050 11.039973 7.141955 8.947582 39 H 9.444688 7.344110 9.439789 5.012998 8.073745 40 H 7.098993 6.337241 7.454235 2.717657 5.609437 41 H 3.369697 5.124829 4.119807 3.168703 4.516831 42 H 3.389285 7.768591 4.639646 6.931150 6.044701 43 H 2.135996 7.862426 3.943707 6.555867 4.551283 44 H 2.819657 5.163123 2.716294 3.610038 2.566437 45 H 4.109288 4.601285 3.810540 2.499329 3.086845 46 H 4.285911 7.338389 6.181060 2.655120 3.059865 47 H 4.445930 8.557099 6.764340 3.920841 2.516681 48 H 3.106428 7.786300 5.646214 3.740537 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230011 0.000000 38 H 4.671743 2.457999 0.000000 39 H 6.322284 4.957410 4.302217 0.000000 40 H 4.793956 4.298900 4.957602 2.474449 0.000000 41 H 8.255877 8.935595 10.239960 7.431357 5.489287 42 H 11.064839 12.305181 14.009176 11.657746 9.533242 43 H 9.639498 11.171940 13.159762 11.560969 9.223296 44 H 5.875154 7.102754 9.047166 8.177372 5.946726 45 H 4.767835 5.599967 7.373143 6.504746 4.387216 46 H 5.851145 6.849514 8.430817 6.412106 4.095946 47 H 5.432004 6.913032 8.818516 7.582785 5.222895 48 H 6.728768 8.089458 9.905806 8.109374 5.731762 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524351 0.000000 44 H 4.481268 5.985980 4.533265 0.000000 45 H 4.535211 7.173269 6.081565 1.773300 0.000000 46 H 3.530643 6.484881 6.125810 4.747114 4.369817 47 H 4.906844 6.927770 6.029778 4.905611 4.841190 48 H 3.533635 5.199915 4.622816 4.430748 4.739115 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372163 0.0717850 0.0647792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7399500651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000004 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2186 2128. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 619. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000002129 -0.000000424 2 9 -0.000000990 -0.000000538 0.000000487 3 9 -0.000000027 0.000002833 0.000000450 4 8 0.000000192 0.000000658 0.000000058 5 7 -0.000001144 0.000000837 0.000000100 6 7 -0.000001523 0.000001362 0.000001997 7 7 -0.000003009 0.000001980 0.000001604 8 7 0.000000532 -0.000000661 -0.000000492 9 7 0.000001904 -0.000000178 -0.000001051 10 6 -0.000001373 0.000000787 0.000000618 11 6 -0.000001942 0.000001215 0.000001178 12 6 -0.000001093 -0.000000387 0.000000448 13 6 -0.000000430 0.000000202 0.000000204 14 6 0.000000200 -0.000000625 -0.000000182 15 6 0.000000977 -0.000000292 -0.000000546 16 6 0.000000454 -0.000001207 -0.000000433 17 6 0.000000417 -0.000002242 -0.000000644 18 6 0.000000774 -0.000001455 -0.000000484 19 6 0.000001764 -0.000000412 -0.000000894 20 6 0.000000921 -0.000001132 -0.000000677 21 6 0.000000873 -0.000001711 -0.000000872 22 6 0.000001033 -0.000001434 -0.000000856 23 6 0.000001418 -0.000000629 -0.000000903 24 6 0.000001397 0.000000013 -0.000000902 25 6 0.000001105 -0.000000239 -0.000000663 26 6 -0.000000506 0.000000720 0.000000322 27 6 -0.000000099 0.000001526 0.000000316 28 6 -0.000000473 0.000002101 0.000000466 29 6 -0.000000748 0.000001650 0.000000688 30 6 -0.000000914 0.000000705 0.000000733 31 6 -0.000000878 0.000000368 0.000000352 32 1 -0.000001775 0.000001989 0.000001421 33 1 -0.000001870 0.000000776 0.000001501 34 1 0.000000338 0.000000428 -0.000000106 35 1 -0.000000100 -0.000001021 -0.000000075 36 1 0.000000426 -0.000002829 -0.000000630 37 1 0.000000657 -0.000002404 -0.000000709 38 1 0.000001112 -0.000001955 -0.000000855 39 1 0.000001682 0.000000616 -0.000000814 40 1 0.000001203 0.000000173 -0.000000621 41 1 0.000000178 0.000001858 0.000000227 42 1 -0.000000851 0.000001993 0.000000818 43 1 -0.000001251 0.000000401 0.000000799 44 1 -0.000001351 -0.000000517 0.000000649 45 1 -0.000000921 -0.000000479 0.000000484 46 1 0.000001311 0.000000127 -0.000000710 47 1 0.000001335 -0.000000857 -0.000000869 48 1 0.000000917 0.000000013 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003009 RMS 0.000001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000088 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= 1.23D-11 DEPred=-1.16D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00206 0.00333 0.00402 0.00722 Eigenvalues --- 0.00893 0.00962 0.01202 0.01264 0.01627 Eigenvalues --- 0.01632 0.01805 0.01883 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02181 0.02208 0.02210 0.02216 0.02231 Eigenvalues --- 0.02237 0.02254 0.02259 0.02271 0.02318 Eigenvalues --- 0.02349 0.02443 0.02560 0.03346 0.04010 Eigenvalues --- 0.04456 0.04677 0.04973 0.05034 0.05354 Eigenvalues --- 0.05558 0.05648 0.05936 0.06596 0.06770 Eigenvalues --- 0.07603 0.08378 0.08850 0.09583 0.12724 Eigenvalues --- 0.15323 0.15687 0.15888 0.15983 0.15993 Eigenvalues --- 0.15997 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16023 0.16038 0.16184 0.16459 0.16866 Eigenvalues --- 0.19181 0.19477 0.20571 0.22038 0.22251 Eigenvalues --- 0.22696 0.22970 0.23253 0.23453 0.24182 Eigenvalues --- 0.24459 0.24651 0.24855 0.24953 0.24994 Eigenvalues --- 0.25087 0.25251 0.26030 0.26093 0.26554 Eigenvalues --- 0.28067 0.29530 0.29895 0.30006 0.31473 Eigenvalues --- 0.33600 0.34082 0.34240 0.34497 0.34545 Eigenvalues --- 0.34597 0.34784 0.34956 0.35298 0.35394 Eigenvalues --- 0.35411 0.35473 0.35485 0.35520 0.35620 Eigenvalues --- 0.35758 0.36016 0.36440 0.37262 0.38387 Eigenvalues --- 0.38871 0.39564 0.41572 0.42056 0.42272 Eigenvalues --- 0.43009 0.43560 0.45201 0.45358 0.46469 Eigenvalues --- 0.46636 0.46831 0.46970 0.47216 0.47558 Eigenvalues --- 0.47917 0.49448 0.49672 0.50317 0.51210 Eigenvalues --- 0.52075 0.53366 0.53766 0.55317 0.58351 Eigenvalues --- 0.64206 0.67090 1.22751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.29234874D-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= 1.65797481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 -0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 0.00000 0.00000 0.00000 0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 0.00000 0.00000 0.00000 0.00000 2.92912 R19 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 -0.00000 0.00000 -0.00000 -0.00000 2.95391 R22 2.87264 0.00000 0.00000 0.00000 0.00000 2.87264 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 -0.00000 0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 0.00000 0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 -0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A4 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 -0.00000 0.00000 -0.00000 -0.00000 2.26252 A6 1.77508 -0.00000 0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A11 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A12 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14071 0.00000 0.00000 0.00000 0.00000 2.14071 A14 2.20983 -0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.90254 -0.00000 0.00000 -0.00000 -0.00000 1.90254 A17 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A18 1.93067 -0.00000 0.00000 -0.00000 -0.00000 1.93067 A19 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A20 1.89345 0.00000 0.00000 -0.00000 -0.00000 1.89345 A21 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A22 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A23 1.86364 0.00000 0.00000 0.00000 0.00000 1.86364 A24 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A25 1.91174 -0.00000 0.00000 0.00000 0.00000 1.91175 A26 1.93164 0.00000 0.00000 -0.00000 -0.00000 1.93164 A27 1.93625 0.00000 0.00000 -0.00000 -0.00000 1.93625 A28 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A29 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.92277 0.00000 0.00000 0.00000 0.00000 1.92277 A31 1.90461 -0.00000 0.00000 0.00000 0.00000 1.90461 A32 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A33 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.93500 0.00000 0.00000 -0.00000 -0.00000 1.93500 A35 1.93144 0.00000 0.00000 -0.00000 -0.00000 1.93144 A36 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A37 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A38 1.88870 -0.00000 0.00000 -0.00000 -0.00000 1.88870 A39 1.98619 0.00000 0.00000 0.00000 0.00000 1.98619 A40 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A41 2.16388 -0.00000 0.00000 -0.00000 -0.00000 2.16388 A42 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A43 2.10362 -0.00000 0.00000 -0.00000 -0.00000 2.10362 A44 2.24688 -0.00000 0.00000 0.00000 0.00000 2.24688 A45 1.99111 -0.00000 0.00000 -0.00000 -0.00000 1.99111 A46 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 A51 2.11174 0.00000 0.00000 -0.00000 -0.00000 2.11174 A52 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A53 2.07578 -0.00000 0.00000 -0.00000 -0.00000 2.07578 A54 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A55 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A56 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A57 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A58 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A59 2.08707 -0.00000 0.00000 -0.00000 -0.00000 2.08707 A60 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A61 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A62 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A63 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A64 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A65 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A66 2.10348 -0.00000 0.00000 -0.00000 -0.00000 2.10348 A67 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A68 2.04271 -0.00000 0.00000 0.00000 0.00000 2.04271 A69 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A70 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A71 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A72 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A73 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A74 2.13713 0.00000 0.00000 -0.00000 -0.00000 2.13713 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A78 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A79 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A80 2.08138 -0.00000 0.00000 -0.00000 -0.00000 2.08138 A81 2.08167 -0.00000 0.00000 -0.00000 -0.00000 2.08167 A82 2.05243 0.00000 0.00000 -0.00000 -0.00000 2.05243 A83 2.14899 0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14315 0.00000 0.00000 -0.00000 -0.00000 3.14315 D1 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D2 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D3 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D4 -3.12017 0.00000 0.00000 0.00000 0.00000 -3.12017 D5 1.19114 -0.00000 0.00000 0.00000 0.00000 1.19114 D6 -0.91959 -0.00000 0.00000 0.00000 0.00000 -0.91959 D7 -3.02092 0.00000 0.00000 0.00000 0.00000 -3.02092 D8 0.00974 -0.00000 0.00000 -0.00001 -0.00001 0.00972 D9 3.07040 -0.00000 0.00000 -0.00001 -0.00001 3.07039 D10 -0.01210 0.00000 0.00000 0.00001 0.00001 -0.01209 D11 3.14008 0.00000 0.00000 0.00001 0.00001 3.14009 D12 -3.06312 0.00000 0.00000 0.00000 0.00000 -3.06312 D13 0.08906 0.00000 0.00000 -0.00000 -0.00000 0.08906 D14 -1.57678 -0.00000 0.00000 -0.00000 -0.00000 -1.57678 D15 2.56216 -0.00000 0.00000 -0.00000 -0.00000 2.56216 D16 0.52141 -0.00000 0.00000 -0.00000 -0.00000 0.52141 D17 1.46582 0.00000 0.00000 0.00000 0.00000 1.46582 D18 -0.67843 0.00000 0.00000 0.00000 0.00000 -0.67843 D19 -2.71918 0.00000 0.00000 0.00000 0.00000 -2.71918 D20 -0.00472 0.00000 0.00000 0.00002 0.00002 -0.00471 D21 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D22 -0.00215 -0.00000 0.00000 -0.00001 -0.00001 -0.00216 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D25 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D26 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D27 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13804 D28 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D29 3.13974 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.529590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937765 8.032472 6.702991 2 9 0 -2.025754 10.800182 2.879810 3 9 0 2.343456 9.523447 -0.077920 4 8 0 1.114488 8.395786 4.410677 5 7 0 1.137571 11.172850 5.045437 6 7 0 2.196838 10.902030 5.852429 7 7 0 2.707176 12.561566 4.380228 8 7 0 -0.473089 7.344036 6.498477 9 7 0 3.683657 4.168823 12.060722 10 6 0 3.100444 11.764949 5.408861 11 6 0 1.466868 12.152784 4.176367 12 6 0 -0.069196 10.381843 5.128949 13 6 0 -0.038804 9.165501 4.168655 14 6 0 -1.325179 8.302118 4.376561 15 6 0 -1.316781 7.079575 3.458940 16 6 0 -1.448036 7.873002 5.808626 17 6 0 -2.168544 7.340704 8.068532 18 6 0 -0.856969 7.038136 7.786993 19 6 0 2.911946 4.660503 11.333476 20 6 0 0.108250 6.433837 8.706723 21 6 0 -0.194116 6.256956 10.066135 22 6 0 0.718248 5.676791 10.929253 23 6 0 1.969337 5.258361 10.448353 24 6 0 2.284342 5.434429 9.092826 25 6 0 1.362500 6.015028 8.237604 26 6 0 0.053222 9.654162 2.732149 27 6 0 1.166603 9.346417 1.948696 28 6 0 1.258495 9.835049 0.654110 29 6 0 0.275331 10.633144 0.088421 30 6 0 -0.839856 10.947314 0.857883 31 6 0 -0.929452 10.457629 2.150753 32 1 0 4.083630 11.823221 5.855042 33 1 0 0.775943 12.531983 3.434717 34 1 0 1.001287 7.993392 5.289386 35 1 0 -2.191001 8.926129 4.134576 36 1 0 -2.717259 7.181578 8.985570 37 1 0 -1.151587 6.586707 10.457896 38 1 0 0.475623 5.546749 11.978564 39 1 0 3.250944 5.112442 8.720030 40 1 0 1.604659 6.145434 7.188504 41 1 0 1.958666 8.734434 2.361083 42 1 0 0.384731 10.997590 -0.926359 43 1 0 -1.639414 11.568160 0.469934 44 1 0 -0.929110 11.020725 4.913613 45 1 0 -0.145048 10.035575 6.162340 46 1 0 -0.428024 6.473048 3.647659 47 1 0 -2.201803 6.461341 3.626254 48 1 0 -1.306830 7.385077 2.409430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807150 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669846 4.240966 4.788474 0.000000 5 N 5.405352 3.851681 5.515748 2.848778 0.000000 6 N 5.943229 5.164990 6.090240 3.087294 1.358907 7 N 7.600874 5.268240 5.407176 4.459967 2.198794 8 N 2.567177 5.239319 7.478753 2.825861 4.400610 9 N 9.352876 12.683116 13.334720 9.109941 10.234900 10 C 7.215686 5.796963 5.975126 4.036291 2.082193 11 C 6.539235 3.963458 5.077478 3.780755 1.350552 12 C 4.028132 3.010274 5.802518 2.421042 1.445321 13 C 4.013799 2.877721 4.882283 1.407522 2.486374 14 C 2.843487 2.995228 5.898552 2.441703 3.841046 15 C 3.749596 3.831573 5.646168 2.923916 5.029485 16 C 1.744881 4.180921 7.193803 2.965484 4.261082 17 C 1.713169 6.237886 9.564894 5.027067 5.895324 18 C 2.548230 6.292813 8.847392 4.138764 5.346979 19 C 8.187227 11.555994 12.417381 8.068974 9.224885 20 C 3.981053 7.587612 9.576627 4.828848 6.076410 21 C 4.689435 8.697072 10.954957 6.186376 7.151700 22 C 6.064401 9.928354 11.772677 7.074021 8.062369 23 C 6.767797 10.195851 11.363686 6.857677 8.053851 24 C 6.303296 9.271990 10.041222 5.662218 7.115190 25 C 4.991733 7.942539 9.078503 4.513856 6.069897 26 C 5.229098 2.378509 3.627499 2.351011 2.972125 27 C 6.416822 3.629263 2.350212 2.639652 3.595345 28 C 7.579369 4.083077 1.345401 4.025420 4.592176 29 C 7.800001 3.621429 2.352921 4.938810 5.060311 30 C 6.860234 2.348658 3.610623 4.790835 4.636453 31 C 5.535122 1.360422 4.068366 3.679150 3.628129 32 H 8.024262 6.871913 6.596757 4.759128 3.123733 33 H 6.687215 3.340144 4.883340 4.263242 2.138325 34 H 4.185205 4.779865 5.740249 0.973070 3.191714 35 H 2.820112 2.261376 6.217975 3.359130 4.117865 36 H 2.445979 7.131113 10.641524 6.089847 6.805484 37 H 4.402270 8.714639 11.482299 6.706469 7.454373 38 H 6.757345 10.800128 12.832059 8.111602 8.953181 39 H 7.134083 9.710927 9.883543 5.823686 7.395778 40 H 4.942697 7.308312 8.047217 3.608418 5.485055 41 H 6.581789 4.517964 2.592169 2.242354 3.718309 42 H 8.833905 4.509582 2.594138 5.982130 6.021614 43 H 7.282706 2.558624 4.510460 5.759982 5.366856 44 H 4.020724 2.321125 6.153611 3.364452 2.076461 45 H 3.479079 3.859622 6.737639 2.709920 2.045967 46 H 4.250371 4.676154 5.555715 2.580400 5.147136 47 H 3.532194 4.406100 6.614890 3.918569 5.946748 48 H 4.638290 3.521513 4.907557 3.299895 5.222150 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495020 6.467124 0.000000 9 N 9.278448 11.418478 7.635383 0.000000 10 C 1.325853 1.359171 5.788080 10.113778 0.000000 11 C 2.215046 1.321751 5.681522 11.437694 2.082793 12 C 2.434939 3.608326 3.356637 10.036683 3.469575 13 C 3.293740 4.372463 2.989048 10.055258 4.260295 14 C 4.619776 5.865390 2.479215 10.060761 5.713403 15 C 5.717121 6.862451 3.165524 10.366654 6.728060 16 C 4.739413 6.425632 1.306225 8.896287 5.999645 17 C 6.053984 8.039505 2.310769 7.761872 7.376316 18 C 5.291309 7.403882 1.378845 6.864037 6.607525 19 C 8.337260 10.526936 6.483597 1.168834 9.252553 20 C 5.698591 7.938642 2.458204 5.400290 6.946213 21 C 6.711832 8.971909 3.740020 4.834853 7.929837 22 C 7.433942 9.708022 4.881677 3.513950 8.556591 23 C 7.281845 9.523831 5.090875 2.593399 8.307320 24 C 6.356295 8.554733 4.240362 3.516852 7.369742 25 C 5.501633 7.716519 2.856609 4.838643 6.639565 26 C 3.986027 4.267626 4.449597 11.414520 4.572282 27 C 4.326713 4.315426 5.234370 11.635983 4.643466 28 C 5.389012 4.839063 6.584842 12.965273 5.452059 29 C 6.081799 5.296441 7.243423 14.026408 6.129382 30 C 5.845430 5.253015 6.703315 13.853292 6.075022 31 C 4.865551 4.756278 5.367069 12.611001 5.344569 32 H 2.099663 2.148221 6.421899 9.862061 1.081262 33 H 3.243613 2.150471 6.153170 12.361440 3.144661 34 H 3.194767 4.960327 2.014286 8.226386 4.318029 35 H 5.109631 6.104825 3.322990 10.952960 6.138574 36 H 6.914238 8.920647 3.353852 7.713947 8.224707 37 H 7.144529 9.355589 4.087898 5.638688 8.389679 38 H 8.316919 10.579329 5.844797 3.492408 9.418954 39 H 6.546266 8.638230 4.876856 3.498268 7.432519 40 H 4.976040 7.090043 2.495961 5.654001 6.081402 41 H 4.116393 4.391372 4.996465 10.858333 4.447091 42 H 7.017466 5.999970 8.319405 15.039257 6.935341 43 H 6.643178 5.930439 7.452978 14.745564 6.848210 44 H 3.266040 3.985131 4.029614 10.922790 4.127523 45 H 2.516192 4.206155 2.732212 9.157984 3.753889 46 H 5.600606 6.887393 2.981244 9.643392 6.599707 47 H 6.635029 7.866340 3.466593 10.537292 7.708421 48 H 6.041431 6.840492 4.173381 11.331226 6.899560 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345291 1.550024 0.000000 14 C 4.760592 2.543391 1.563143 0.000000 15 C 5.831025 3.905173 2.547157 1.528630 0.000000 16 C 5.429316 2.942354 2.519125 1.500015 2.483501 17 C 7.177833 4.721964 4.803615 3.907203 4.694894 18 C 6.678059 4.343520 4.276382 3.667141 4.352607 19 C 10.461679 8.950815 8.963068 8.922626 9.259717 20 C 7.421342 5.330920 5.298836 4.929046 5.476031 21 C 8.497589 6.434758 6.577539 6.150873 6.752193 22 C 9.386181 7.510067 7.645254 7.348858 7.868591 23 C 9.333989 7.661707 7.663744 7.548838 7.935194 24 C 8.365174 6.762276 6.600406 6.595108 6.885875 25 C 7.360475 5.548204 5.333430 5.230876 5.580990 26 C 3.213607 2.507818 1.520134 2.536158 3.005600 27 C 3.595605 3.565573 2.532579 3.632363 3.686001 28 C 4.221565 4.699566 3.805694 4.783501 4.700186 29 C 4.521102 5.058534 4.347524 5.136482 5.150055 30 C 4.217401 4.376720 3.844185 4.428735 4.685334 31 C 3.566373 3.100877 2.556321 3.123627 3.643161 32 H 3.126340 4.455417 5.186698 6.621124 7.576801 33 H 1.082226 2.864923 3.540576 4.815967 5.840277 34 H 4.330834 2.622284 1.926569 2.518136 3.091769 35 H 4.877813 2.758612 2.165736 1.094346 2.151861 36 H 8.083826 5.668109 5.857707 4.943325 5.702226 37 H 8.791765 6.631162 6.887889 6.321030 7.018234 38 H 10.271152 8.401916 8.622916 8.284046 8.840038 39 H 8.567043 7.189282 6.925658 7.069700 7.239668 40 H 6.721623 4.999072 4.576162 4.598072 4.828777 41 H 3.901568 3.806213 2.728190 3.877200 3.830457 42 H 5.342594 6.103437 5.430940 6.189533 6.121832 43 H 4.871183 5.057604 4.692043 5.101716 5.402374 44 H 2.750600 1.092699 2.188484 2.799306 4.218889 45 H 3.320382 1.092499 2.177865 2.754377 4.173640 46 H 6.010786 4.195432 2.769879 2.163719 1.092418 47 H 6.793695 4.709187 3.505031 2.172531 1.092461 48 H 5.791934 4.231800 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723378 3.010530 2.498820 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207855 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226180 5.763982 10.348514 6.787418 27 C 4.889412 7.252481 6.596114 10.633819 7.434659 28 C 6.143612 8.540492 7.948328 11.981597 8.816795 29 C 6.580966 8.971893 8.571709 13.002901 9.588390 30 C 5.859277 8.171078 7.955786 12.780378 9.103552 31 C 4.508798 6.802256 6.592829 11.518915 7.761989 32 H 6.797479 8.005135 7.144158 9.093437 7.278818 33 H 5.682221 7.555900 7.196601 11.353990 8.088711 34 H 2.506649 4.265851 3.256328 7.161689 3.861077 35 H 2.112703 4.241472 4.322534 9.801009 5.692328 36 H 3.490268 1.080448 2.217620 6.599730 2.936047 37 H 4.833028 2.704029 2.724759 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054649 2.686023 4.592908 2.151140 41 H 4.922726 7.179925 6.343952 9.899974 6.998852 42 H 7.647359 10.039925 9.650989 14.030290 10.663046 43 H 6.495572 8.711491 8.641336 13.654565 9.862064 44 H 3.313380 5.003226 4.911469 9.819408 6.041799 45 H 2.549434 3.871748 3.482954 8.060847 4.417076 46 H 2.769489 4.829736 4.199691 8.573943 5.087559 47 H 2.706232 4.528600 4.410557 9.423094 5.581062 48 H 3.436938 5.724505 5.407488 10.240115 6.524048 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086379 9.135330 9.084843 7.952500 6.728116 27 C 8.791424 9.711724 9.465768 8.221410 7.119473 28 C 10.173447 11.097817 10.834139 9.572343 8.491923 29 C 10.905327 11.928338 11.793479 10.589715 9.429640 30 C 10.354146 11.473387 11.499255 10.390708 9.145387 31 C 8.991087 10.130814 10.212029 9.151688 7.876516 32 H 8.186313 8.651706 8.286503 7.384941 6.842240 33 H 9.181105 10.157020 10.174520 9.201345 8.116802 34 H 5.221257 6.103675 5.918822 4.760323 3.568808 35 H 6.804073 8.074005 8.403851 7.536903 6.159279 36 H 2.896342 4.224333 5.272825 5.299061 4.308680 37 H 1.085801 2.132230 3.391867 3.872567 3.402521 38 H 2.147168 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374974 9.181577 8.802678 7.504163 6.502621 42 H 11.985140 12.999141 12.838762 11.616426 10.476649 43 H 11.062769 12.233731 12.345263 11.285956 10.009269 44 H 7.055649 8.213363 8.499363 7.681067 6.430971 45 H 5.433229 6.516727 6.757389 5.971619 4.769090 46 H 6.426370 7.414147 7.312472 6.171346 4.948066 47 H 6.748676 7.904176 8.086198 7.145869 5.845340 48 H 7.818946 8.922251 8.937588 7.833858 6.555148 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540890 5.468377 6.243709 7.012370 7.069620 33 H 3.049226 3.536765 3.903599 3.879935 3.429586 34 H 3.193187 3.608076 4.994360 5.877528 5.635041 35 H 2.744699 4.028426 4.983854 5.036672 4.080135 36 H 7.272861 8.323972 9.605245 10.001408 9.152306 37 H 8.399286 9.241022 10.605397 11.222110 10.548570 38 H 10.126473 10.747706 12.134482 12.933949 12.432463 39 H 8.167458 8.253605 9.556774 10.669447 10.611019 40 H 5.880241 6.155792 7.512083 8.503989 8.313271 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755223 3.998256 4.933032 4.988323 4.057376 45 H 3.457021 4.466561 5.687771 6.117704 5.426905 46 H 3.345032 3.699400 4.807154 5.519898 5.288810 47 H 4.009821 4.741732 5.673553 6.004698 5.444514 48 H 2.665077 3.190141 3.957828 4.294212 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381034 0.000000 33 H 2.976556 4.159460 0.000000 34 H 4.432972 4.948575 4.908094 0.000000 35 H 2.805807 7.122088 4.721732 3.520552 0.000000 36 H 7.787393 8.808924 8.464116 5.305507 5.181944 37 H 9.167443 8.718650 9.401422 5.772966 6.821851 38 H 11.075959 9.482054 11.039974 7.141953 8.947583 39 H 9.444688 7.344119 9.439796 5.012998 8.073745 40 H 7.098992 6.337245 7.454240 2.717656 5.609436 41 H 3.369697 5.124824 4.119818 3.168702 4.516831 42 H 3.389285 7.768585 4.639655 6.931150 6.044701 43 H 2.135996 7.862422 3.943710 6.555867 4.551284 44 H 2.819659 5.163124 2.716292 3.610039 2.566437 45 H 4.109289 4.601286 3.810539 2.499329 3.086846 46 H 4.285912 7.338386 6.181066 2.655116 3.059866 47 H 4.445930 8.557097 6.764344 3.920838 2.516681 48 H 3.106429 7.786297 5.646220 3.740534 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230010 0.000000 38 H 4.671742 2.457999 0.000000 39 H 6.322284 4.957410 4.302217 0.000000 40 H 4.793956 4.298900 4.957603 2.474449 0.000000 41 H 8.255874 8.935591 10.239956 7.431353 5.489284 42 H 11.064837 12.305179 14.009175 11.657743 9.533239 43 H 9.639498 11.171940 13.159763 11.560968 9.223294 44 H 5.875147 7.102752 9.047167 8.177375 5.946728 45 H 4.767829 5.599965 7.373144 6.504750 4.387218 46 H 5.851145 6.849511 8.430812 6.412098 4.095939 47 H 5.432007 6.913031 8.818513 7.582778 5.222889 48 H 6.728769 8.089456 9.905802 8.109367 5.731757 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985982 4.533266 0.000000 45 H 4.535211 7.173270 6.081566 1.773300 0.000000 46 H 3.530642 6.484882 6.125811 4.747113 4.369816 47 H 4.906843 6.927770 6.029780 4.905611 4.841190 48 H 3.533633 5.199915 4.622818 4.430749 4.739115 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372163 0.0717850 0.0647792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7399969234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000005 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1274 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3372 2902. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000002271 -0.000000552 2 9 -0.000001039 -0.000000581 0.000000527 3 9 -0.000000033 0.000002835 0.000000451 4 8 0.000000267 0.000000722 -0.000000020 5 7 -0.000002116 0.000001481 0.000000847 6 7 -0.000000748 -0.000000260 0.000000384 7 7 -0.000002503 0.000001286 0.000001127 8 7 0.000000193 -0.000000762 -0.000000528 9 7 0.000001934 -0.000000206 -0.000001015 10 6 -0.000002043 0.000002573 0.000001815 11 6 -0.000001372 0.000000751 0.000001149 12 6 -0.000001209 -0.000000222 0.000000690 13 6 -0.000000254 0.000000270 0.000000182 14 6 0.000000195 -0.000000562 -0.000000066 15 6 0.000000987 -0.000000288 -0.000000541 16 6 0.000000606 -0.000001178 -0.000000317 17 6 0.000000428 -0.000002181 -0.000000509 18 6 0.000000880 -0.000001468 -0.000000581 19 6 0.000001562 -0.000000269 -0.000001101 20 6 0.000000956 -0.000001158 -0.000000676 21 6 0.000000909 -0.000001736 -0.000000820 22 6 0.000001167 -0.000001490 -0.000000870 23 6 0.000001477 -0.000000669 -0.000000832 24 6 0.000001363 -0.000000005 -0.000000791 25 6 0.000001122 -0.000000256 -0.000000643 26 6 -0.000000457 0.000000795 0.000000408 27 6 -0.000000053 0.000001518 0.000000303 28 6 -0.000000487 0.000002122 0.000000427 29 6 -0.000000752 0.000001619 0.000000686 30 6 -0.000000875 0.000000708 0.000000661 31 6 -0.000000817 0.000000428 0.000000407 32 1 -0.000001899 0.000001982 0.000001380 33 1 -0.000002015 0.000000787 0.000001385 34 1 0.000000344 0.000000459 -0.000000089 35 1 -0.000000107 -0.000001013 -0.000000107 36 1 0.000000410 -0.000002817 -0.000000586 37 1 0.000000640 -0.000002388 -0.000000705 38 1 0.000001119 -0.000001945 -0.000000904 39 1 0.000001639 0.000000637 -0.000000798 40 1 0.000001198 0.000000171 -0.000000594 41 1 0.000000160 0.000001872 0.000000218 42 1 -0.000000847 0.000001990 0.000000818 43 1 -0.000001271 0.000000414 0.000000794 44 1 -0.000001372 -0.000000532 0.000000629 45 1 -0.000000903 -0.000000467 0.000000449 46 1 0.000001281 0.000000152 -0.000000718 47 1 0.000001325 -0.000000859 -0.000000870 48 1 0.000000912 0.000000011 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000096 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= -9.55D-12 DEPred=-1.53D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00212 0.00327 0.00392 0.00725 Eigenvalues --- 0.00890 0.00960 0.01204 0.01262 0.01629 Eigenvalues --- 0.01635 0.01805 0.01884 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02213 0.02215 0.02232 Eigenvalues --- 0.02237 0.02254 0.02259 0.02271 0.02342 Eigenvalues --- 0.02348 0.02445 0.02766 0.03344 0.04030 Eigenvalues --- 0.04449 0.04669 0.04971 0.05034 0.05357 Eigenvalues --- 0.05556 0.05648 0.05934 0.06593 0.06770 Eigenvalues --- 0.07585 0.08377 0.08826 0.09569 0.12723 Eigenvalues --- 0.15327 0.15655 0.15877 0.15976 0.15994 Eigenvalues --- 0.15996 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16023 0.16041 0.16187 0.16464 0.16876 Eigenvalues --- 0.19182 0.19527 0.20571 0.22038 0.22225 Eigenvalues --- 0.22615 0.22975 0.23280 0.23450 0.24189 Eigenvalues --- 0.24473 0.24677 0.24852 0.24946 0.24994 Eigenvalues --- 0.25091 0.25249 0.26014 0.26091 0.26495 Eigenvalues --- 0.28240 0.29530 0.29900 0.30013 0.31461 Eigenvalues --- 0.33609 0.34037 0.34253 0.34491 0.34547 Eigenvalues --- 0.34599 0.34814 0.34963 0.35302 0.35395 Eigenvalues --- 0.35414 0.35475 0.35483 0.35522 0.35596 Eigenvalues --- 0.35735 0.36018 0.36477 0.37271 0.38360 Eigenvalues --- 0.38928 0.39659 0.41562 0.42046 0.42269 Eigenvalues --- 0.42989 0.43550 0.45202 0.45404 0.46477 Eigenvalues --- 0.46626 0.46837 0.46980 0.47227 0.47591 Eigenvalues --- 0.47921 0.49444 0.49673 0.50365 0.51874 Eigenvalues --- 0.52044 0.53362 0.53779 0.55185 0.58278 Eigenvalues --- 0.64117 0.66719 1.22640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.82903628D-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= 1.63222608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 0.00000 0.00000 0.00000 0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 -0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 0.00000 0.00000 0.00000 0.00000 2.87264 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 0.00000 0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 -0.00000 0.00000 -0.00000 -0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R37 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 0.00000 0.00000 0.00000 0.00000 1.55910 A2 1.86095 0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 0.00000 0.00000 0.00000 0.00000 2.26252 A6 1.77508 -0.00000 0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 0.00000 0.00000 0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A11 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A12 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14071 -0.00000 0.00000 -0.00000 -0.00000 2.14071 A14 2.20983 -0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A17 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A20 1.89345 -0.00000 0.00000 0.00000 0.00000 1.89345 A21 1.91630 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.302497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937761 8.032476 6.702993 2 9 0 -2.025752 10.800180 2.879815 3 9 0 2.343456 9.523450 -0.077921 4 8 0 1.114495 8.395788 4.410679 5 7 0 1.137571 11.172857 5.045427 6 7 0 2.196846 10.902042 5.852412 7 7 0 2.707163 12.561583 4.380208 8 7 0 -0.473087 7.344033 6.498480 9 7 0 3.683645 4.168804 12.060726 10 6 0 3.100439 11.764976 5.408847 11 6 0 1.466860 12.152787 4.176350 12 6 0 -0.069191 10.381844 5.128949 13 6 0 -0.038799 9.165501 4.168658 14 6 0 -1.325174 8.302118 4.376563 15 6 0 -1.316775 7.079575 3.458943 16 6 0 -1.448032 7.873003 5.808629 17 6 0 -2.168541 7.340707 8.068536 18 6 0 -0.856968 7.038135 7.786996 19 6 0 2.911937 4.660488 11.333480 20 6 0 0.108249 6.433832 8.706726 21 6 0 -0.194117 6.256955 10.066138 22 6 0 0.718244 5.676787 10.929257 23 6 0 1.969331 5.258349 10.448357 24 6 0 2.284336 5.434413 9.092829 25 6 0 1.362497 6.015016 8.237607 26 6 0 0.053225 9.654163 2.732151 27 6 0 1.166606 9.346419 1.948697 28 6 0 1.258496 9.835051 0.654111 29 6 0 0.275330 10.633145 0.088423 30 6 0 -0.839856 10.947313 0.857886 31 6 0 -0.929450 10.457628 2.150756 32 1 0 4.083625 11.823259 5.855025 33 1 0 0.775930 12.531976 3.434700 34 1 0 1.001295 7.993394 5.289388 35 1 0 -2.190996 8.926128 4.134579 36 1 0 -2.717257 7.181584 8.985573 37 1 0 -1.151586 6.586712 10.457900 38 1 0 0.475619 5.546747 11.978569 39 1 0 3.250935 5.112420 8.720033 40 1 0 1.604656 6.145419 7.188507 41 1 0 1.958670 8.734437 2.361083 42 1 0 0.384728 10.997591 -0.926357 43 1 0 -1.639415 11.568158 0.469938 44 1 0 -0.929110 11.020721 4.913618 45 1 0 -0.145035 10.035577 6.162342 46 1 0 -0.428019 6.473048 3.647662 47 1 0 -2.201797 6.461341 3.626258 48 1 0 -1.306825 7.385077 2.409433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807144 0.000000 3 F 8.723247 5.428464 0.000000 4 O 4.669847 4.240966 4.788475 0.000000 5 N 5.405353 3.851671 5.515741 2.848781 0.000000 6 N 5.943238 5.164982 6.090226 3.087294 1.358907 7 N 7.600875 5.268226 5.407167 4.459974 2.198794 8 N 2.567177 5.239318 7.478758 2.825866 4.400622 9 N 9.352876 12.683118 13.334732 9.109948 10.234924 10 C 7.215693 5.796953 5.975122 4.036303 2.082194 11 C 6.539233 3.963443 5.077465 3.780755 1.350551 12 C 4.028130 3.010272 5.802517 2.421042 1.445321 13 C 4.013799 2.877720 4.882284 1.407522 2.486373 14 C 2.843487 2.995226 5.898553 2.441704 3.841046 15 C 3.749597 3.831571 5.646169 2.923918 5.029484 16 C 1.744881 4.180918 7.193805 2.965487 4.261087 17 C 1.713169 6.237881 9.564896 5.027071 5.895332 18 C 2.548230 6.292810 8.847396 4.138769 5.346991 19 C 8.187226 11.555996 12.417392 8.068980 9.224909 20 C 3.981053 7.587611 9.576633 4.828853 6.076427 21 C 4.689435 8.697069 10.954962 6.186380 7.151715 22 C 6.064400 9.928353 11.772684 7.074026 8.062387 23 C 6.767797 10.195852 11.363696 6.857684 8.053874 24 C 6.303296 9.271993 10.041234 5.662226 7.115214 25 C 4.991733 7.942541 9.078513 4.513863 6.069920 26 C 5.229096 2.378509 3.627499 2.351011 2.972118 27 C 6.416822 3.629263 2.350212 2.639653 3.595339 28 C 7.579368 4.083076 1.345401 4.025421 4.592168 29 C 7.799998 3.621429 2.352921 4.938811 5.060300 30 C 6.860230 2.348658 3.610623 4.790835 4.636441 31 C 5.535119 1.360422 4.068366 3.679150 3.628120 32 H 8.024272 6.871903 6.596754 4.759141 3.123733 33 H 6.687208 3.340125 4.883326 4.263240 2.138325 34 H 4.185208 4.779864 5.740250 0.973070 3.191720 35 H 2.820111 2.261372 6.217974 3.359131 4.117862 36 H 2.445979 7.131108 10.641526 6.089850 6.805491 37 H 4.402270 8.714634 11.482303 6.706472 7.454383 38 H 6.757345 10.800126 12.832066 8.111606 8.953197 39 H 7.134083 9.710931 9.883557 5.823695 7.395805 40 H 4.942697 7.308316 8.047229 3.608427 5.485079 41 H 6.581790 4.517963 2.592169 2.242355 3.718307 42 H 8.833902 4.509582 2.594138 5.982131 6.021603 43 H 7.282701 2.558624 4.510460 5.759982 5.366844 44 H 4.020715 2.321124 6.153615 3.364453 2.076461 45 H 3.479085 3.859624 6.737636 2.709916 2.045967 46 H 4.250373 4.676153 5.555717 2.580402 5.147137 47 H 3.532196 4.406097 6.614890 3.918571 5.946748 48 H 4.638290 3.521512 4.907557 3.299895 5.222147 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495039 6.467140 0.000000 9 N 9.278482 11.418520 7.635384 0.000000 10 C 1.325853 1.359171 5.788102 10.113825 0.000000 11 C 2.215046 1.321751 5.681531 11.437723 2.082793 12 C 2.434939 3.608326 3.356642 10.036692 3.469575 13 C 3.293738 4.372463 2.989051 10.055263 4.260300 14 C 4.619779 5.865390 2.479215 10.060761 5.713409 15 C 5.717122 6.862450 3.165523 10.366652 6.728068 16 C 4.739423 6.425638 1.306225 8.896287 5.999656 17 C 6.054000 8.039515 2.310769 7.761871 7.376331 18 C 5.291330 7.403899 1.378845 6.864036 6.607548 19 C 8.337293 10.526976 6.483597 1.168834 9.252598 20 C 5.698618 7.938667 2.458204 5.400290 6.946244 21 C 6.711857 8.971932 3.740020 4.834853 7.929865 22 C 7.433970 9.708051 4.881677 3.513949 8.556625 23 C 7.281878 9.523867 5.090875 2.593399 8.307362 24 C 6.356329 8.554772 4.240363 3.516852 7.369788 25 C 5.501665 7.716553 2.856609 4.838643 6.639606 26 C 3.986018 4.267619 4.449599 11.414526 4.572280 27 C 4.326702 4.315420 5.234374 11.635992 4.643465 28 C 5.388998 4.839051 6.584846 12.965283 5.452053 29 C 6.081784 5.296424 7.243425 14.026416 6.129371 30 C 5.845417 5.252996 6.703316 13.853298 6.075009 31 C 4.865541 4.756263 5.367070 12.611006 5.344560 32 H 2.099663 2.148222 6.421925 9.862119 1.081262 33 H 3.243612 2.150471 6.153174 12.361464 3.144660 34 H 3.194773 4.960337 2.014292 8.226391 4.318045 35 H 5.109632 6.104820 3.322990 10.952961 6.138574 36 H 6.914255 8.920657 3.353852 7.713946 8.224722 37 H 7.144550 9.355606 4.087898 5.638687 8.389701 38 H 8.316947 10.579357 5.844797 3.492407 9.418986 39 H 6.546302 8.638275 4.876857 3.498268 7.432570 40 H 4.976073 7.090079 2.495962 5.654001 6.081446 41 H 4.116384 4.391373 4.996470 10.858343 4.447097 42 H 7.017450 5.999951 8.319407 15.039266 6.935328 43 H 6.643165 5.930417 7.452978 14.745569 6.848195 44 H 3.266040 3.985131 4.029613 10.922794 4.127522 45 H 2.516192 4.206155 2.732219 9.157989 3.753888 46 H 5.600609 6.887397 2.981242 9.643390 6.599719 47 H 6.635032 7.866339 3.466590 10.537287 7.708429 48 H 6.041428 6.840488 4.173380 11.331225 6.899563 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345287 1.550024 0.000000 14 C 4.760587 2.543391 1.563143 0.000000 15 C 5.831019 3.905173 2.547157 1.528630 0.000000 16 C 5.429317 2.942355 2.519126 1.500015 2.483502 17 C 7.177838 4.721965 4.803616 3.907203 4.694895 18 C 6.678069 4.343524 4.276384 3.667141 4.352607 19 C 10.461707 8.950824 8.963072 8.922627 9.259715 20 C 7.421359 5.330926 5.298840 4.929047 5.476030 21 C 8.497605 6.434761 6.577541 6.150873 6.752192 22 C 9.386201 7.510073 7.645257 7.348858 7.868591 23 C 9.334014 7.661715 7.663749 7.548839 7.935192 24 C 8.365201 6.762286 6.600412 6.595108 6.885872 25 C 7.360498 5.548213 5.333436 5.230876 5.580987 26 C 3.213595 2.507817 1.520134 2.536158 3.005600 27 C 3.595593 3.565573 2.532579 3.632364 3.686001 28 C 4.221550 4.699566 3.805694 4.783501 4.700186 29 C 4.521084 5.058533 4.347524 5.136482 5.150054 30 C 4.217381 4.376718 3.844184 4.428734 4.685333 31 C 3.566356 3.100875 2.556321 3.123626 3.643160 32 H 3.126340 4.455418 5.186704 6.621132 7.576812 33 H 1.082226 2.864922 3.540569 4.815957 5.840264 34 H 4.330838 2.622285 1.926569 2.518137 3.091770 35 H 4.877804 2.758611 2.165736 1.094346 2.151861 36 H 8.083831 5.668110 5.857708 4.943325 5.702228 37 H 8.791776 6.631163 6.887890 6.321029 7.018234 38 H 10.271170 8.401920 8.622918 8.284045 8.840038 39 H 8.567073 7.189294 6.925665 7.069701 7.239665 40 H 6.721647 4.999084 4.576170 4.598073 4.828774 41 H 3.901562 3.806213 2.728191 3.877201 3.830458 42 H 5.342574 6.103436 5.430939 6.189532 6.121831 43 H 4.871162 5.057602 4.692042 5.101714 5.402372 44 H 2.750602 1.092699 2.188484 2.799303 4.218886 45 H 3.320384 1.092499 2.177865 2.754381 4.173643 46 H 6.010782 4.195433 2.769879 2.163719 1.092418 47 H 6.793688 4.709187 3.505031 2.172530 1.092461 48 H 5.791924 4.231799 2.805828 2.170461 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607170 5.695208 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723378 3.010529 2.498820 3.715163 1.403821 22 C 5.978039 4.391570 3.769399 2.451234 2.425873 23 C 6.327864 5.207855 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226180 5.763984 10.348520 6.787422 27 C 4.889413 7.252483 6.596117 10.633827 7.434665 28 C 6.143613 8.540493 7.948331 11.981606 8.816800 29 C 6.580966 8.971892 8.571710 13.002908 9.588393 30 C 5.859276 8.171076 7.955786 12.780383 9.103554 31 C 4.508797 6.802254 6.592829 11.518920 7.761990 32 H 6.797493 8.005154 7.144185 9.093492 7.278855 33 H 5.682217 7.555900 7.196606 11.354012 8.088722 34 H 2.506653 4.265855 3.256333 7.161694 3.861083 35 H 2.112702 4.241472 4.322534 9.801010 5.692328 36 H 3.490268 1.080448 2.217621 6.599728 2.936047 37 H 4.833027 2.704028 2.724759 4.581398 2.162676 38 H 6.868774 5.049578 4.644277 2.671562 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769286 4.054649 2.686023 4.592908 2.151140 41 H 4.922729 7.179928 6.343957 9.899984 6.998859 42 H 7.647359 10.039924 9.650991 14.030298 10.663049 43 H 6.495570 8.711487 8.641335 13.654569 9.862064 44 H 3.313375 5.003218 4.911466 9.819411 6.041798 45 H 2.549440 3.871754 3.482960 8.060852 4.417082 46 H 2.769490 4.829738 4.199691 8.573942 5.087558 47 H 2.706232 4.528601 4.410555 9.423090 5.581060 48 H 3.436938 5.724505 5.407487 10.240114 6.524047 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086381 9.135333 9.084848 7.952507 6.728122 27 C 8.791428 9.711730 9.465775 8.221420 7.119481 28 C 10.173451 11.097822 10.834147 9.572352 8.491931 29 C 10.905330 11.928342 11.793485 10.589723 9.429647 30 C 10.354146 11.473388 11.499260 10.390714 9.145392 31 C 8.991087 10.130816 10.212033 9.151693 7.876521 32 H 8.186348 8.651748 8.286554 7.384996 6.842289 33 H 9.181114 10.157034 10.174539 9.201365 8.116819 34 H 5.221262 6.103680 5.918828 4.760330 3.568815 35 H 6.804073 8.074005 8.403851 7.536904 6.159280 36 H 2.896341 4.224333 5.272824 5.299060 4.308680 37 H 1.085801 2.132230 3.391867 3.872567 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374980 9.181584 8.802687 7.504174 6.502631 42 H 11.985143 12.999145 12.838769 11.616435 10.476656 43 H 11.062768 12.233731 12.345266 11.285961 10.009273 44 H 7.055646 8.213362 8.499366 7.681072 6.430975 45 H 5.433233 6.516731 6.757394 5.971625 4.769097 46 H 6.426371 7.414147 7.312471 6.171343 4.948064 47 H 6.748675 7.904174 8.086194 7.145864 5.845335 48 H 7.818945 8.922251 8.937587 7.833856 6.555147 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540889 5.468377 6.243704 7.012359 7.069608 33 H 3.049211 3.536751 3.903582 3.879913 3.429561 34 H 3.193188 3.608077 4.994361 5.877529 5.635041 35 H 2.744697 4.028425 4.983852 5.036670 4.080132 36 H 7.272861 8.323973 9.605247 10.001407 9.152303 37 H 8.399287 9.241025 10.605399 11.222110 10.548568 38 H 10.126476 10.747711 12.134487 12.933952 12.432464 39 H 8.167466 8.253615 9.556786 10.669457 10.611027 40 H 5.880248 6.155802 7.512093 8.503998 8.313278 41 H 2.148094 1.082567 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164638 43 H 3.412627 3.872545 3.381637 2.164729 1.084088 44 H 2.755225 3.998259 4.933035 4.988326 4.057379 45 H 3.457021 4.466559 5.687769 6.117702 5.426905 46 H 3.345033 3.699401 4.807155 5.519899 5.288810 47 H 4.009821 4.741732 5.673553 6.004697 5.444512 48 H 2.665077 3.190141 3.957827 4.294211 3.913424 31 32 33 34 35 31 C 0.000000 32 H 6.381025 0.000000 33 H 2.976534 4.159460 0.000000 34 H 4.432972 4.948593 4.908094 0.000000 35 H 2.805805 7.122090 4.721718 3.520553 0.000000 36 H 7.787391 8.808943 8.464116 5.305511 5.181943 37 H 9.167441 8.718676 9.401427 5.772969 6.821850 38 H 11.075959 9.482093 11.039987 7.141957 8.947582 39 H 9.444695 7.344181 9.439820 5.013005 8.073746 40 H 7.098998 6.337296 7.454258 2.717666 5.609438 41 H 3.369698 5.124831 4.119810 3.168703 4.516830 42 H 3.389284 7.768572 4.639633 6.931150 6.044699 43 H 2.135996 7.862407 3.943685 6.555867 4.551281 44 H 2.819660 5.163123 2.716295 3.610038 2.566432 45 H 4.109289 4.601284 3.810540 2.499327 3.086852 46 H 4.285911 7.338402 6.181056 2.655118 3.059865 47 H 4.445929 8.557109 6.764331 3.920840 2.516681 48 H 3.106428 7.786303 5.646204 3.740535 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230010 0.000000 38 H 4.671742 2.457999 0.000000 39 H 6.322283 4.957410 4.302217 0.000000 40 H 4.793956 4.298900 4.957603 2.474449 0.000000 41 H 8.255878 8.935595 10.239963 7.431366 5.489295 42 H 11.064836 12.305179 14.009178 11.657754 9.533248 43 H 9.639493 11.171937 13.159762 11.560976 9.223300 44 H 5.875139 7.102745 9.047164 8.177383 5.946735 45 H 4.767834 5.599967 7.373147 6.504758 4.387227 46 H 5.851148 6.849512 8.430813 6.412095 4.095936 47 H 5.432008 6.913031 8.818511 7.582772 5.222883 48 H 6.728770 8.089456 9.905802 8.109366 5.731755 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481273 5.985985 4.533268 0.000000 45 H 4.535208 7.173268 6.081566 1.773300 0.000000 46 H 3.530644 6.484882 6.125811 4.747111 4.369818 47 H 4.906844 6.927769 6.029777 4.905607 4.841194 48 H 3.533634 5.199914 4.622817 4.430747 4.739117 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372166 0.0717848 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7396580476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000006 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2948 2738. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 Conv=0.38D-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 0.000000148 -0.000002201 -0.000000279 2 9 -0.000001108 -0.000000459 0.000000458 3 9 -0.000000066 0.000002855 0.000000458 4 8 0.000000072 0.000000646 0.000000078 5 7 -0.000001041 -0.000000217 0.000000507 6 7 -0.000001746 0.000002175 0.000001759 7 7 -0.000001944 0.000002028 0.000001557 8 7 0.000000731 -0.000000747 -0.000000418 9 7 0.000001782 -0.000000094 -0.000001164 10 6 -0.000001644 0.000000466 0.000000664 11 6 -0.000002412 0.000001380 0.000001752 12 6 -0.000000828 -0.000000378 0.000000335 13 6 -0.000000421 0.000000365 0.000000177 14 6 0.000000320 -0.000000611 -0.000000289 15 6 0.000000976 -0.000000308 -0.000000556 16 6 0.000000393 -0.000001228 -0.000000396 17 6 0.000000416 -0.000002254 -0.000000650 18 6 0.000000461 -0.000001344 -0.000000519 19 6 0.000001872 -0.000000481 -0.000000803 20 6 0.000000852 -0.000001103 -0.000000685 21 6 0.000000887 -0.000001756 -0.000000711 22 6 0.000001149 -0.000001470 -0.000000916 23 6 0.000001348 -0.000000595 -0.000000906 24 6 0.000001413 -0.000000038 -0.000000738 25 6 0.000001210 -0.000000271 -0.000000708 26 6 -0.000000248 0.000000528 0.000000243 27 6 -0.000000184 0.000001539 0.000000370 28 6 -0.000000373 0.000001968 0.000000645 29 6 -0.000000577 0.000001618 0.000000535 30 6 -0.000001069 0.000000803 0.000000692 31 6 -0.000000854 0.000000271 0.000000565 32 1 -0.000001870 0.000002009 0.000001306 33 1 -0.000002194 0.000001023 0.000001124 34 1 0.000000291 0.000000481 -0.000000193 35 1 -0.000000126 -0.000001000 -0.000000084 36 1 0.000000510 -0.000002791 -0.000000766 37 1 0.000000679 -0.000002398 -0.000000726 38 1 0.000001130 -0.000001946 -0.000000917 39 1 0.000001656 0.000000631 -0.000000807 40 1 0.000001196 0.000000195 -0.000000671 41 1 0.000000102 0.000001915 0.000000193 42 1 -0.000000855 0.000002027 0.000000736 43 1 -0.000001342 0.000000470 0.000000750 44 1 -0.000001339 -0.000000490 0.000000621 45 1 -0.000000900 -0.000000462 0.000000425 46 1 0.000001337 0.000000121 -0.000000695 47 1 0.000001293 -0.000000890 -0.000000854 48 1 0.000000918 0.000000017 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000102 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= 5.09D-11 DEPred=-2.30D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00196 0.00332 0.00405 0.00710 Eigenvalues --- 0.00885 0.00960 0.01204 0.01262 0.01629 Eigenvalues --- 0.01633 0.01805 0.01884 0.02043 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02237 0.02254 0.02259 0.02271 0.02345 Eigenvalues --- 0.02358 0.02448 0.03095 0.03347 0.04112 Eigenvalues --- 0.04451 0.04677 0.04987 0.05039 0.05346 Eigenvalues --- 0.05556 0.05648 0.05936 0.06592 0.06771 Eigenvalues --- 0.07595 0.08374 0.08840 0.09574 0.12727 Eigenvalues --- 0.15355 0.15666 0.15880 0.15983 0.15994 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16024 0.16042 0.16187 0.16470 0.16868 Eigenvalues --- 0.19182 0.19457 0.20585 0.22037 0.22224 Eigenvalues --- 0.22747 0.22971 0.23227 0.23453 0.24183 Eigenvalues --- 0.24453 0.24675 0.24898 0.24940 0.24994 Eigenvalues --- 0.25096 0.25244 0.26033 0.26090 0.26431 Eigenvalues --- 0.27987 0.29537 0.29906 0.29978 0.31404 Eigenvalues --- 0.33631 0.33969 0.34275 0.34490 0.34544 Eigenvalues --- 0.34601 0.34829 0.34973 0.35301 0.35394 Eigenvalues --- 0.35416 0.35477 0.35487 0.35524 0.35603 Eigenvalues --- 0.35779 0.36016 0.36505 0.37281 0.38362 Eigenvalues --- 0.38788 0.39614 0.41591 0.42053 0.42274 Eigenvalues --- 0.43067 0.43529 0.45202 0.45363 0.46520 Eigenvalues --- 0.46614 0.46838 0.46963 0.47236 0.47583 Eigenvalues --- 0.47904 0.49436 0.49707 0.50272 0.51715 Eigenvalues --- 0.52069 0.53376 0.53769 0.55136 0.58321 Eigenvalues --- 0.63936 0.66675 1.22671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.34663553D-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= 1.64826348D-03 Quartic linear search produced a step of -0.86586. Iteration 1 RMS(Cart)= 0.00005462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 -0.00000 -0.00000 0.00000 -0.00000 3.23742 R3 2.57082 0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 -0.00000 -0.00000 0.00000 0.00000 2.65983 R6 1.83884 -0.00000 -0.00000 -0.00000 -0.00000 1.83884 R7 2.56796 -0.00000 -0.00000 0.00000 0.00000 2.56796 R8 2.55217 0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 0.00000 -0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 -0.00000 -0.00000 0.00000 0.00000 2.50550 R11 2.56846 0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 0.00000 -0.00000 0.00000 2.49775 R13 2.46841 0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 -0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 -0.00000 0.00000 -0.00000 2.20878 R16 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R17 2.04511 0.00000 0.00000 -0.00000 0.00000 2.04511 R18 2.92912 0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 -0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 -0.00000 -0.00000 -0.00000 -0.00000 2.95391 R22 2.87264 -0.00000 -0.00000 0.00000 0.00000 2.87264 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 0.00000 0.00000 0.00000 0.00000 2.83462 R25 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R26 2.06437 0.00000 0.00000 -0.00000 0.00000 2.06437 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 -0.00000 -0.00000 0.00000 -0.00000 2.59866 R30 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R31 2.76619 0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 -0.00000 0.00000 2.69204 R33 2.65284 0.00000 0.00000 -0.00000 0.00000 2.65284 R34 2.65143 0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 -0.00000 -0.00000 0.00000 0.00000 2.61437 R36 2.05187 -0.00000 -0.00000 0.00000 0.00000 2.05187 R37 2.65342 -0.00000 -0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 -0.00000 -0.00000 0.00000 0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 -0.00000 -0.00000 0.00000 0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 -0.00000 -0.00000 0.00000 -0.00000 2.62063 R46 2.04575 -0.00000 -0.00000 0.00000 -0.00000 2.04575 R47 2.62092 0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 -0.00000 0.00000 2.62829 R49 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 0.00000 0.00000 -0.00000 0.00000 2.61803 R51 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 A1 1.55910 -0.00000 -0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 -0.00000 -0.00000 -0.00000 -0.00000 1.86095 A3 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A4 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A5 2.26252 -0.00000 -0.00000 -0.00000 -0.00000 2.26252 A6 1.77508 0.00000 0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 -0.00000 -0.00000 0.00000 0.00000 1.77928 A8 1.95581 -0.00000 -0.00000 0.00000 0.00000 1.95581 A9 2.02357 0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A11 2.14576 -0.00000 -0.00000 0.00000 -0.00000 2.14576 A12 1.93259 -0.00000 -0.00000 0.00000 -0.00000 1.93259 A13 2.14071 0.00000 0.00000 -0.00000 0.00000 2.14071 A14 2.20983 -0.00000 -0.00000 0.00000 0.00000 2.20983 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 -0.00000 -0.00000 -0.00000 -0.00000 1.90254 A17 1.86094 -0.00000 -0.00000 0.00000 0.00000 1.86094 A18 1.93067 -0.00000 -0.00000 -0.00000 -0.00000 1.93067 A19 1.91629 -0.00000 -0.00000 0.00000 0.00000 1.91629 A20 1.89345 0.00000 -0.00000 0.00000 0.00000 1.89345 A21 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A22 1.92771 -0.00000 -0.00000 0.00000 -0.00000 1.92771 A23 1.86364 -0.00000 -0.00000 -0.00000 -0.00000 1.86364 A24 1.91229 -0.00000 0.00000 -0.00000 -0.00000 1.91229 A25 1.91174 0.00000 0.00000 -0.00000 -0.00000 1.91174 A26 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A27 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A28 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93093 A29 1.88255 0.00000 0.00000 -0.00000 0.00000 1.88255 A30 1.92277 0.00000 -0.00000 -0.00000 -0.00000 1.92277 A31 1.90461 -0.00000 0.00000 -0.00000 -0.00000 1.90461 A32 1.88539 0.00000 0.00000 -0.00000 -0.00000 1.88539 A33 1.92283 -0.00000 -0.00000 -0.00000 -0.00000 1.92283 A34 1.93500 0.00000 0.00000 0.00000 0.00000 1.93500 A35 1.93144 0.00000 0.00000 0.00000 0.00000 1.93144 A36 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A37 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A38 1.88870 -0.00000 0.00000 -0.00000 -0.00000 1.88870 A39 1.98619 0.00000 0.00000 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A58 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A59 2.08707 -0.00000 -0.00000 -0.00000 -0.00000 2.08707 A60 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A61 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A62 2.10046 -0.00000 -0.00000 -0.00000 -0.00000 2.10046 A63 2.11023 -0.00000 0.00000 0.00000 0.00000 2.11024 A64 2.07959 -0.00000 -0.00000 0.00000 0.00000 2.07959 A65 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09334 A66 2.10348 -0.00000 -0.00000 -0.00000 -0.00000 2.10348 A67 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A68 2.04271 0.00000 0.00000 -0.00000 -0.00000 2.04271 A69 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A70 2.08800 -0.00000 -0.00000 0.00000 0.00000 2.08800 A71 2.10170 -0.00000 -0.00000 0.00000 0.00000 2.10170 A72 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A73 2.07488 -0.00000 -0.00000 -0.00000 -0.00000 2.07488 A74 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A75 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 A76 2.09885 0.00000 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0.00000 0.00000 3.13983 D119 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D120 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D121 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D123 -0.01286 -0.00000 -0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.696748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937789 8.032413 6.702970 2 9 0 -2.025762 10.800190 2.879813 3 9 0 2.343437 9.523453 -0.077932 4 8 0 1.114475 8.395776 4.410661 5 7 0 1.137593 11.172816 5.045451 6 7 0 2.196846 10.901960 5.852452 7 7 0 2.707242 12.561496 4.380270 8 7 0 -0.473092 7.344049 6.498475 9 7 0 3.683688 4.168908 12.060737 10 6 0 3.100477 11.764864 5.408904 11 6 0 1.466926 12.152746 4.176391 12 6 0 -0.069194 10.381839 5.128942 13 6 0 -0.038814 9.165498 4.168648 14 6 0 -1.325193 8.302124 4.376557 15 6 0 -1.316812 7.079588 3.458927 16 6 0 -1.448046 7.872995 5.808619 17 6 0 -2.168563 7.340654 8.068513 18 6 0 -0.856976 7.038126 7.786985 19 6 0 2.911971 4.660572 11.333487 20 6 0 0.108250 6.433846 8.706719 21 6 0 -0.194130 6.256931 10.066123 22 6 0 0.718242 5.676786 10.929247 23 6 0 1.969354 5.258410 10.448359 24 6 0 2.284373 5.434511 9.092840 25 6 0 1.362523 6.015091 8.237613 26 6 0 0.053210 9.654165 2.732143 27 6 0 1.166588 9.346419 1.948686 28 6 0 1.258478 9.835056 0.654102 29 6 0 0.275316 10.633156 0.088419 30 6 0 -0.839868 10.947327 0.857884 31 6 0 -0.929462 10.457637 2.150752 32 1 0 4.083659 11.823109 5.855097 33 1 0 0.776020 12.531967 3.434735 34 1 0 1.001285 7.993395 5.289377 35 1 0 -2.191012 8.926142 4.134584 36 1 0 -2.717282 7.181506 8.985545 37 1 0 -1.151620 6.586640 10.457876 38 1 0 0.475605 5.546717 11.978552 39 1 0 3.250992 5.112565 8.720053 40 1 0 1.604694 6.145522 7.188519 41 1 0 1.958650 8.734432 2.361069 42 1 0 0.384714 10.997606 -0.926361 43 1 0 -1.639425 11.568177 0.469939 44 1 0 -0.929087 11.020743 4.913587 45 1 0 -0.145077 10.035574 6.162333 46 1 0 -0.428059 6.473052 3.647635 47 1 0 -2.201838 6.461360 3.626243 48 1 0 -1.306866 7.385097 2.409419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807173 0.000000 3 F 8.723256 5.428464 0.000000 4 O 4.669857 4.240966 4.788472 0.000000 5 N 5.405391 3.851708 5.515751 2.848762 0.000000 6 N 5.943245 5.165013 6.090257 3.087272 1.358907 7 N 7.600915 5.268292 5.407183 4.459939 2.198794 8 N 2.567177 5.239314 7.478755 2.825857 4.400573 9 N 9.352877 12.683102 13.334718 9.109936 10.234821 10 C 7.215709 5.797001 5.975149 4.036267 2.082194 11 C 6.539287 3.963508 5.077472 3.780732 1.350551 12 C 4.028177 3.010275 5.802513 2.421044 1.445321 13 C 4.013818 2.877721 4.882283 1.407522 2.486371 14 C 2.843486 2.995225 5.898556 2.441703 3.841043 15 C 3.749569 3.831562 5.646173 2.923920 5.029482 16 C 1.744882 4.180925 7.193806 2.965486 4.261077 17 C 1.713169 6.237900 9.564901 5.027077 5.895341 18 C 2.548230 6.292815 8.847396 4.138768 5.346960 19 C 8.187227 11.555982 12.417380 8.068969 9.224811 20 C 3.981053 7.587608 9.576629 4.828848 6.076370 21 C 4.689435 8.697076 10.954965 6.186385 7.151682 22 C 6.064400 9.928353 11.772684 7.074028 8.062336 23 C 6.767798 10.195841 11.363686 6.857674 8.053785 24 C 6.303297 9.271973 10.041215 5.662204 7.115097 25 C 4.991734 7.942523 9.078496 4.513840 6.069813 26 C 5.229113 2.378509 3.627499 2.351010 2.972134 27 C 6.416833 3.629263 2.350212 2.639651 3.595347 28 C 7.579379 4.083076 1.345402 4.025419 4.592185 29 C 7.800013 3.621429 2.352921 4.938809 5.060328 30 C 6.860250 2.348658 3.610623 4.790834 4.636476 31 C 5.535141 1.360422 4.068366 3.679149 3.628151 32 H 8.024276 6.871951 6.596790 4.759103 3.123733 33 H 6.687281 3.340205 4.883317 4.263222 2.138324 34 H 4.185221 4.779865 5.740249 0.973070 3.191677 35 H 2.820113 2.261374 6.217982 3.359130 4.117868 36 H 2.445979 7.131131 10.641532 6.089859 6.805509 37 H 4.402270 8.714652 11.482314 6.706487 7.454385 38 H 6.757344 10.800132 12.832070 8.111613 8.953162 39 H 7.134084 9.710902 9.883528 5.823662 7.395661 40 H 4.942699 7.308289 8.047203 3.608386 5.484944 41 H 6.581798 4.517964 2.592169 2.242353 3.718300 42 H 8.833917 4.509582 2.594138 5.982129 6.021633 43 H 7.282723 2.558623 4.510460 5.759981 5.366884 44 H 4.020807 2.321115 6.153581 3.364452 2.076459 45 H 3.479107 3.859605 6.737646 2.709939 2.045969 46 H 4.250344 4.676145 5.555716 2.580405 5.147129 47 H 3.532150 4.406088 6.614896 3.918573 5.946745 48 H 4.638266 3.521497 4.907565 3.299899 5.222151 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.494958 6.467076 0.000000 9 N 9.278335 11.418343 7.635384 0.000000 10 C 1.325853 1.359171 5.788019 10.113633 0.000000 11 C 2.215046 1.321751 5.681489 11.437597 2.082793 12 C 2.434939 3.608325 3.356624 10.036654 3.469575 13 C 3.293732 4.372460 2.989042 10.055248 4.260291 14 C 4.619759 5.865390 2.479218 10.060764 5.713393 15 C 5.717105 6.862449 3.165543 10.366687 6.728051 16 C 4.739387 6.425624 1.306224 8.896288 5.999623 17 C 6.053976 8.039515 2.310769 7.761872 7.376309 18 C 5.291263 7.403849 1.378845 6.864037 6.607478 19 C 8.337151 10.526811 6.483597 1.168834 9.252415 20 C 5.698519 7.938578 2.458204 5.400290 6.946132 21 C 6.711787 8.971869 3.740021 4.834853 7.929782 22 C 7.433880 9.707958 4.881678 3.513950 8.556513 23 C 7.281743 9.523721 5.090876 2.593399 8.307196 24 C 6.356161 8.554593 4.240363 3.516852 7.369585 25 C 5.501507 7.716398 2.856609 4.838644 6.639426 26 C 3.986037 4.267644 4.449594 11.414511 4.572301 27 C 4.326722 4.315430 5.234369 11.635978 4.643480 28 C 5.389031 4.839083 6.584842 12.965269 5.452088 29 C 6.081826 5.296484 7.243422 14.026401 6.129426 30 C 5.845459 5.253069 6.703313 13.853282 6.075069 31 C 4.865573 4.756321 5.367066 12.610990 5.344605 32 H 2.099663 2.148222 6.421829 9.861883 1.081262 33 H 3.243612 2.150471 6.153151 12.361359 3.144660 34 H 3.194710 4.960274 2.014288 8.226378 4.317971 35 H 5.109621 6.104838 3.322988 10.952958 6.138574 36 H 6.914239 8.920667 3.353852 7.713947 8.224709 37 H 7.144518 9.355587 4.087899 5.638687 8.389663 38 H 8.316874 10.579282 5.844798 3.492408 9.418894 39 H 6.546103 8.638053 4.876856 3.498268 7.432324 40 H 4.975884 7.089894 2.495961 5.654001 6.081233 41 H 4.116390 4.391353 4.996465 10.858330 4.447087 42 H 7.017497 6.000018 8.319405 15.039250 6.935390 43 H 6.643211 5.930504 7.452975 14.745552 6.848264 44 H 3.266042 3.985127 4.029625 10.922778 4.127522 45 H 2.516198 4.206156 2.732196 9.157969 3.753893 46 H 5.600587 6.887381 2.981267 9.643435 6.599690 47 H 6.635010 7.866339 3.466616 10.537336 7.708410 48 H 6.041423 6.840499 4.173397 11.331259 6.899561 11 12 13 14 15 11 C 0.000000 12 C 2.530441 0.000000 13 C 3.345290 1.550024 0.000000 14 C 4.760597 2.543390 1.563142 0.000000 15 C 5.831028 3.905172 2.547157 1.528631 0.000000 16 C 5.429319 2.942362 2.519128 1.500015 2.483500 17 C 7.177857 4.721995 4.803628 3.907203 4.694883 18 C 6.678043 4.343525 4.276385 3.667142 4.352615 19 C 10.461589 8.950789 8.963058 8.922630 9.259748 20 C 7.421300 5.330912 5.298834 4.929049 5.476049 21 C 8.497569 6.434767 6.577545 6.150876 6.752202 22 C 9.386141 7.510067 7.645256 7.348861 7.868607 23 C 9.333911 7.661684 7.663736 7.548842 7.935222 24 C 8.365069 6.762235 6.600389 6.595111 6.885912 25 C 7.360383 5.548166 5.333413 5.230879 5.581025 26 C 3.213620 2.507816 1.520134 2.536160 3.005598 27 C 3.595601 3.565569 2.532579 3.632366 3.686004 28 C 4.221571 4.699562 3.805694 4.783504 4.700188 29 C 4.521129 5.058530 4.347524 5.136485 5.150053 30 C 4.217442 4.376717 3.844185 4.428736 4.685329 31 C 3.566410 3.100875 2.556322 3.123628 3.643155 32 H 3.126340 4.455418 5.186693 6.621110 7.576788 33 H 1.082226 2.864921 3.540578 4.815983 5.840288 34 H 4.330792 2.622276 1.926568 2.518145 3.091790 35 H 4.877831 2.758607 2.165735 1.094346 2.151861 36 H 8.083860 5.668146 5.857722 4.943325 5.702211 37 H 8.791779 6.631192 6.887905 6.321032 7.018232 38 H 10.271127 8.401926 8.622923 8.284049 8.840049 39 H 8.566907 7.189225 6.925632 7.069704 7.239714 40 H 6.721505 4.999014 4.576133 4.598076 4.828824 41 H 3.901545 3.806209 2.728190 3.877204 3.830464 42 H 5.342622 6.103433 5.430940 6.189535 6.121830 43 H 4.871234 5.057601 4.692043 5.101716 5.402366 44 H 2.750595 1.092699 2.188482 2.799320 4.218895 45 H 3.320382 1.092499 2.177867 2.754364 4.173635 46 H 6.010780 4.195435 2.769880 2.163719 1.092418 47 H 6.793701 4.709186 3.505031 2.172531 1.092461 48 H 5.791941 4.231796 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430978 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010529 2.498820 3.715163 1.403821 22 C 5.978040 4.391570 3.769399 2.451235 2.425873 23 C 6.327865 5.207856 4.270650 1.424566 2.806897 24 C 5.537442 4.950885 3.760972 2.452215 2.425545 25 C 4.153447 3.775484 2.485125 3.717518 1.403074 26 C 3.858891 6.226191 5.763985 10.348507 6.787417 27 C 4.889415 7.252490 6.596117 10.633814 7.434660 28 C 6.143615 8.540500 7.948332 11.981593 8.816796 29 C 6.580970 8.971902 8.571712 13.002895 9.588390 30 C 5.859281 8.171089 7.955789 12.780369 9.103551 31 C 4.508802 6.802268 6.592832 11.518906 7.761987 32 H 6.797450 8.005116 7.144098 9.093269 7.278721 33 H 5.682237 7.555938 7.196599 11.353917 8.088684 34 H 2.506657 4.265865 3.256335 7.161682 3.861078 35 H 2.112702 4.241471 4.322532 9.801006 5.692325 36 H 3.490268 1.080448 2.217621 6.599730 2.936047 37 H 4.833029 2.704027 2.724759 4.581398 2.162676 38 H 6.868775 5.049577 4.644277 2.671562 3.409815 39 H 6.178785 5.895800 4.631825 2.673811 3.409220 40 H 3.769285 4.054651 2.686024 4.592908 2.151140 41 H 4.922729 7.179932 6.343955 9.899972 6.998853 42 H 7.647363 10.039934 9.650993 14.030284 10.663046 43 H 6.495575 8.711502 8.641339 13.654555 9.862062 44 H 3.313415 5.003290 4.911502 9.819400 6.041816 45 H 2.549430 3.871772 3.482958 8.060833 4.417072 46 H 2.769489 4.829726 4.199702 8.573984 5.087582 47 H 2.706230 4.528580 4.410565 9.423136 5.581084 48 H 3.436937 5.724495 5.407495 10.240147 6.524064 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413525 2.788268 2.414168 1.385024 0.000000 26 C 8.086386 9.135333 9.084837 7.952486 6.728102 27 C 8.791432 9.711730 9.465765 8.221399 7.119462 28 C 10.173455 11.097822 10.834136 9.572333 8.491914 29 C 10.905334 11.928342 11.793475 10.589704 9.429630 30 C 10.354152 11.473389 11.499249 10.390694 9.145375 31 C 8.991092 10.130816 10.212022 9.151673 7.876503 32 H 8.186242 8.651607 8.286352 7.384754 6.842078 33 H 9.181099 10.156995 10.174459 9.201259 8.116729 34 H 5.221267 6.103681 5.918817 4.760308 3.568792 35 H 6.804071 8.074002 8.403848 7.536900 6.159276 36 H 2.896339 4.224332 5.272825 5.299062 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407574 3.873063 39 H 3.871736 3.407889 2.156597 1.084883 2.147933 40 H 3.395406 3.872796 3.398015 2.143347 1.084554 41 H 8.374983 9.181584 8.802677 7.504153 6.502612 42 H 11.985147 12.999146 12.838758 11.616415 10.476640 43 H 11.062773 12.233732 12.345255 11.285941 10.009257 44 H 7.055685 8.213387 8.499362 7.681046 6.430955 45 H 5.433243 6.516734 6.757377 5.971590 4.769060 46 H 6.426385 7.414170 7.312510 6.171395 4.948112 47 H 6.748684 7.904194 8.086236 7.145921 5.845389 48 H 7.818955 8.922267 8.937616 7.833894 6.555181 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540910 5.468395 6.243745 7.012421 7.069671 33 H 3.049235 3.536750 3.903590 3.879951 3.429626 34 H 3.193188 3.608077 4.994361 5.877529 5.635041 35 H 2.744702 4.028432 4.983860 5.036678 4.080140 36 H 7.272874 8.323982 9.605255 10.001419 9.152320 37 H 8.399301 9.241038 10.605412 11.222125 10.548584 38 H 10.126481 10.747716 12.134492 12.933957 12.432470 39 H 8.167435 8.253585 9.556756 10.669428 10.610998 40 H 5.880218 6.155772 7.512066 8.503972 8.313252 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164729 1.084089 44 H 2.755203 3.998231 4.933002 4.988293 4.057349 45 H 3.457020 4.466567 5.687775 6.117701 5.426896 46 H 3.345030 3.699401 4.807153 5.519894 5.288803 47 H 4.009820 4.741736 5.673556 6.004696 5.444509 48 H 2.665075 3.190146 3.957831 4.294209 3.913417 31 32 33 34 35 31 C 0.000000 32 H 6.381071 0.000000 33 H 2.976596 4.159460 0.000000 34 H 4.432972 4.948513 4.908062 0.000000 35 H 2.805811 7.122084 4.721762 3.520557 0.000000 36 H 7.787408 8.808914 8.464164 5.305521 5.181943 37 H 9.167457 8.718619 9.401447 5.772983 6.821849 38 H 11.075965 9.481974 11.039962 7.141962 8.947580 39 H 9.444666 7.343889 9.439682 5.012973 8.073742 40 H 7.098971 6.337055 7.454144 2.717623 5.609434 41 H 3.369698 5.124824 4.119786 3.168702 4.516836 42 H 3.389284 7.768643 4.639670 6.931150 6.044708 43 H 2.135996 7.862481 3.943764 6.555867 4.551288 44 H 2.819636 5.163124 2.716283 3.610040 2.566447 45 H 4.109279 4.601291 3.810536 2.499339 3.086819 46 H 4.285905 7.338365 6.181066 2.655143 3.059865 47 H 4.445925 8.557080 6.764361 3.920860 2.516681 48 H 3.106420 7.786296 5.646233 3.740554 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230005 0.000000 38 H 4.671740 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793959 4.298900 4.957602 2.474448 0.000000 41 H 8.255883 8.935607 10.239967 7.431336 5.489264 42 H 11.064848 12.305193 14.009183 11.657725 9.533223 43 H 9.639512 11.171953 13.159768 11.560946 9.223276 44 H 5.875220 7.102811 9.047201 8.177335 5.946691 45 H 4.767858 5.599997 7.373160 6.504709 4.387170 46 H 5.851131 6.849513 8.430829 6.412158 4.096001 47 H 5.431980 6.913021 8.818523 7.582843 5.222955 48 H 6.728755 8.089455 9.905813 8.109413 5.731800 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481249 5.985950 4.533241 0.000000 45 H 4.535223 7.173267 6.081553 1.773300 0.000000 46 H 3.530648 6.484877 6.125803 4.747121 4.369823 47 H 4.906851 6.927769 6.029771 4.905622 4.841181 48 H 3.533644 5.199912 4.622806 4.430744 4.739108 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372157 0.0717854 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7404698588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-8519.chk" B after Tr= 0.000028 -0.000016 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000035 -0.000019 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2343 1309. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000002244 -0.000000357 2 9 -0.000001087 -0.000000544 0.000000451 3 9 -0.000000119 0.000002858 0.000000502 4 8 0.000000028 0.000000781 0.000000021 5 7 -0.000001277 0.000000872 0.000001104 6 7 -0.000001409 0.000000888 0.000000765 7 7 -0.000002146 0.000001955 0.000001240 8 7 0.000000776 -0.000000958 -0.000000322 9 7 0.000001878 -0.000000166 -0.000001072 10 6 -0.000002038 0.000001344 0.000001533 11 6 -0.000001979 0.000000826 0.000001081 12 6 -0.000001077 0.000000039 0.000000553 13 6 -0.000000152 -0.000000033 0.000000199 14 6 0.000000279 -0.000000640 -0.000000365 15 6 0.000000960 -0.000000314 -0.000000670 16 6 0.000000096 -0.000000841 -0.000000366 17 6 0.000000484 -0.000002216 -0.000000593 18 6 0.000000448 -0.000001355 -0.000000517 19 6 0.000001596 -0.000000295 -0.000001061 20 6 0.000000837 -0.000001109 -0.000000672 21 6 0.000000873 -0.000001744 -0.000000634 22 6 0.000001122 -0.000001474 -0.000000865 23 6 0.000001457 -0.000000662 -0.000000863 24 6 0.000001453 -0.000000042 -0.000000745 25 6 0.000001305 -0.000000339 -0.000000698 26 6 -0.000000248 0.000000696 0.000000285 27 6 -0.000000208 0.000001576 0.000000316 28 6 -0.000000221 0.000001938 0.000000517 29 6 -0.000000722 0.000001659 0.000000631 30 6 -0.000001037 0.000000807 0.000000691 31 6 -0.000000830 0.000000299 0.000000491 32 1 -0.000001853 0.000002015 0.000001333 33 1 -0.000002067 0.000000872 0.000001263 34 1 0.000000221 0.000000406 -0.000000125 35 1 -0.000000133 -0.000001049 -0.000000111 36 1 0.000000491 -0.000002813 -0.000000775 37 1 0.000000701 -0.000002403 -0.000000732 38 1 0.000001105 -0.000001931 -0.000000933 39 1 0.000001638 0.000000636 -0.000000828 40 1 0.000001204 0.000000170 -0.000000644 41 1 0.000000115 0.000001898 0.000000192 42 1 -0.000000843 0.000002025 0.000000735 43 1 -0.000001300 0.000000449 0.000000764 44 1 -0.000001438 -0.000000685 0.000000902 45 1 -0.000000718 -0.000000425 0.000000435 46 1 0.000001350 0.000000128 -0.000000689 47 1 0.000001337 -0.000000863 -0.000000858 48 1 0.000000898 0.000000005 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000055 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= 1.86D-11 DEPred=-2.70D-12 R=-6.91D+00 Trust test=-6.91D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00214 0.00333 0.00404 0.00725 Eigenvalues --- 0.00876 0.00960 0.01208 0.01264 0.01631 Eigenvalues --- 0.01639 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02181 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02237 0.02254 0.02259 0.02271 0.02346 Eigenvalues --- 0.02356 0.02448 0.03011 0.03351 0.04067 Eigenvalues --- 0.04456 0.04668 0.04982 0.05038 0.05337 Eigenvalues --- 0.05554 0.05648 0.05929 0.06592 0.06778 Eigenvalues --- 0.07587 0.08375 0.08813 0.09575 0.12726 Eigenvalues --- 0.15338 0.15654 0.15873 0.15979 0.15994 Eigenvalues --- 0.15996 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16024 0.16040 0.16189 0.16488 0.16859 Eigenvalues --- 0.19168 0.19534 0.20571 0.22039 0.22198 Eigenvalues --- 0.22620 0.22965 0.23226 0.23458 0.24196 Eigenvalues --- 0.24482 0.24674 0.24860 0.24953 0.24995 Eigenvalues --- 0.25103 0.25256 0.26005 0.26090 0.26422 Eigenvalues --- 0.28022 0.29545 0.29893 0.29987 0.31487 Eigenvalues --- 0.33605 0.34010 0.34280 0.34492 0.34550 Eigenvalues --- 0.34604 0.34839 0.34970 0.35302 0.35394 Eigenvalues --- 0.35419 0.35478 0.35486 0.35525 0.35599 Eigenvalues --- 0.35757 0.36007 0.36521 0.37301 0.38385 Eigenvalues --- 0.38802 0.39679 0.41576 0.42014 0.42274 Eigenvalues --- 0.43031 0.43511 0.45206 0.45352 0.46505 Eigenvalues --- 0.46640 0.46887 0.46991 0.47256 0.47589 Eigenvalues --- 0.47910 0.49460 0.49700 0.50304 0.51590 Eigenvalues --- 0.52052 0.53423 0.53739 0.55082 0.58351 Eigenvalues --- 0.63677 0.66755 1.22634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.06473722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66572654D-03 Quartic linear search produced a step of -0.69516. Iteration 1 RMS(Cart)= 0.00005461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 -0.00000 -0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 -0.00000 0.00000 -0.00000 -0.00000 3.23742 R3 2.57082 -0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54244 -0.00000 -0.00000 0.00000 -0.00000 2.54244 R5 2.65983 -0.00000 -0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 0.00000 0.00000 -0.00000 0.00000 1.83884 R7 2.56796 -0.00000 -0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 0.00000 0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 -0.00000 -0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 0.00000 -0.00000 0.00000 0.00000 2.49775 R13 2.46841 0.00000 0.00000 0.00000 0.00000 2.46841 R14 2.60564 0.00000 -0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R17 2.04511 -0.00000 -0.00000 0.00000 0.00000 2.04511 R18 2.92912 0.00000 0.00000 0.00000 0.00000 2.92912 R19 2.06490 -0.00000 0.00000 0.00000 0.00000 2.06490 R20 2.06452 -0.00000 0.00000 -0.00000 0.00000 2.06452 R21 2.95391 -0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 0.00000 -0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 0.00000 -0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 0.00000 -0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 -0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 -0.00000 -0.00000 0.00000 -0.00000 2.06445 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.59866 -0.00000 0.00000 -0.00000 0.00000 2.59866 R30 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R31 2.76619 0.00000 0.00000 0.00000 0.00000 2.76619 R32 2.69204 -0.00000 -0.00000 0.00000 -0.00000 2.69204 R33 2.65284 0.00000 -0.00000 0.00000 0.00000 2.65284 R34 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R35 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 0.00000 2.65080 R40 2.61732 -0.00000 -0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63834 0.00000 -0.00000 0.00000 0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R48 2.62829 0.00000 -0.00000 0.00000 0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61803 0.00000 -0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55910 0.00000 0.00000 -0.00000 0.00000 1.55910 A2 1.86095 -0.00000 0.00000 -0.00000 0.00000 1.86095 A3 1.91419 0.00000 -0.00000 0.00000 -0.00000 1.91419 A4 2.10303 -0.00000 -0.00000 0.00000 0.00000 2.10303 A5 2.26252 -0.00000 0.00000 -0.00000 0.00000 2.26252 A6 1.77508 -0.00000 0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 -0.00000 -0.00000 -0.00000 -0.00000 1.77928 A8 1.95581 -0.00000 -0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 0.00000 0.00000 0.00000 0.00000 2.02357 A10 2.11383 -0.00000 -0.00000 -0.00000 -0.00000 2.11383 A11 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A12 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14071 0.00000 -0.00000 0.00000 0.00000 2.14071 A14 2.20983 -0.00000 -0.00000 -0.00000 -0.00000 2.20983 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.90254 0.00000 0.00000 -0.00000 0.00000 1.90254 A17 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A18 1.93067 -0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91629 0.00000 -0.00000 -0.00000 -0.00000 1.91629 A20 1.89345 -0.00000 -0.00000 -0.00000 -0.00000 1.89345 A21 1.91630 0.00000 -0.00000 -0.00000 -0.00000 1.91630 A22 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92770 A23 1.86364 0.00000 0.00000 0.00000 0.00000 1.86364 A24 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A25 1.91174 -0.00000 0.00000 0.00000 0.00000 1.91175 A26 1.93164 -0.00000 -0.00000 0.00000 -0.00000 1.93164 A27 1.93625 0.00000 -0.00000 -0.00000 -0.00000 1.93625 A28 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A29 1.88255 0.00000 -0.00000 0.00000 0.00000 1.88255 A30 1.92277 0.00000 0.00000 0.00000 0.00000 1.92277 A31 1.90461 -0.00000 0.00000 0.00000 0.00000 1.90461 A32 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A33 1.92283 -0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.93500 0.00000 -0.00000 -0.00000 -0.00000 1.93500 A35 1.93144 0.00000 -0.00000 -0.00000 -0.00000 1.93144 A36 1.89487 0.00000 -0.00000 -0.00000 -0.00000 1.89487 A37 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A38 1.88870 -0.00000 0.00000 0.00000 0.00000 1.88870 A39 1.98619 -0.00000 0.00000 0.00000 0.00000 1.98619 A40 2.13309 0.00000 0.00000 0.00000 0.00000 2.13309 A41 2.16388 0.00000 -0.00000 -0.00000 -0.00000 2.16388 A42 1.93254 0.00000 -0.00000 0.00000 -0.00000 1.93254 A43 2.10362 -0.00000 0.00000 -0.00000 -0.00000 2.10362 A44 2.24688 -0.00000 0.00000 0.00000 0.00000 2.24688 A45 1.99111 0.00000 0.00000 -0.00000 0.00000 1.99111 A46 2.08882 -0.00000 -0.00000 -0.00000 -0.00000 2.08882 A47 2.20322 0.00000 -0.00000 0.00000 0.00000 2.20322 A48 2.11581 0.00000 -0.00000 0.00000 0.00000 2.11581 A49 2.09740 0.00000 -0.00000 -0.00000 -0.00000 2.09740 A50 2.06998 -0.00000 0.00000 -0.00000 0.00000 2.06998 A51 2.11174 -0.00000 -0.00000 0.00000 -0.00000 2.11174 A52 2.09562 0.00000 -0.00000 0.00000 0.00000 2.09562 A53 2.07578 -0.00000 0.00000 -0.00000 0.00000 2.07578 A54 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A55 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A56 2.08844 0.00000 0.00000 -0.00000 0.00000 2.08844 A57 2.09651 -0.00000 -0.00000 0.00000 -0.00000 2.09651 A58 2.09960 -0.00000 -0.00000 0.00000 -0.00000 2.09960 A59 2.08707 0.00000 0.00000 -0.00000 0.00000 2.08707 A60 2.09422 -0.00000 -0.00000 0.00000 -0.00000 2.09422 A61 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A62 2.10046 -0.00000 0.00000 -0.00000 0.00000 2.10046 A63 2.11024 -0.00000 -0.00000 0.00000 -0.00000 2.11023 A64 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A65 2.09334 -0.00000 0.00000 0.00000 0.00000 2.09334 A66 2.10348 -0.00000 0.00000 -0.00000 0.00000 2.10348 A67 2.13638 0.00000 -0.00000 0.00000 -0.00000 2.13638 A68 2.04271 -0.00000 0.00000 0.00000 0.00000 2.04271 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08800 -0.00000 -0.00000 0.00000 -0.00000 2.08800 A71 2.10170 -0.00000 -0.00000 -0.00000 -0.00000 2.10170 A72 2.07117 0.00000 0.00000 -0.00000 0.00000 2.07117 A73 2.07488 0.00000 0.00000 -0.00000 0.00000 2.07488 A74 2.13713 -0.00000 -0.00000 0.00000 -0.00000 2.13713 A75 2.06317 -0.00000 0.00000 -0.00000 0.00000 2.06317 A76 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A77 2.12116 0.00000 -0.00000 -0.00000 -0.00000 2.12116 A78 2.08094 -0.00000 -0.00000 -0.00000 -0.00000 2.08094 A79 2.12087 0.00000 -0.00000 -0.00000 -0.00000 2.12087 A80 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08167 0.00000 -0.00000 0.00000 0.00000 2.08167 A82 2.05243 -0.00000 0.00000 -0.00000 -0.00000 2.05243 A83 2.14899 0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 A85 3.14315 0.00000 0.00000 0.00000 0.00000 3.14315 D1 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D2 3.13389 -0.00000 0.00000 0.00000 0.00001 3.13389 D3 0.00463 -0.00000 -0.00000 0.00000 0.00000 0.00463 D4 -3.12017 0.00000 0.00000 0.00000 0.00000 -3.12017 D5 1.19112 0.00000 0.00001 0.00001 0.00002 1.19114 D6 -0.91961 0.00000 0.00002 0.00001 0.00002 -0.91959 D7 -3.02094 0.00000 0.00002 0.00001 0.00002 -3.02092 D8 0.00973 0.00000 0.00001 -0.00001 -0.00001 0.00972 D9 3.07040 0.00000 0.00001 -0.00001 -0.00000 3.07040 D10 -0.01209 -0.00000 -0.00001 0.00001 0.00001 -0.01209 D11 3.14009 -0.00000 -0.00000 0.00001 0.00000 3.14009 D12 -3.06312 -0.00000 -0.00000 0.00001 0.00000 -3.06312 D13 0.08906 0.00000 -0.00000 -0.00000 -0.00000 0.08906 D14 -1.57677 -0.00000 -0.00001 0.00000 -0.00000 -1.57677 D15 2.56217 -0.00000 -0.00001 0.00000 -0.00001 2.56217 D16 0.52142 0.00000 -0.00001 0.00000 -0.00001 0.52141 D17 1.46583 -0.00000 -0.00001 0.00001 0.00000 1.46583 D18 -0.67841 -0.00000 -0.00001 0.00001 -0.00000 -0.67842 D19 -2.71917 -0.00000 -0.00001 0.00001 -0.00000 -2.71917 D20 -0.00471 -0.00000 -0.00001 0.00001 0.00001 -0.00471 D21 3.12913 -0.00000 -0.00000 0.00000 0.00000 3.12914 D22 -0.00215 0.00000 0.00000 -0.00001 -0.00000 -0.00216 D23 -3.13585 -0.00000 -0.00000 0.00000 0.00000 -3.13585 D24 0.00842 0.00000 0.00000 -0.00000 -0.00000 0.00841 D25 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D26 -0.00379 -0.00000 -0.00000 0.00000 0.00000 -0.00379 D27 -3.13804 0.00000 -0.00000 -0.00000 -0.00001 -3.13804 D28 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D29 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D30 0.95583 0.00000 0.00003 0.00002 0.00004 0.95587 D31 3.07584 0.00000 0.00003 0.00001 0.00004 3.07587 D32 -1.08538 0.00000 0.00002 0.00002 0.00004 -1.08534 D33 3.08411 0.00000 0.00003 0.00002 0.00005 3.08415 D34 -1.07908 0.00000 0.00003 0.00001 0.00004 -1.07903 D35 1.04290 0.00000 0.00003 0.00002 0.00004 1.04294 D36 -1.10989 0.00000 0.00003 0.00002 0.00004 -1.10984 D37 1.01012 0.00000 0.00003 0.00001 0.00004 1.01016 D38 3.13209 0.00000 0.00003 0.00002 0.00004 3.13213 D39 -1.01261 0.00000 0.00000 0.00000 0.00001 -1.01260 D40 1.12686 0.00000 0.00000 0.00000 0.00001 1.12687 D41 -3.09767 0.00000 0.00000 0.00000 0.00001 -3.09766 D42 -3.12573 -0.00000 0.00001 0.00001 0.00001 -3.12572 D43 -0.98626 0.00000 0.00001 0.00001 0.00001 -0.98625 D44 1.07239 -0.00000 0.00000 0.00000 0.00001 1.07240 D45 1.04749 -0.00000 0.00000 0.00000 0.00001 1.04750 D46 -3.09622 0.00000 0.00000 0.00000 0.00001 -3.09622 D47 -1.03757 0.00000 0.00000 0.00000 0.00001 -1.03756 D48 -0.03479 -0.00000 0.00000 -0.00000 0.00000 -0.03479 D49 -3.13752 -0.00000 0.00000 -0.00000 0.00000 -3.13752 D50 2.03930 -0.00000 0.00000 0.00000 0.00000 2.03930 D51 -1.06343 -0.00000 0.00000 0.00000 0.00000 -1.06343 D52 -2.13360 0.00000 0.00000 0.00000 0.00000 -2.13359 D53 1.04686 0.00000 0.00000 0.00000 0.00000 1.04686 D54 1.01427 -0.00000 -0.00000 0.00000 0.00000 1.01427 D55 3.11222 -0.00000 -0.00000 0.00000 0.00000 3.11222 D56 -1.07508 -0.00000 -0.00000 0.00000 0.00000 -1.07508 D57 -1.12993 -0.00000 0.00000 0.00000 0.00000 -1.12992 D58 0.96802 -0.00000 0.00000 0.00000 0.00000 0.96803 D59 3.06391 0.00000 0.00000 0.00000 0.00000 3.06391 D60 3.08607 -0.00000 -0.00000 0.00000 0.00000 3.08607 D61 -1.09917 -0.00000 -0.00000 0.00000 0.00000 -1.09917 D62 0.99672 -0.00000 -0.00000 0.00000 0.00000 0.99672 D63 2.30836 -0.00000 -0.00003 -0.00002 -0.00005 2.30831 D64 -0.84117 -0.00000 -0.00003 -0.00001 -0.00004 -0.84121 D65 -1.82751 -0.00000 -0.00003 -0.00002 -0.00005 -1.82756 D66 1.30614 -0.00000 -0.00003 -0.00002 -0.00004 1.30610 D67 0.25144 -0.00000 -0.00003 -0.00002 -0.00005 0.25140 D68 -2.89809 -0.00000 -0.00003 -0.00001 -0.00004 -2.89813 D69 -0.00782 0.00000 0.00000 -0.00000 0.00000 -0.00782 D70 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D71 3.11523 -0.00000 -0.00000 0.00000 -0.00000 3.11523 D72 -0.01625 -0.00000 -0.00000 0.00000 -0.00000 -0.01625 D73 3.00631 -0.00000 -0.00001 0.00001 -0.00000 3.00631 D74 -0.13786 -0.00000 -0.00001 0.00001 -0.00000 -0.13786 D75 -0.14591 -0.00000 -0.00001 0.00001 -0.00000 -0.14592 D76 2.99310 -0.00000 -0.00001 0.00001 -0.00000 2.99310 D77 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D78 -0.01941 -0.00000 -0.00000 0.00000 -0.00000 -0.01941 D79 -0.00535 0.00000 -0.00000 0.00000 -0.00000 -0.00535 D80 3.12472 -0.00000 -0.00000 0.00000 -0.00000 3.12472 D81 -3.13508 0.00000 0.00000 -0.00000 0.00000 -3.13508 D82 0.00020 -0.00000 0.00000 -0.00000 0.00000 0.00020 D83 0.00400 0.00000 0.00000 -0.00000 0.00000 0.00400 D84 3.13928 -0.00000 0.00000 -0.00000 0.00000 3.13928 D85 0.00275 -0.00000 0.00000 -0.00000 0.00000 0.00275 D86 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D87 -3.12745 -0.00000 0.00000 -0.00000 0.00000 -3.12745 D88 0.00891 -0.00000 0.00000 -0.00000 0.00000 0.00891 D89 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D90 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D91 0.00516 0.00000 0.00000 -0.00000 0.00000 0.00516 D92 -3.13512 0.00000 0.00000 -0.00000 -0.00000 -3.13512 D93 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D94 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D95 -0.00260 -0.00000 -0.00000 0.00000 -0.00000 -0.00260 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D98 -3.13531 0.00000 0.00000 -0.00000 0.00000 -3.13530 D99 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13987 D100 0.00464 0.00000 -0.00000 0.00000 -0.00000 0.00464 D101 -3.10467 0.00000 -0.00000 0.00000 -0.00000 -3.10467 D102 0.02630 0.00000 -0.00000 -0.00000 -0.00000 0.02630 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D105 -0.02257 -0.00000 0.00000 0.00000 0.00000 -0.02257 D106 3.10359 -0.00000 0.00000 -0.00000 0.00000 3.10359 D107 -3.12658 -0.00000 0.00000 0.00000 0.00000 -3.12658 D108 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D109 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D110 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D111 0.00972 0.00000 -0.00000 0.00000 -0.00000 0.00972 D112 -3.13034 0.00000 -0.00000 0.00000 -0.00000 -3.13034 D113 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D114 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D116 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 0.00000 -0.00000 -0.00000 -0.00000 3.13983 D119 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D120 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D121 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12652 D122 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D123 -0.01286 0.00000 -0.00000 -0.00000 -0.00000 -0.01286 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.269553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937760 8.032484 6.702996 2 9 0 -2.025749 10.800183 2.879813 3 9 0 2.343460 9.523446 -0.077917 4 8 0 1.114492 8.395784 4.410679 5 7 0 1.137569 11.172857 5.045428 6 7 0 2.196850 10.902039 5.852405 7 7 0 2.707156 12.561588 4.380206 8 7 0 -0.473089 7.344032 6.498480 9 7 0 3.683647 4.168804 12.060724 10 6 0 3.100443 11.764969 5.408830 11 6 0 1.466848 12.152799 4.176360 12 6 0 -0.069191 10.381841 5.128951 13 6 0 -0.038800 9.165500 4.168658 14 6 0 -1.325175 8.302117 4.376563 15 6 0 -1.316776 7.079573 3.458944 16 6 0 -1.448034 7.873003 5.808629 17 6 0 -2.168541 7.340714 8.068538 18 6 0 -0.856969 7.038137 7.786997 19 6 0 2.911938 4.660488 11.333478 20 6 0 0.108248 6.433833 8.706726 21 6 0 -0.194121 6.256947 10.066137 22 6 0 0.718241 5.676779 10.929255 23 6 0 1.969331 5.258350 10.448356 24 6 0 2.284339 5.434423 9.092830 25 6 0 1.362499 6.015026 8.237609 26 6 0 0.053226 9.654161 2.732152 27 6 0 1.166607 9.346416 1.948698 28 6 0 1.258499 9.835048 0.654113 29 6 0 0.275336 10.633144 0.088424 30 6 0 -0.839851 10.947314 0.857885 31 6 0 -0.929447 10.457628 2.150755 32 1 0 4.083634 11.823246 5.854998 33 1 0 0.775911 12.531996 3.434721 34 1 0 1.001290 7.993389 5.289387 35 1 0 -2.190997 8.926127 4.134577 36 1 0 -2.717256 7.181595 8.985577 37 1 0 -1.151593 6.586696 10.457898 38 1 0 0.475614 5.546732 11.978565 39 1 0 3.250941 5.112437 8.720035 40 1 0 1.604660 6.145436 7.188510 41 1 0 1.958670 8.734433 2.361086 42 1 0 0.384736 10.997590 -0.926356 43 1 0 -1.639409 11.568160 0.469936 44 1 0 -0.929111 11.020717 4.913623 45 1 0 -0.145032 10.035573 6.162344 46 1 0 -0.428021 6.473045 3.647667 47 1 0 -2.201799 6.461340 3.626258 48 1 0 -1.306822 7.385073 2.409434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807145 0.000000 3 F 8.723247 5.428464 0.000000 4 O 4.669845 4.240967 4.788473 0.000000 5 N 5.405347 3.851670 5.515741 2.848785 0.000000 6 N 5.943237 5.164980 6.090216 3.087295 1.358907 7 N 7.600869 5.268218 5.407166 4.459981 2.198794 8 N 2.567177 5.239321 7.478756 2.825864 4.400623 9 N 9.352877 12.683119 13.334725 9.109945 10.234923 10 C 7.215691 5.796946 5.975102 4.036300 2.082193 11 C 6.539224 3.963438 5.077482 3.780770 1.350551 12 C 4.028124 3.010275 5.802518 2.421042 1.445321 13 C 4.013796 2.877721 4.882283 1.407522 2.486374 14 C 2.843487 2.995229 5.898553 2.441703 3.841047 15 C 3.749600 3.831576 5.646170 2.923914 5.029486 16 C 1.744881 4.180921 7.193804 2.965485 4.261086 17 C 1.713169 6.237882 9.564894 5.027068 5.895327 18 C 2.548230 6.292813 8.847394 4.138766 5.346989 19 C 8.187227 11.555997 12.417386 8.068978 9.224907 20 C 3.981053 7.587613 9.576630 4.828851 6.076426 21 C 4.689436 8.697074 10.954961 6.186380 7.151719 22 C 6.064401 9.928357 11.772682 7.074026 8.062390 23 C 6.767798 10.195853 11.363690 6.857681 8.053872 24 C 6.303296 9.271991 10.041226 5.662221 7.115207 25 C 4.991733 7.942539 9.078506 4.513858 6.069912 26 C 5.229095 2.378509 3.627499 2.351011 2.972118 27 C 6.416821 3.629263 2.350212 2.639652 3.595340 28 C 7.579367 4.083076 1.345402 4.025420 4.592168 29 C 7.799998 3.621429 2.352921 4.938810 5.060299 30 C 6.860231 2.348658 3.610623 4.790835 4.636440 31 C 5.535119 1.360422 4.068366 3.679150 3.628119 32 H 8.024272 6.871896 6.596724 4.759135 3.123733 33 H 6.687195 3.340120 4.883361 4.263260 2.138325 34 H 4.185204 4.779865 5.740248 0.973070 3.191725 35 H 2.820111 2.261377 6.217974 3.359130 4.117864 36 H 2.445978 7.131108 10.641524 6.089847 6.805485 37 H 4.402271 8.714643 11.482304 6.706475 7.454393 38 H 6.757346 10.800132 12.832064 8.111607 8.953204 39 H 7.134083 9.710927 9.883546 5.823687 7.395794 40 H 4.942697 7.308311 8.047219 3.608418 5.485065 41 H 6.581788 4.517964 2.592169 2.242354 3.718308 42 H 8.833903 4.509582 2.594138 5.982130 6.021602 43 H 7.282702 2.558624 4.510460 5.759982 5.366843 44 H 4.020704 2.321128 6.153618 3.364453 2.076460 45 H 3.479080 3.859629 6.737635 2.709915 2.045967 46 H 4.250374 4.676158 5.555720 2.580398 5.147140 47 H 3.532202 4.406102 6.614892 3.918568 5.946749 48 H 4.638294 3.521518 4.907558 3.299890 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495042 6.467143 0.000000 9 N 9.278483 11.418525 7.635383 0.000000 10 C 1.325853 1.359171 5.788104 10.113829 0.000000 11 C 2.215046 1.321751 5.681534 11.437725 2.082793 12 C 2.434940 3.608326 3.356639 10.036687 3.469575 13 C 3.293737 4.372464 2.989050 10.055261 4.260295 14 C 4.619780 5.865390 2.479215 10.060760 5.713406 15 C 5.717121 6.862452 3.165521 10.366649 6.728062 16 C 4.739425 6.425638 1.306225 8.896287 5.999656 17 C 6.054000 8.039511 2.310769 7.761873 7.376331 18 C 5.291332 7.403899 1.378845 6.864037 6.607550 19 C 8.337294 10.526980 6.483596 1.168834 9.252601 20 C 5.698620 7.938670 2.458204 5.400290 6.946247 21 C 6.711867 8.971941 3.740021 4.834853 7.929878 22 C 7.433979 9.708060 4.881677 3.513949 8.556637 23 C 7.281879 9.523871 5.090875 2.593399 8.307366 24 C 6.356323 8.554770 4.240362 3.516852 7.369783 25 C 5.501658 7.716550 2.856608 4.838643 6.639599 26 C 3.986013 4.267617 4.449599 11.414524 4.572269 27 C 4.326695 4.315420 5.234372 11.635988 4.643450 28 C 5.388990 4.839049 6.584845 12.965278 5.452035 29 C 6.081776 5.296418 7.243425 14.026412 6.129354 30 C 5.845411 5.252988 6.703317 13.853296 6.074996 31 C 4.865537 4.756257 5.367071 12.611004 5.344549 32 H 2.099663 2.148221 6.421927 9.862124 1.081262 33 H 3.243613 2.150471 6.153177 12.361466 3.144660 34 H 3.194777 4.960346 2.014289 8.226390 4.318047 35 H 5.109634 6.104819 3.322991 10.952961 6.138573 36 H 6.914254 8.920651 3.353852 7.713948 8.224722 37 H 7.144566 9.355620 4.087900 5.638687 8.389720 38 H 8.316959 10.579369 5.844798 3.492407 9.419003 39 H 6.546290 8.638268 4.876855 3.498268 7.432557 40 H 4.976057 7.090069 2.495960 5.654001 6.081429 41 H 4.116377 4.391377 4.996468 10.858337 4.447082 42 H 7.017442 5.999944 8.319407 15.039261 6.935310 43 H 6.643159 5.930408 7.452979 14.745567 6.848182 44 H 3.266041 3.985129 4.029608 10.922788 4.127523 45 H 2.516195 4.206156 2.732215 9.157983 3.753891 46 H 5.600608 6.887402 2.981239 9.643385 6.599713 47 H 6.635032 7.866340 3.466590 10.537286 7.708425 48 H 6.041425 6.840488 4.173379 11.331220 6.899554 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345294 1.550024 0.000000 14 C 4.760591 2.543391 1.563143 0.000000 15 C 5.831027 3.905173 2.547157 1.528630 0.000000 16 C 5.429317 2.942352 2.519125 1.500015 2.483501 17 C 7.177831 4.721959 4.803614 3.907203 4.694896 18 C 6.678068 4.343519 4.276383 3.667141 4.352606 19 C 10.461708 8.950819 8.963071 8.922626 9.259713 20 C 7.421360 5.330922 5.298839 4.929046 5.476029 21 C 8.497609 6.434762 6.577542 6.150874 6.752189 22 C 9.386205 7.510073 7.645258 7.348859 7.868588 23 C 9.334016 7.661710 7.663747 7.548838 7.935189 24 C 8.365198 6.762277 6.600408 6.595107 6.885871 25 C 7.360495 5.548204 5.333431 5.230875 5.580986 26 C 3.213604 2.507818 1.520134 2.536159 3.005601 27 C 3.595609 3.565573 2.532579 3.632364 3.686002 28 C 4.221564 4.699566 3.805694 4.783501 4.700188 29 C 4.521092 5.058534 4.347524 5.136483 5.150058 30 C 4.217384 4.376720 3.844185 4.428735 4.685337 31 C 3.566358 3.100877 2.556322 3.123628 3.643164 32 H 3.126340 4.455418 5.186697 6.621128 7.576803 33 H 1.082226 2.864922 3.540582 4.815964 5.840278 34 H 4.330850 2.622284 1.926568 2.518134 3.091765 35 H 4.877805 2.758613 2.165736 1.094346 2.151861 36 H 8.083821 5.668102 5.857705 4.943325 5.702229 37 H 8.791783 6.631169 6.887894 6.321032 7.018232 38 H 10.271177 8.401923 8.622920 8.284046 8.840034 39 H 8.567069 7.189282 6.925659 7.069699 7.239664 40 H 6.721640 4.999069 4.576162 4.598071 4.828774 41 H 3.901581 3.806212 2.728190 3.877201 3.830457 42 H 5.342582 6.103437 5.430940 6.189533 6.121835 43 H 4.871161 5.057604 4.692043 5.101717 5.402377 44 H 2.750597 1.092699 2.188483 2.799301 4.218886 45 H 3.320381 1.092499 2.177865 2.754382 4.173643 46 H 6.010794 4.195432 2.769880 2.163719 1.092418 47 H 6.793695 4.709187 3.505031 2.172531 1.092461 48 H 5.791933 4.231799 2.805827 2.170461 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498821 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537441 4.950885 3.760972 2.452215 2.425545 25 C 4.153446 3.775484 2.485125 3.717518 1.403074 26 C 3.858888 6.226179 5.763983 10.348518 6.787421 27 C 4.889412 7.252481 6.596116 10.633823 7.434662 28 C 6.143612 8.540492 7.948330 11.981601 8.816798 29 C 6.580967 8.971892 8.571710 13.002905 9.588392 30 C 5.859277 8.171076 7.955787 12.780381 9.103554 31 C 4.508798 6.802254 6.592829 11.518918 7.761990 32 H 6.797493 8.005157 7.144190 9.093498 7.278861 33 H 5.682216 7.555889 7.196603 11.354013 8.088721 34 H 2.506649 4.265852 3.256330 7.161692 3.861081 35 H 2.112703 4.241472 4.322535 9.801010 5.692328 36 H 3.490267 1.080448 2.217621 6.599731 2.936048 37 H 4.833029 2.704029 2.724760 4.581397 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178784 5.895800 4.631825 2.673811 3.409221 40 H 3.769284 4.054650 2.686023 4.592908 2.151140 41 H 4.922727 7.179925 6.343954 9.899978 6.998855 42 H 7.647360 10.039924 9.650991 14.030294 10.663048 43 H 6.495571 8.711488 8.641337 13.654568 9.862065 44 H 3.313370 5.003209 4.911459 9.819405 6.041792 45 H 2.549438 3.871748 3.482955 8.060846 4.417076 46 H 2.769489 4.829737 4.199688 8.573936 5.087554 47 H 2.706234 4.528604 4.410557 9.423090 5.581060 48 H 3.436938 5.724507 5.407487 10.240110 6.524045 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086383 9.135334 9.084846 7.952502 6.728117 27 C 8.791428 9.711728 9.465772 8.221413 7.119475 28 C 10.173451 11.097821 10.834143 9.572345 8.491925 29 C 10.905331 11.928342 11.793482 10.589718 9.429642 30 C 10.354149 11.473390 11.499258 10.390710 9.145388 31 C 8.991090 10.130818 10.212032 9.151690 7.876517 32 H 8.186364 8.651764 8.286560 7.384990 6.842282 33 H 9.181116 10.157036 10.174540 9.201364 8.116817 34 H 5.221262 6.103680 5.918826 4.760326 3.568810 35 H 6.804075 8.074006 8.403852 7.536902 6.159278 36 H 2.896341 4.224334 5.272826 5.299062 4.308682 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407574 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374978 9.181582 8.802682 7.504166 6.502624 42 H 11.985144 12.999145 12.838766 11.616429 10.476651 43 H 11.062771 12.233734 12.345265 11.285957 10.009270 44 H 7.055644 8.213360 8.499360 7.681062 6.430964 45 H 5.433234 6.516730 6.757388 5.971614 4.769085 46 H 6.426365 7.414141 7.312466 6.171340 4.948061 47 H 6.748673 7.904172 8.086194 7.145866 5.845338 48 H 7.818943 8.922247 8.937583 7.833853 6.555145 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540874 5.468356 6.243679 7.012336 7.069590 33 H 3.049232 3.536782 3.903614 3.879938 3.429576 34 H 3.193187 3.608076 4.994360 5.877528 5.635040 35 H 2.744698 4.028426 4.983853 5.036672 4.080135 36 H 7.272859 8.323971 9.605245 10.001406 9.152303 37 H 8.399291 9.241028 10.605402 11.222115 10.548574 38 H 10.126478 10.747711 12.134487 12.933954 12.432468 39 H 8.167459 8.253607 9.556776 10.669449 10.611021 40 H 5.880241 6.155793 7.512084 8.503990 8.313271 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755227 3.998262 4.933039 4.988331 4.057384 45 H 3.457022 4.466558 5.687769 6.117704 5.426907 46 H 3.345036 3.699404 4.807159 5.519904 5.288815 47 H 4.009822 4.741733 5.673554 6.004699 5.444516 48 H 2.665078 3.190141 3.957828 4.294215 3.913429 31 32 33 34 35 31 C 0.000000 32 H 6.381012 0.000000 33 H 2.976545 4.159460 0.000000 34 H 4.432971 4.948592 4.908110 0.000000 35 H 2.805807 7.122088 4.721719 3.520551 0.000000 36 H 7.787390 8.808947 8.464101 5.305507 5.181943 37 H 9.167448 8.718701 9.401430 5.772971 6.821854 38 H 11.075963 9.482115 11.039990 7.141958 8.947585 39 H 9.444689 7.344166 9.439819 5.012999 8.073744 40 H 7.098991 6.337278 7.454255 2.717656 5.609435 41 H 3.369697 5.124809 4.119842 3.168702 4.516830 42 H 3.389285 7.768547 4.639657 6.931149 6.044701 43 H 2.135996 7.862391 3.943691 6.555867 4.551284 44 H 2.819665 5.163125 2.716287 3.610037 2.566433 45 H 4.109292 4.601288 3.810537 2.499325 3.086856 46 H 4.285916 7.338391 6.181075 2.655112 3.059866 47 H 4.445932 8.557102 6.764341 3.920836 2.516681 48 H 3.106433 7.786290 5.646221 3.740529 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230008 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322286 4.957410 4.302217 0.000000 40 H 4.793958 4.298900 4.957602 2.474448 0.000000 41 H 8.255875 8.935596 10.239961 7.431356 5.489285 42 H 11.064835 12.305184 14.009179 11.657745 9.533240 43 H 9.639494 11.171944 13.159767 11.560969 9.223294 44 H 5.875128 7.102748 9.047164 8.177370 5.946720 45 H 4.767827 5.599974 7.373149 6.504743 4.387210 46 H 5.851147 6.849506 8.430805 6.412092 4.095936 47 H 5.432012 6.913028 8.818508 7.582775 5.222889 48 H 6.728772 8.089455 9.905798 8.109362 5.731753 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481274 5.985991 4.533274 0.000000 45 H 4.535205 7.173270 6.081570 1.773300 0.000000 46 H 3.530645 6.484887 6.125817 4.747111 4.369816 47 H 4.906844 6.927772 6.029782 4.905606 4.841195 48 H 3.533631 5.199918 4.622822 4.430749 4.739118 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372166 0.0717848 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7397600475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-8519.chk" B after Tr= -0.000013 0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000041 0.000018 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3411 1976. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2200 1149. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 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 0.000000204 -0.000002278 -0.000000470 2 9 -0.000001010 -0.000000586 0.000000553 3 9 -0.000000089 0.000002852 0.000000484 4 8 0.000000316 0.000000787 0.000000018 5 7 -0.000001845 0.000001126 0.000001171 6 7 -0.000001004 0.000000259 0.000000239 7 7 -0.000002313 0.000001615 0.000001441 8 7 0.000000568 -0.000000786 -0.000000440 9 7 0.000001888 -0.000000155 -0.000001069 10 6 -0.000001894 0.000002018 0.000001758 11 6 -0.000001795 0.000000600 0.000000846 12 6 -0.000001064 -0.000000013 0.000000621 13 6 -0.000000214 0.000000259 0.000000163 14 6 0.000000224 -0.000000515 -0.000000188 15 6 0.000000940 -0.000000318 -0.000000587 16 6 0.000000209 -0.000001135 -0.000000354 17 6 0.000000446 -0.000002211 -0.000000602 18 6 0.000000668 -0.000001428 -0.000000489 19 6 0.000001743 -0.000000415 -0.000000912 20 6 0.000000906 -0.000001136 -0.000000665 21 6 0.000000881 -0.000001709 -0.000000799 22 6 0.000001065 -0.000001456 -0.000000847 23 6 0.000001409 -0.000000617 -0.000000886 24 6 0.000001421 -0.000000007 -0.000000861 25 6 0.000001141 -0.000000278 -0.000000696 26 6 -0.000000500 0.000000773 0.000000341 27 6 -0.000000136 0.000001549 0.000000332 28 6 -0.000000337 0.000002042 0.000000417 29 6 -0.000000779 0.000001635 0.000000680 30 6 -0.000000932 0.000000729 0.000000680 31 6 -0.000000802 0.000000361 0.000000455 32 1 -0.000001878 0.000002018 0.000001379 33 1 -0.000002042 0.000000839 0.000001323 34 1 0.000000373 0.000000401 -0.000000049 35 1 -0.000000124 -0.000000995 -0.000000089 36 1 0.000000448 -0.000002822 -0.000000633 37 1 0.000000658 -0.000002384 -0.000000728 38 1 0.000001119 -0.000001951 -0.000000881 39 1 0.000001671 0.000000626 -0.000000814 40 1 0.000001202 0.000000179 -0.000000629 41 1 0.000000167 0.000001867 0.000000214 42 1 -0.000000844 0.000002002 0.000000789 43 1 -0.000001269 0.000000416 0.000000790 44 1 -0.000001387 -0.000000524 0.000000614 45 1 -0.000000969 -0.000000551 0.000000434 46 1 0.000001318 0.000000138 -0.000000700 47 1 0.000001334 -0.000000842 -0.000000853 48 1 0.000000908 0.000000023 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000070 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= -7.00D-11 DEPred=-2.27D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00224 0.00331 0.00407 0.00710 Eigenvalues --- 0.00877 0.00959 0.01206 0.01261 0.01630 Eigenvalues --- 0.01636 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02214 0.02215 0.02232 Eigenvalues --- 0.02238 0.02254 0.02258 0.02271 0.02346 Eigenvalues --- 0.02354 0.02446 0.02999 0.03344 0.04052 Eigenvalues --- 0.04430 0.04666 0.04977 0.05035 0.05346 Eigenvalues --- 0.05553 0.05648 0.05934 0.06589 0.06776 Eigenvalues --- 0.07574 0.08374 0.08805 0.09549 0.12729 Eigenvalues --- 0.15345 0.15651 0.15876 0.15977 0.15995 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16024 0.16048 0.16188 0.16480 0.16864 Eigenvalues --- 0.19175 0.19451 0.20600 0.22037 0.22195 Eigenvalues --- 0.22622 0.22974 0.23260 0.23448 0.24209 Eigenvalues --- 0.24450 0.24638 0.24861 0.24953 0.24996 Eigenvalues --- 0.25107 0.25248 0.26010 0.26089 0.26430 Eigenvalues --- 0.28242 0.29553 0.29901 0.29968 0.31470 Eigenvalues --- 0.33606 0.33988 0.34301 0.34491 0.34549 Eigenvalues --- 0.34606 0.34869 0.34990 0.35306 0.35394 Eigenvalues --- 0.35429 0.35481 0.35486 0.35527 0.35580 Eigenvalues --- 0.35760 0.36004 0.36540 0.37295 0.38401 Eigenvalues --- 0.38847 0.39740 0.41577 0.42191 0.42284 Eigenvalues --- 0.43038 0.43480 0.45205 0.45419 0.46494 Eigenvalues --- 0.46616 0.46838 0.46982 0.47243 0.47598 Eigenvalues --- 0.47918 0.49462 0.49673 0.50347 0.51531 Eigenvalues --- 0.52047 0.53435 0.53684 0.54993 0.58372 Eigenvalues --- 0.63591 0.66880 1.22621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.08670579D-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= 1.65575542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 -0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 -0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 -0.00000 0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 0.00000 0.00000 0.00000 0.00000 2.46841 R14 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 0.00000 0.00000 0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 -0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 0.00000 0.00000 -0.00000 -0.00000 2.95391 R22 2.87264 -0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 0.00000 0.00000 0.00000 0.00000 2.83462 R25 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 0.00000 0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62092 -0.00000 0.00000 0.00000 0.00000 2.62092 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 0.00000 0.00000 0.00000 0.00000 1.55910 A2 1.86095 0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 -0.00000 0.00000 0.00000 0.00000 2.26252 A6 1.77508 0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A11 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A12 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14071 -0.00000 0.00000 -0.00000 -0.00000 2.14071 A14 2.20983 0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A17 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A20 1.89345 -0.00000 0.00000 0.00000 0.00000 1.89345 A21 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A22 1.92770 0.00000 0.00000 0.00000 0.00000 1.92771 A23 1.86364 0.00000 0.00000 0.00000 0.00000 1.86364 A24 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A25 1.91175 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A26 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A27 1.93625 -0.00000 0.00000 0.00000 0.00000 1.93625 A28 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A29 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A30 1.92277 -0.00000 0.00000 -0.00000 -0.00000 1.92277 A31 1.90461 0.00000 0.00000 -0.00000 -0.00000 1.90461 A32 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A33 1.92283 -0.00000 0.00000 -0.00000 -0.00000 1.92283 A34 1.93500 -0.00000 0.00000 -0.00000 -0.00000 1.93500 A35 1.93144 0.00000 0.00000 -0.00000 -0.00000 1.93144 A36 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A37 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A38 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A39 1.98619 -0.00000 0.00000 -0.00000 -0.00000 1.98619 A40 2.13309 0.00000 0.00000 -0.00000 -0.00000 2.13309 A41 2.16388 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.93254 -0.00000 0.00000 -0.00000 -0.00000 1.93254 A43 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A44 2.24688 -0.00000 0.00000 -0.00000 -0.00000 2.24688 A45 1.99111 -0.00000 0.00000 0.00000 0.00000 1.99111 A46 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A47 2.20322 -0.00000 0.00000 -0.00000 -0.00000 2.20322 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 A51 2.11174 0.00000 0.00000 -0.00000 -0.00000 2.11174 A52 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A53 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A54 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A55 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A56 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A57 2.09651 0.00000 0.00000 -0.00000 -0.00000 2.09651 A58 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A59 2.08707 -0.00000 0.00000 0.00000 0.00000 2.08707 A60 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A61 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A62 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A63 2.11023 -0.00000 0.00000 -0.00000 -0.00000 2.11023 A64 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A65 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A66 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A67 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A68 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A69 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A70 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A71 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A72 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A73 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A74 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.12116 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.434924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937765 8.032469 6.702991 2 9 0 -2.025751 10.800183 2.879816 3 9 0 2.343454 9.523447 -0.077922 4 8 0 1.114492 8.395784 4.410677 5 7 0 1.137575 11.172851 5.045430 6 7 0 2.196849 10.902028 5.852413 7 7 0 2.707171 12.561575 4.380217 8 7 0 -0.473088 7.344035 6.498479 9 7 0 3.683653 4.168820 12.060727 10 6 0 3.100446 11.764960 5.408850 11 6 0 1.466866 12.152784 4.176358 12 6 0 -0.069191 10.381842 5.128949 13 6 0 -0.038801 9.165500 4.168656 14 6 0 -1.325177 8.302119 4.376563 15 6 0 -1.316782 7.079577 3.458940 16 6 0 -1.448035 7.873002 5.808627 17 6 0 -2.168545 7.340701 8.068533 18 6 0 -0.856970 7.038134 7.786995 19 6 0 2.911943 4.660501 11.333480 20 6 0 0.108248 6.433834 8.706725 21 6 0 -0.194121 6.256947 10.066135 22 6 0 0.718242 5.676783 10.929255 23 6 0 1.969334 5.258359 10.448357 24 6 0 2.284343 5.434432 9.092831 25 6 0 1.362501 6.015032 8.237609 26 6 0 0.053224 9.654162 2.732151 27 6 0 1.166604 9.346417 1.948696 28 6 0 1.258494 9.835049 0.654110 29 6 0 0.275330 10.633145 0.088423 30 6 0 -0.839856 10.947315 0.857886 31 6 0 -0.929450 10.457629 2.150756 32 1 0 4.083633 11.823236 5.855028 33 1 0 0.775937 12.531981 3.434711 34 1 0 1.001293 7.993391 5.289387 35 1 0 -2.190998 8.926131 4.134580 36 1 0 -2.717261 7.181575 8.985570 37 1 0 -1.151595 6.586693 10.457896 38 1 0 0.475614 5.546735 11.978565 39 1 0 3.250946 5.112450 8.720037 40 1 0 1.604663 6.145442 7.188510 41 1 0 1.958667 8.734433 2.361081 42 1 0 0.384728 10.997592 -0.926357 43 1 0 -1.639414 11.568162 0.469939 44 1 0 -0.929106 11.020723 4.913615 45 1 0 -0.145039 10.035575 6.162341 46 1 0 -0.428027 6.473048 3.647658 47 1 0 -2.201806 6.461345 3.626256 48 1 0 -1.306832 7.385080 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807148 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669849 4.240966 4.788475 0.000000 5 N 5.405358 3.851674 5.515743 2.848779 0.000000 6 N 5.943241 5.164983 6.090226 3.087290 1.358907 7 N 7.600880 5.268231 5.407173 4.459974 2.198794 8 N 2.567177 5.239317 7.478757 2.825864 4.400616 9 N 9.352876 12.683114 13.334727 9.109944 10.234908 10 C 7.215697 5.796956 5.975123 4.036299 2.082193 11 C 6.539239 3.963448 5.077472 3.780757 1.350551 12 C 4.028136 3.010271 5.802517 2.421042 1.445321 13 C 4.013802 2.877719 4.882283 1.407522 2.486373 14 C 2.843487 2.995225 5.898553 2.441704 3.841045 15 C 3.749593 3.831570 5.646169 2.923918 5.029484 16 C 1.744881 4.180919 7.193804 2.965487 4.261086 17 C 1.713169 6.237883 9.564896 5.027071 5.895333 18 C 2.548230 6.292810 8.847396 4.138768 5.346987 19 C 8.187227 11.555992 12.417388 8.068977 9.224894 20 C 3.981053 7.587609 9.576632 4.828851 6.076419 21 C 4.689435 8.697071 10.954963 6.186381 7.151714 22 C 6.064401 9.928353 11.772684 7.074026 8.062382 23 C 6.767798 10.195849 11.363692 6.857680 8.053860 24 C 6.303296 9.271987 10.041228 5.662219 7.115194 25 C 4.991733 7.942535 9.078508 4.513857 6.069901 26 C 5.229099 2.378509 3.627499 2.351011 2.972119 27 C 6.416823 3.629263 2.350212 2.639653 3.595340 28 C 7.579369 4.083076 1.345401 4.025421 4.592170 29 C 7.800000 3.621429 2.352921 4.938811 5.060303 30 C 6.860233 2.348658 3.610623 4.790835 4.636444 31 C 5.535122 1.360422 4.068366 3.679150 3.628122 32 H 8.024275 6.871906 6.596754 4.759136 3.123733 33 H 6.687215 3.340132 4.883336 4.263244 2.138325 34 H 4.185210 4.779864 5.740250 0.973070 3.191716 35 H 2.820111 2.261373 6.217975 3.359131 4.117863 36 H 2.445978 7.131110 10.641526 6.089851 6.805494 37 H 4.402270 8.714639 11.482306 6.706476 7.454390 38 H 6.757345 10.800128 12.832066 8.111607 8.953196 39 H 7.134083 9.710922 9.883548 5.823685 7.395778 40 H 4.942697 7.308308 8.047221 3.608416 5.485053 41 H 6.581791 4.517963 2.592169 2.242355 3.718306 42 H 8.833904 4.509582 2.594138 5.982131 6.021606 43 H 7.282704 2.558624 4.510460 5.759982 5.366848 44 H 4.020726 2.321122 6.153611 3.364453 2.076460 45 H 3.479089 3.859621 6.737637 2.709919 2.045968 46 H 4.250369 4.676152 5.555717 2.580402 5.147137 47 H 3.532190 4.406096 6.614891 3.918571 5.946747 48 H 4.638287 3.521510 4.907558 3.299896 5.222147 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495029 6.467133 0.000000 9 N 9.278461 11.418497 7.635384 0.000000 10 C 1.325853 1.359171 5.788092 10.113799 0.000000 11 C 2.215046 1.321751 5.681526 11.437705 2.082793 12 C 2.434939 3.608326 3.356638 10.036684 3.469575 13 C 3.293736 4.372464 2.989049 10.055259 4.260298 14 C 4.619776 5.865391 2.479216 10.060761 5.713407 15 C 5.717119 6.862453 3.165526 10.366657 6.728065 16 C 4.739420 6.425637 1.306225 8.896287 5.999653 17 C 6.053999 8.039515 2.310769 7.761872 7.376330 18 C 5.291323 7.403893 1.378845 6.864037 6.607541 19 C 8.337273 10.526954 6.483597 1.168834 9.252573 20 C 5.698606 7.938657 2.458204 5.400290 6.946231 21 C 6.711853 8.971928 3.740020 4.834853 7.929860 22 C 7.433962 9.708043 4.881677 3.513950 8.556615 23 C 7.281859 9.523848 5.090875 2.593399 8.307340 24 C 6.356302 8.554746 4.240362 3.516852 7.369757 25 C 5.501639 7.716530 2.856608 4.838643 6.639578 26 C 3.986017 4.267623 4.449598 11.414522 4.572280 27 C 4.326701 4.315425 5.234372 11.635988 4.643465 28 C 5.388999 4.839058 6.584845 12.965279 5.452054 29 C 6.081785 5.296432 7.243424 14.026412 6.129374 30 C 5.845419 5.253004 6.703315 13.853294 6.075013 31 C 4.865542 4.756269 5.367069 12.611001 5.344563 32 H 2.099663 2.148222 6.421914 9.862087 1.081262 33 H 3.243612 2.150471 6.153172 12.361449 3.144660 34 H 3.194765 4.960334 2.014291 8.226387 4.318037 35 H 5.109630 6.104822 3.322990 10.952960 6.138574 36 H 6.914255 8.920658 3.353852 7.713947 8.224722 37 H 7.144555 9.355611 4.087899 5.638688 8.389705 38 H 8.316943 10.579353 5.844797 3.492408 9.418981 39 H 6.546266 8.638240 4.876856 3.498268 7.432529 40 H 4.976038 7.090049 2.495961 5.654001 6.081409 41 H 4.116381 4.391376 4.996469 10.858339 4.447094 42 H 7.017452 5.999960 8.319407 15.039261 6.935332 43 H 6.643167 5.930426 7.452977 14.745564 6.848200 44 H 3.266041 3.985129 4.029613 10.922789 4.127522 45 H 2.516194 4.206155 2.732214 9.157983 3.753890 46 H 5.600605 6.887399 2.981246 9.643396 6.599716 47 H 6.635029 7.866341 3.466594 10.537295 7.708427 48 H 6.041426 6.840491 4.173383 11.331230 6.899562 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345289 1.550024 0.000000 14 C 4.760589 2.543391 1.563143 0.000000 15 C 5.831022 3.905172 2.547157 1.528630 0.000000 16 C 5.429318 2.942356 2.519126 1.500015 2.483501 17 C 7.177840 4.721968 4.803617 3.907203 4.694894 18 C 6.678066 4.343523 4.276384 3.667141 4.352608 19 C 10.461690 8.950816 8.963069 8.922627 9.259720 20 C 7.421352 5.330922 5.298838 4.929047 5.476033 21 C 8.497603 6.434763 6.577542 6.150874 6.752193 22 C 9.386195 7.510072 7.645257 7.348859 7.868593 23 C 9.334000 7.661708 7.663746 7.548839 7.935197 24 C 8.365180 6.762274 6.600406 6.595108 6.885879 25 C 7.360479 5.548202 5.333429 5.230876 5.580994 26 C 3.213601 2.507817 1.520134 2.536158 3.005600 27 C 3.595600 3.565572 2.532579 3.632364 3.686002 28 C 4.221557 4.699565 3.805694 4.783501 4.700186 29 C 4.521092 5.058532 4.347524 5.136482 5.150054 30 C 4.217389 4.376718 3.844184 4.428734 4.685333 31 C 3.566363 3.100874 2.556321 3.123626 3.643159 32 H 3.126341 4.455418 5.186701 6.621129 7.576809 33 H 1.082226 2.864922 3.540574 4.815962 5.840271 34 H 4.330836 2.622284 1.926569 2.518138 3.091773 35 H 4.877807 2.758610 2.165736 1.094346 2.151861 36 H 8.083833 5.668114 5.857710 4.943325 5.702226 37 H 8.791782 6.631171 6.887894 6.321031 7.018233 38 H 10.271168 8.401923 8.622920 8.284046 8.840039 39 H 8.567046 7.189278 6.925656 7.069700 7.239673 40 H 6.721623 4.999067 4.576160 4.598072 4.828783 41 H 3.901567 3.806213 2.728191 3.877201 3.830458 42 H 5.342583 6.103435 5.430939 6.189532 6.121831 43 H 4.871170 5.057601 4.692042 5.101714 5.402372 44 H 2.750599 1.092699 2.188483 2.799304 4.218886 45 H 3.320383 1.092499 2.177865 2.754379 4.173642 46 H 6.010786 4.195433 2.769879 2.163719 1.092418 47 H 6.793692 4.709186 3.505031 2.172530 1.092461 48 H 5.791928 4.231798 2.805828 2.170461 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010529 2.498820 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226181 5.763983 10.348516 6.787420 27 C 4.889413 7.252484 6.596117 10.633823 7.434663 28 C 6.143613 8.540494 7.948331 11.981602 8.816798 29 C 6.580966 8.971893 8.571710 13.002904 9.588392 30 C 5.859277 8.171077 7.955786 12.780379 9.103553 31 C 4.508797 6.802256 6.592829 11.518916 7.761989 32 H 6.797489 8.005152 7.144177 9.093463 7.278840 33 H 5.682219 7.555903 7.196604 11.353998 8.088716 34 H 2.506653 4.265856 3.256333 7.161690 3.861081 35 H 2.112702 4.241471 4.322534 9.801009 5.692327 36 H 3.490268 1.080448 2.217621 6.599730 2.936047 37 H 4.833028 2.704029 2.724760 4.581398 2.162676 38 H 6.868775 5.049578 4.644277 2.671562 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054650 2.686023 4.592908 2.151140 41 H 4.922729 7.179928 6.343956 9.899980 6.998857 42 H 7.647359 10.039925 9.650991 14.030294 10.663048 43 H 6.495570 8.711489 8.641336 13.654566 9.862063 44 H 3.313379 5.003226 4.911469 9.819407 6.041799 45 H 2.549439 3.871756 3.482959 8.060846 4.417078 46 H 2.769490 4.829736 4.199692 8.573948 5.087562 47 H 2.706232 4.528598 4.410557 9.423098 5.581064 48 H 3.436938 5.724504 5.407489 10.240119 6.524050 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086382 9.135333 9.084845 7.952501 6.728116 27 C 8.791429 9.711729 9.465772 8.221413 7.119476 28 C 10.173452 11.097822 10.834143 9.572346 8.491926 29 C 10.905331 11.928342 11.793482 10.589718 9.429642 30 C 10.354148 11.473388 11.499257 10.390708 9.145387 31 C 8.991088 10.130816 10.212030 9.151687 7.876515 32 H 8.186341 8.651736 8.286528 7.384960 6.842258 33 H 9.181114 10.157030 10.174528 9.201348 8.116804 34 H 5.221262 6.103680 5.918825 4.760324 3.568808 35 H 6.804073 8.074005 8.403851 7.536902 6.159278 36 H 2.896341 4.224333 5.272825 5.299061 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374980 9.181584 8.802684 7.504167 6.502625 42 H 11.985144 12.999145 12.838766 11.616429 10.476651 43 H 11.062769 12.233731 12.345263 11.285955 10.009268 44 H 7.055652 8.213365 8.499362 7.681064 6.430967 45 H 5.433236 6.516732 6.757389 5.971615 4.769086 46 H 6.426372 7.414150 7.312477 6.171351 4.948072 47 H 6.748676 7.904177 8.086201 7.145875 5.845345 48 H 7.818946 8.922253 8.937591 7.833862 6.555153 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396147 2.380979 2.722986 2.394894 1.385399 32 H 5.540888 5.468375 6.243705 7.012362 7.069611 33 H 3.049220 3.536761 3.903593 3.879926 3.429573 34 H 3.193188 3.608077 4.994361 5.877529 5.635041 35 H 2.744698 4.028426 4.983853 5.036671 4.080133 36 H 7.272862 8.323974 9.605247 10.001408 9.152305 37 H 8.399291 9.241028 10.605402 11.222114 10.548573 38 H 10.126477 10.747712 12.134488 12.933953 12.432466 39 H 8.167457 8.253607 9.556777 10.669448 10.611019 40 H 5.880240 6.155793 7.512085 8.503990 8.313270 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164729 1.084088 44 H 2.755222 3.998256 4.933032 4.988322 4.057375 45 H 3.457020 4.466560 5.687770 6.117702 5.426903 46 H 3.345032 3.699401 4.807155 5.519898 5.288809 47 H 4.009821 4.741733 5.673553 6.004696 5.444512 48 H 2.665076 3.190141 3.957827 4.294210 3.913423 31 32 33 34 35 31 C 0.000000 32 H 6.381028 0.000000 33 H 2.976544 4.159460 0.000000 34 H 4.432972 4.948584 4.908095 0.000000 35 H 2.805806 7.122089 4.721723 3.520554 0.000000 36 H 7.787392 8.808943 8.464119 5.305512 5.181943 37 H 9.167446 8.718680 9.401433 5.772972 6.821851 38 H 11.075961 9.482086 11.039986 7.141958 8.947583 39 H 9.444687 7.344133 9.439798 5.012996 8.073744 40 H 7.098990 6.337256 7.454238 2.717654 5.609436 41 H 3.369697 5.124827 4.119818 3.168703 4.516831 42 H 3.389284 7.768576 4.639645 6.931150 6.044700 43 H 2.135996 7.862411 3.943696 6.555867 4.551281 44 H 2.819657 5.163123 2.716290 3.610038 2.566433 45 H 4.109288 4.601286 3.810539 2.499328 3.086848 46 H 4.285911 7.338397 6.181063 2.655121 3.059865 47 H 4.445928 8.557105 6.764337 3.920843 2.516681 48 H 3.106427 7.786301 5.646212 3.740538 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474448 0.000000 41 H 8.255878 8.935598 10.239963 7.431357 5.489286 42 H 11.064837 12.305183 14.009179 11.657745 9.533240 43 H 9.639495 11.171942 13.159764 11.560967 9.223293 44 H 5.875148 7.102757 9.047170 8.177369 5.946721 45 H 4.767836 5.599976 7.373151 6.504743 4.387210 46 H 5.851145 6.849511 8.430814 6.412105 4.095948 47 H 5.432005 6.913028 8.818512 7.582785 5.222898 48 H 6.728768 8.089456 9.905803 8.109373 5.731762 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985981 4.533264 0.000000 45 H 4.535210 7.173268 6.081564 1.773300 0.000000 46 H 3.530644 6.484881 6.125810 4.747112 4.369818 47 H 4.906845 6.927768 6.029776 4.905607 4.841192 48 H 3.533635 5.199914 4.622815 4.430746 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398313148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000008 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3599 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2945 2733. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 3 cycles NFock= 3 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 0.000000128 -0.000002209 -0.000000389 2 9 -0.000001126 -0.000000469 0.000000443 3 9 -0.000000099 0.000002865 0.000000479 4 8 0.000000047 0.000000704 0.000000005 5 7 -0.000001227 0.000000005 0.000000659 6 7 -0.000001681 0.000001675 0.000001521 7 7 -0.000001949 0.000001695 0.000001444 8 7 0.000000545 -0.000000748 -0.000000426 9 7 0.000001813 -0.000000118 -0.000001128 10 6 -0.000001766 0.000001141 0.000000761 11 6 -0.000002154 0.000001409 0.000001694 12 6 -0.000000893 -0.000000322 0.000000391 13 6 -0.000000367 0.000000272 0.000000205 14 6 0.000000303 -0.000000672 -0.000000217 15 6 0.000000966 -0.000000313 -0.000000571 16 6 0.000000478 -0.000001155 -0.000000351 17 6 0.000000446 -0.000002246 -0.000000589 18 6 0.000000617 -0.000001367 -0.000000598 19 6 0.000001890 -0.000000486 -0.000000798 20 6 0.000000893 -0.000001128 -0.000000680 21 6 0.000000900 -0.000001741 -0.000000780 22 6 0.000001092 -0.000001456 -0.000000871 23 6 0.000001331 -0.000000589 -0.000000922 24 6 0.000001401 -0.000000002 -0.000000847 25 6 0.000001165 -0.000000270 -0.000000692 26 6 -0.000000243 0.000000548 0.000000275 27 6 -0.000000169 0.000001541 0.000000328 28 6 -0.000000375 0.000002000 0.000000561 29 6 -0.000000609 0.000001612 0.000000593 30 6 -0.000001012 0.000000787 0.000000662 31 6 -0.000000857 0.000000313 0.000000508 32 1 -0.000001915 0.000001982 0.000001299 33 1 -0.000002134 0.000000968 0.000001217 34 1 0.000000258 0.000000487 -0.000000184 35 1 -0.000000103 -0.000001005 -0.000000092 36 1 0.000000464 -0.000002816 -0.000000687 37 1 0.000000654 -0.000002386 -0.000000719 38 1 0.000001134 -0.000001955 -0.000000887 39 1 0.000001667 0.000000621 -0.000000795 40 1 0.000001190 0.000000179 -0.000000624 41 1 0.000000114 0.000001908 0.000000205 42 1 -0.000000855 0.000002015 0.000000766 43 1 -0.000001322 0.000000456 0.000000759 44 1 -0.000001322 -0.000000534 0.000000681 45 1 -0.000000874 -0.000000454 0.000000458 46 1 0.000001325 0.000000133 -0.000000700 47 1 0.000001314 -0.000000884 -0.000000863 48 1 0.000000917 0.000000006 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000074 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= -2.27D-11 DEPred=-1.43D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00220 0.00328 0.00401 0.00707 Eigenvalues --- 0.00871 0.00960 0.01204 0.01260 0.01630 Eigenvalues --- 0.01639 0.01805 0.01884 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02237 0.02254 0.02258 0.02270 0.02347 Eigenvalues --- 0.02357 0.02448 0.03177 0.03369 0.04066 Eigenvalues --- 0.04457 0.04674 0.04985 0.05039 0.05336 Eigenvalues --- 0.05552 0.05648 0.05933 0.06588 0.06774 Eigenvalues --- 0.07583 0.08374 0.08820 0.09571 0.12737 Eigenvalues --- 0.15376 0.15648 0.15875 0.15980 0.15995 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16024 0.16051 0.16183 0.16495 0.16852 Eigenvalues --- 0.19194 0.19455 0.20595 0.22035 0.22201 Eigenvalues --- 0.22701 0.22961 0.23200 0.23446 0.24196 Eigenvalues --- 0.24482 0.24634 0.24872 0.24935 0.24996 Eigenvalues --- 0.25107 0.25244 0.26012 0.26092 0.26466 Eigenvalues --- 0.27934 0.29553 0.29901 0.29963 0.31424 Eigenvalues --- 0.33631 0.34031 0.34319 0.34492 0.34547 Eigenvalues --- 0.34608 0.34876 0.34993 0.35309 0.35394 Eigenvalues --- 0.35429 0.35481 0.35489 0.35528 0.35586 Eigenvalues --- 0.35775 0.36004 0.36549 0.37297 0.38413 Eigenvalues --- 0.38775 0.39666 0.41590 0.42225 0.42292 Eigenvalues --- 0.43037 0.43465 0.45199 0.45347 0.46548 Eigenvalues --- 0.46619 0.46834 0.46999 0.47252 0.47589 Eigenvalues --- 0.47902 0.49454 0.49735 0.50272 0.51352 Eigenvalues --- 0.52062 0.53443 0.53639 0.54979 0.58352 Eigenvalues --- 0.63571 0.66977 1.22648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.15549152D-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= 1.65796423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 -0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54244 -0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 -0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 -0.00000 0.00000 -0.00000 -0.00000 1.83884 R7 2.56796 -0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 0.00000 0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 0.00000 0.00000 0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 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2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R37 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 0.00000 0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 -0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.345040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937765 8.032471 6.702991 2 9 0 -2.025751 10.800185 2.879812 3 9 0 2.343456 9.523445 -0.077920 4 8 0 1.114489 8.395784 4.410677 5 7 0 1.137572 11.172852 5.045433 6 7 0 2.196845 10.902033 5.852418 7 7 0 2.707170 12.561574 4.380218 8 7 0 -0.473089 7.344035 6.498479 9 7 0 3.683654 4.168819 12.060725 10 6 0 3.100445 11.764957 5.408849 11 6 0 1.466862 12.152789 4.176364 12 6 0 -0.069192 10.381842 5.128950 13 6 0 -0.038802 9.165500 4.168656 14 6 0 -1.325178 8.302119 4.376562 15 6 0 -1.316781 7.079576 3.458941 16 6 0 -1.448036 7.873002 5.808627 17 6 0 -2.168545 7.340702 8.068533 18 6 0 -0.856970 7.038135 7.786994 19 6 0 2.911944 4.660500 11.333478 20 6 0 0.108249 6.433835 8.706724 21 6 0 -0.194119 6.256951 10.066135 22 6 0 0.718244 5.676786 10.929254 23 6 0 1.969335 5.258358 10.448356 24 6 0 2.284342 5.434429 9.092829 25 6 0 1.362501 6.015029 8.237607 26 6 0 0.053223 9.654162 2.732150 27 6 0 1.166604 9.346416 1.948696 28 6 0 1.258496 9.835048 0.654111 29 6 0 0.275333 10.633145 0.088422 30 6 0 -0.839853 10.947315 0.857884 31 6 0 -0.929450 10.457630 2.150754 32 1 0 4.083634 11.823231 5.855024 33 1 0 0.775932 12.531987 3.434718 34 1 0 1.001288 7.993390 5.289386 35 1 0 -2.190999 8.926130 4.134578 36 1 0 -2.717260 7.181577 8.985570 37 1 0 -1.151591 6.586699 10.457896 38 1 0 0.475618 5.546740 11.978565 39 1 0 3.250944 5.112444 8.720034 40 1 0 1.604661 6.145438 7.188508 41 1 0 1.958666 8.734432 2.361083 42 1 0 0.384733 10.997591 -0.926358 43 1 0 -1.639411 11.568162 0.469936 44 1 0 -0.929109 11.020722 4.913619 45 1 0 -0.145039 10.035573 6.162342 46 1 0 -0.428025 6.473048 3.647660 47 1 0 -2.201803 6.461342 3.626257 48 1 0 -1.306831 7.385077 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807151 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669847 4.240967 4.788473 0.000000 5 N 5.405355 3.851676 5.515745 2.848781 0.000000 6 N 5.943238 5.164986 6.090231 3.087295 1.358907 7 N 7.600878 5.268230 5.407172 4.459973 2.198795 8 N 2.567177 5.239320 7.478754 2.825862 4.400615 9 N 9.352877 12.683117 13.334723 9.109944 10.234907 10 C 7.215694 5.796956 5.975118 4.036297 2.082193 11 C 6.539236 3.963449 5.077479 3.780761 1.350551 12 C 4.028134 3.010275 5.802518 2.421042 1.445321 13 C 4.013800 2.877721 4.882283 1.407522 2.486374 14 C 2.843487 2.995229 5.898552 2.441703 3.841046 15 C 3.749594 3.831574 5.646169 2.923916 5.029485 16 C 1.744881 4.180922 7.193803 2.965485 4.261085 17 C 1.713169 6.237887 9.564895 5.027069 5.895330 18 C 2.548230 6.292814 8.847393 4.138766 5.346985 19 C 8.187227 11.555995 12.417384 8.068976 9.224893 20 C 3.981053 7.587613 9.576628 4.828850 6.076417 21 C 4.689435 8.697074 10.954959 6.186378 7.151709 22 C 6.064401 9.928356 11.772680 7.074024 8.062378 23 C 6.767798 10.195852 11.363688 6.857680 8.053859 24 C 6.303296 9.271991 10.041224 5.662219 7.115195 25 C 4.991733 7.942539 9.078504 4.513856 6.069902 26 C 5.229098 2.378510 3.627499 2.351011 2.972122 27 C 6.416823 3.629263 2.350212 2.639652 3.595343 28 C 7.579369 4.083077 1.345401 4.025420 4.592173 29 C 7.800001 3.621429 2.352921 4.938810 5.060306 30 C 6.860235 2.348658 3.610623 4.790835 4.636447 31 C 5.535123 1.360422 4.068366 3.679150 3.628125 32 H 8.024272 6.871906 6.596746 4.759133 3.123733 33 H 6.687212 3.340133 4.883348 4.263249 2.138325 34 H 4.185206 4.779865 5.740249 0.973070 3.191718 35 H 2.820112 2.261377 6.217975 3.359130 4.117864 36 H 2.445979 7.131114 10.641525 6.089849 6.805490 37 H 4.402270 8.714641 11.482302 6.706473 7.454383 38 H 6.757345 10.800131 12.832062 8.111605 8.953191 39 H 7.134083 9.710927 9.883544 5.823686 7.395781 40 H 4.942697 7.308312 8.047218 3.608417 5.485056 41 H 6.581789 4.517964 2.592169 2.242354 3.718309 42 H 8.833906 4.509582 2.594138 5.982130 6.021609 43 H 7.282707 2.558624 4.510460 5.759982 5.366850 44 H 4.020721 2.321127 6.153615 3.364452 2.076461 45 H 3.479086 3.859626 6.737637 2.709917 2.045967 46 H 4.250370 4.676155 5.555715 2.580399 5.147137 47 H 3.532192 4.406101 6.614891 3.918569 5.946749 48 H 4.638288 3.521514 4.907558 3.299895 5.222150 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495029 6.467131 0.000000 9 N 9.278461 11.418496 7.635384 0.000000 10 C 1.325853 1.359171 5.788090 10.113798 0.000000 11 C 2.215046 1.321751 5.681526 11.437705 2.082793 12 C 2.434939 3.608326 3.356637 10.036683 3.469575 13 C 3.293739 4.372464 2.989049 10.055260 4.260296 14 C 4.619778 5.865390 2.479216 10.060761 5.713405 15 C 5.717122 6.862451 3.165525 10.366655 6.728063 16 C 4.739420 6.425636 1.306225 8.896288 5.999651 17 C 6.053996 8.039513 2.310769 7.761872 7.376327 18 C 5.291321 7.403891 1.378845 6.864037 6.607538 19 C 8.337273 10.526953 6.483597 1.168834 9.252572 20 C 5.698604 7.938655 2.458204 5.400291 6.946228 21 C 6.711848 8.971924 3.740020 4.834853 7.929856 22 C 7.433958 9.708039 4.881677 3.513950 8.556611 23 C 7.281858 9.523847 5.090875 2.593399 8.307338 24 C 6.356304 8.554746 4.240362 3.516852 7.369757 25 C 5.501641 7.716530 2.856608 4.838644 6.639578 26 C 3.986022 4.267623 4.449598 11.414522 4.572278 27 C 4.326706 4.315424 5.234371 11.635986 4.643462 28 C 5.389003 4.839057 6.584843 12.965276 5.452051 29 C 6.081789 5.296431 7.243424 14.026410 6.129371 30 C 5.845422 5.253003 6.703316 13.853294 6.075012 31 C 4.865546 4.756269 5.367070 12.611002 5.344561 32 H 2.099663 2.148221 6.421911 9.862086 1.081262 33 H 3.243612 2.150471 6.153172 12.361449 3.144660 34 H 3.194771 4.960335 2.014288 8.226388 4.318037 35 H 5.109632 6.104822 3.322990 10.952961 6.138574 36 H 6.914251 8.920655 3.353852 7.713947 8.224719 37 H 7.144547 9.355605 4.087898 5.638688 8.389699 38 H 8.316937 10.579348 5.844797 3.492408 9.418976 39 H 6.546272 8.638242 4.876856 3.498268 7.432531 40 H 4.976044 7.090051 2.495961 5.654001 6.081411 41 H 4.116387 4.391375 4.996466 10.858335 4.447090 42 H 7.017456 5.999959 8.319406 15.039259 6.935329 43 H 6.643170 5.930425 7.452979 14.745565 6.848199 44 H 3.266040 3.985131 4.029610 10.922787 4.127523 45 H 2.516193 4.206155 2.732212 9.157981 3.753890 46 H 5.600607 6.887396 2.981244 9.643393 6.599711 47 H 6.635031 7.866340 3.466592 10.537292 7.708424 48 H 6.041430 6.840491 4.173382 11.331227 6.899560 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345292 1.550024 0.000000 14 C 4.760591 2.543391 1.563142 0.000000 15 C 5.831026 3.905173 2.547157 1.528630 0.000000 16 C 5.429317 2.942354 2.519126 1.500015 2.483501 17 C 7.177837 4.721965 4.803616 3.907203 4.694894 18 C 6.678064 4.343520 4.276383 3.667141 4.352607 19 C 10.461690 8.950815 8.963069 8.922627 9.259718 20 C 7.421350 5.330920 5.298838 4.929047 5.476032 21 C 8.497598 6.434760 6.577541 6.150874 6.752192 22 C 9.386191 7.510069 7.645256 7.348859 7.868591 23 C 9.333999 7.661707 7.663746 7.548839 7.935194 24 C 8.365182 6.762274 6.600407 6.595108 6.885876 25 C 7.360481 5.548202 5.333430 5.230876 5.580991 26 C 3.213606 2.507819 1.520134 2.536159 3.005600 27 C 3.595607 3.565573 2.532579 3.632363 3.686001 28 C 4.221564 4.699567 3.805694 4.783501 4.700186 29 C 4.521098 5.058535 4.347524 5.136483 5.150056 30 C 4.217394 4.376721 3.844185 4.428735 4.685335 31 C 3.566366 3.100877 2.556322 3.123628 3.643162 32 H 3.126340 4.455418 5.186699 6.621127 7.576804 33 H 1.082226 2.864923 3.540578 4.815965 5.840276 34 H 4.330840 2.622283 1.926568 2.518135 3.091769 35 H 4.877809 2.758612 2.165736 1.094346 2.151861 36 H 8.083829 5.668111 5.857709 4.943325 5.702226 37 H 8.791775 6.631166 6.887892 6.321030 7.018233 38 H 10.271163 8.401919 8.622918 8.284046 8.840038 39 H 8.567050 7.189279 6.925658 7.069701 7.239670 40 H 6.721627 4.999068 4.576161 4.598072 4.828779 41 H 3.901574 3.806213 2.728190 3.877200 3.830457 42 H 5.342589 6.103438 5.430940 6.189533 6.121833 43 H 4.871173 5.057604 4.692043 5.101717 5.402375 44 H 2.750599 1.092699 2.188484 2.799304 4.218887 45 H 3.320382 1.092499 2.177865 2.754379 4.173641 46 H 6.010788 4.195432 2.769879 2.163719 1.092418 47 H 6.793695 4.709187 3.505031 2.172531 1.092461 48 H 5.791934 4.231800 2.805829 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498820 3.715164 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226181 5.763983 10.348516 6.787420 27 C 4.889412 7.252482 6.596115 10.633821 7.434661 28 C 6.143612 8.540493 7.948330 11.981600 8.816796 29 C 6.580967 8.971894 8.571710 13.002903 9.588391 30 C 5.859278 8.171079 7.955787 12.780380 9.103554 31 C 4.508799 6.802257 6.592830 11.518917 7.761990 32 H 6.797487 8.005149 7.144174 9.093461 7.278837 33 H 5.682219 7.555900 7.196603 11.353998 8.088715 34 H 2.506650 4.265853 3.256330 7.161691 3.861079 35 H 2.112703 4.241472 4.322534 9.801010 5.692328 36 H 3.490268 1.080448 2.217620 6.599730 2.936047 37 H 4.833028 2.704029 2.724760 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054650 2.686023 4.592909 2.151140 41 H 4.922727 7.179926 6.343953 9.899977 6.998853 42 H 7.647360 10.039926 9.650991 14.030292 10.663047 43 H 6.495572 8.711491 8.641337 13.654567 9.862065 44 H 3.313376 5.003221 4.911465 9.819404 6.041795 45 H 2.549437 3.871752 3.482955 8.060844 4.417075 46 H 2.769490 4.829736 4.199691 8.573945 5.087559 47 H 2.706232 4.528598 4.410556 9.423094 5.581062 48 H 3.436938 5.724504 5.407488 10.240117 6.524048 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086381 9.135332 9.084844 7.952501 6.728116 27 C 8.791426 9.711727 9.465770 8.221412 7.119474 28 C 10.173449 11.097819 10.834141 9.572344 8.491924 29 C 10.905330 11.928340 11.793481 10.589717 9.429641 30 C 10.354148 11.473389 11.499257 10.390708 9.145388 31 C 8.991089 10.130816 10.212031 9.151689 7.876517 32 H 8.186337 8.651731 8.286526 7.384959 6.842257 33 H 9.181110 10.157027 10.174527 9.201350 8.116806 34 H 5.221260 6.103678 5.918824 4.760324 3.568809 35 H 6.804074 8.074005 8.403851 7.536903 6.159279 36 H 2.896341 4.224333 5.272825 5.299061 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374976 9.181580 8.802680 7.504165 6.502622 42 H 11.985143 12.999144 12.838764 11.616427 10.476650 43 H 11.062770 12.233732 12.345264 11.285956 10.009270 44 H 7.055647 8.213361 8.499360 7.681063 6.430966 45 H 5.433231 6.516728 6.757386 5.971613 4.769085 46 H 6.426371 7.414148 7.312474 6.171348 4.948068 47 H 6.748675 7.904175 8.086198 7.145870 5.845341 48 H 7.818946 8.922252 8.937589 7.833859 6.555150 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540885 5.468370 6.243699 7.012357 7.069608 33 H 3.049227 3.536771 3.903604 3.879935 3.429580 34 H 3.193187 3.608076 4.994360 5.877528 5.635041 35 H 2.744698 4.028426 4.983854 5.036672 4.080136 36 H 7.272862 8.323973 9.605246 10.001408 9.152307 37 H 8.399289 9.241025 10.605400 11.222113 10.548573 38 H 10.126476 10.747709 12.134485 12.933952 12.432466 39 H 8.167458 8.253605 9.556775 10.669448 10.611020 40 H 5.880241 6.155792 7.512083 8.503990 8.313271 41 H 2.148093 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755225 3.998259 4.933036 4.988328 4.057381 45 H 3.457022 4.466559 5.687770 6.117704 5.426906 46 H 3.345032 3.699400 4.807154 5.519899 5.288810 47 H 4.009822 4.741732 5.673554 6.004699 5.444515 48 H 2.665078 3.190142 3.957829 4.294213 3.913426 31 32 33 34 35 31 C 0.000000 32 H 6.381025 0.000000 33 H 2.976550 4.159460 0.000000 34 H 4.432971 4.948583 4.908099 0.000000 35 H 2.805808 7.122088 4.721725 3.520552 0.000000 36 H 7.787394 8.808940 8.464115 5.305509 5.181944 37 H 9.167446 8.718674 9.401427 5.772969 6.821851 38 H 11.075961 9.482081 11.039981 7.141956 8.947583 39 H 9.444688 7.344134 9.439802 5.012998 8.073745 40 H 7.098992 6.337257 7.454243 2.717656 5.609436 41 H 3.369697 5.124820 4.119827 3.168702 4.516830 42 H 3.389285 7.768571 4.639654 6.931149 6.044702 43 H 2.135996 7.862409 3.943701 6.555867 4.551284 44 H 2.819662 5.163124 2.716291 3.610037 2.566434 45 H 4.109291 4.601286 3.810539 2.499326 3.086850 46 H 4.285912 7.338390 6.181067 2.655116 3.059866 47 H 4.445931 8.557101 6.764342 3.920838 2.516682 48 H 3.106430 7.786297 5.646219 3.740534 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457999 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474449 0.000000 41 H 8.255875 8.935594 10.239959 7.431355 5.489284 42 H 11.064838 12.305182 14.009178 11.657744 9.533240 43 H 9.639498 11.171943 13.159765 11.560969 9.223295 44 H 5.875143 7.102750 9.047165 8.177370 5.946722 45 H 4.767833 5.599970 7.373146 6.504743 4.387211 46 H 5.851145 6.849510 8.430812 6.412101 4.095943 47 H 5.432005 6.913028 8.818511 7.582780 5.222892 48 H 6.728768 8.089456 9.905802 8.109370 5.731759 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481272 5.985987 4.533271 0.000000 45 H 4.535208 7.173270 6.081568 1.773300 0.000000 46 H 3.530641 6.484882 6.125812 4.747112 4.369816 47 H 4.906843 6.927771 6.029781 4.905608 4.841192 48 H 3.533634 5.199916 4.622819 4.430749 4.739117 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372163 0.0717849 0.0647792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7397140471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2555 451. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2200 1149. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 4 cycles NFock= 4 Conv=0.11D-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 0.000000192 -0.000002264 -0.000000416 2 9 -0.000000976 -0.000000607 0.000000530 3 9 0.000000009 0.000002824 0.000000416 4 8 0.000000278 0.000000735 0.000000017 5 7 -0.000001765 0.000001160 0.000001203 6 7 -0.000001015 0.000000337 0.000000323 7 7 -0.000002239 0.000001703 0.000001595 8 7 0.000000496 -0.000000767 -0.000000481 9 7 0.000001872 -0.000000160 -0.000001076 10 6 -0.000001918 0.000001894 0.000001592 11 6 -0.000001858 0.000000515 0.000000805 12 6 -0.000001097 -0.000000122 0.000000616 13 6 -0.000000179 0.000000360 0.000000108 14 6 0.000000188 -0.000000587 -0.000000193 15 6 0.000001020 -0.000000286 -0.000000560 16 6 0.000000347 -0.000001150 -0.000000369 17 6 0.000000429 -0.000002187 -0.000000611 18 6 0.000000606 -0.000001421 -0.000000496 19 6 0.000001662 -0.000000338 -0.000001003 20 6 0.000000918 -0.000001144 -0.000000652 21 6 0.000000903 -0.000001741 -0.000000742 22 6 0.000001209 -0.000001502 -0.000000893 23 6 0.000001383 -0.000000620 -0.000000874 24 6 0.000001416 -0.000000037 -0.000000721 25 6 0.000001188 -0.000000285 -0.000000671 26 6 -0.000000460 0.000000757 0.000000384 27 6 -0.000000125 0.000001546 0.000000346 28 6 -0.000000436 0.000002041 0.000000562 29 6 -0.000000721 0.000001641 0.000000597 30 6 -0.000000970 0.000000746 0.000000682 31 6 -0.000000847 0.000000366 0.000000560 32 1 -0.000001885 0.000002020 0.000001381 33 1 -0.000002089 0.000000867 0.000001276 34 1 0.000000376 0.000000400 -0.000000058 35 1 -0.000000156 -0.000000996 -0.000000095 36 1 0.000000465 -0.000002813 -0.000000676 37 1 0.000000651 -0.000002390 -0.000000725 38 1 0.000001118 -0.000001941 -0.000000928 39 1 0.000001633 0.000000639 -0.000000809 40 1 0.000001197 0.000000185 -0.000000648 41 1 0.000000156 0.000001880 0.000000191 42 1 -0.000000851 0.000002011 0.000000775 43 1 -0.000001286 0.000000430 0.000000778 44 1 -0.000001403 -0.000000508 0.000000600 45 1 -0.000000941 -0.000000492 0.000000424 46 1 0.000001288 0.000000139 -0.000000711 47 1 0.000001304 -0.000000863 -0.000000858 48 1 0.000000911 0.000000025 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002824 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000067 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= 5.00D-11 DEPred=-1.35D-11 R=-3.72D+00 Trust test=-3.72D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00214 0.00332 0.00404 0.00709 Eigenvalues --- 0.00874 0.00959 0.01204 0.01263 0.01630 Eigenvalues --- 0.01639 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02237 0.02254 0.02258 0.02270 0.02346 Eigenvalues --- 0.02356 0.02447 0.03312 0.03412 0.04065 Eigenvalues --- 0.04430 0.04664 0.04986 0.05038 0.05340 Eigenvalues --- 0.05550 0.05648 0.05934 0.06589 0.06774 Eigenvalues --- 0.07573 0.08374 0.08802 0.09557 0.12736 Eigenvalues --- 0.15372 0.15642 0.15872 0.15975 0.15995 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16024 0.16051 0.16180 0.16490 0.16835 Eigenvalues --- 0.19183 0.19444 0.20582 0.22038 0.22182 Eigenvalues --- 0.22643 0.22970 0.23234 0.23447 0.24213 Eigenvalues --- 0.24462 0.24590 0.24850 0.24936 0.24996 Eigenvalues --- 0.25110 0.25250 0.26012 0.26092 0.26442 Eigenvalues --- 0.28160 0.29549 0.29901 0.29958 0.31484 Eigenvalues --- 0.33620 0.34020 0.34317 0.34492 0.34546 Eigenvalues --- 0.34609 0.34875 0.34997 0.35313 0.35394 Eigenvalues --- 0.35430 0.35484 0.35488 0.35530 0.35577 Eigenvalues --- 0.35773 0.36003 0.36524 0.37306 0.38422 Eigenvalues --- 0.38784 0.39731 0.41591 0.42162 0.42281 Eigenvalues --- 0.43069 0.43436 0.45206 0.45420 0.46564 Eigenvalues --- 0.46630 0.46856 0.47010 0.47268 0.47586 Eigenvalues --- 0.47911 0.49463 0.49704 0.50313 0.51293 Eigenvalues --- 0.52060 0.53443 0.53614 0.54942 0.58351 Eigenvalues --- 0.63521 0.66962 1.22636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.93941740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66204228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 -0.00000 0.00000 -0.00000 -0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 -0.00000 0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13928 D85 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D86 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D87 -3.12745 -0.00000 0.00000 0.00000 0.00000 -3.12745 D88 0.00891 -0.00000 0.00000 0.00000 0.00000 0.00891 D89 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D90 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D91 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D92 -3.13512 -0.00000 0.00000 0.00000 0.00000 -3.13512 D93 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D94 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D95 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13530 -0.00000 0.00000 -0.00000 -0.00000 -3.13530 D99 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D100 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.10467 -0.00000 0.00000 -0.00000 -0.00000 -3.10467 D102 0.02630 0.00000 0.00000 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0.00000 0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.008629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937765 8.032470 6.702991 2 9 0 -2.025752 10.800182 2.879815 3 9 0 2.343454 9.523448 -0.077922 4 8 0 1.114492 8.395786 4.410677 5 7 0 1.137573 11.172851 5.045432 6 7 0 2.196846 10.902030 5.852417 7 7 0 2.707173 12.561572 4.380219 8 7 0 -0.473088 7.344035 6.498479 9 7 0 3.683653 4.168819 12.060726 10 6 0 3.100445 11.764959 5.408853 11 6 0 1.466867 12.152783 4.176358 12 6 0 -0.069192 10.381843 5.128949 13 6 0 -0.038801 9.165501 4.168656 14 6 0 -1.325177 8.302119 4.376562 15 6 0 -1.316781 7.079576 3.458941 16 6 0 -1.448035 7.873002 5.808627 17 6 0 -2.168545 7.340702 8.068533 18 6 0 -0.856970 7.038134 7.786994 19 6 0 2.911943 4.660500 11.333479 20 6 0 0.108248 6.433835 8.706725 21 6 0 -0.194120 6.256950 10.066136 22 6 0 0.718243 5.676786 10.929255 23 6 0 1.969334 5.258358 10.448356 24 6 0 2.284341 5.434429 9.092830 25 6 0 1.362500 6.015029 8.237608 26 6 0 0.053224 9.654162 2.732151 27 6 0 1.166604 9.346418 1.948696 28 6 0 1.258494 9.835050 0.654110 29 6 0 0.275329 10.633145 0.088423 30 6 0 -0.839856 10.947315 0.857886 31 6 0 -0.929451 10.457629 2.150755 32 1 0 4.083631 11.823235 5.855032 33 1 0 0.775939 12.531979 3.434710 34 1 0 1.001292 7.993392 5.289386 35 1 0 -2.190998 8.926130 4.134579 36 1 0 -2.717260 7.181576 8.985570 37 1 0 -1.151592 6.586699 10.457897 38 1 0 0.475617 5.546741 11.978565 39 1 0 3.250944 5.112444 8.720035 40 1 0 1.604661 6.145437 7.188508 41 1 0 1.958667 8.734435 2.361082 42 1 0 0.384728 10.997592 -0.926358 43 1 0 -1.639415 11.568161 0.469938 44 1 0 -0.929107 11.020723 4.913615 45 1 0 -0.145041 10.035576 6.162341 46 1 0 -0.428025 6.473048 3.647660 47 1 0 -2.201803 6.461343 3.626255 48 1 0 -1.306829 7.385078 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807148 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669848 4.240966 4.788475 0.000000 5 N 5.405356 3.851675 5.515744 2.848779 0.000000 6 N 5.943238 5.164985 6.090230 3.087291 1.358907 7 N 7.600879 5.268233 5.407172 4.459971 2.198794 8 N 2.567177 5.239317 7.478756 2.825864 4.400615 9 N 9.352876 12.683115 13.334727 9.109944 10.234908 10 C 7.215694 5.796958 5.975124 4.036297 2.082194 11 C 6.539238 3.963450 5.077471 3.780755 1.350551 12 C 4.028135 3.010272 5.802517 2.421042 1.445321 13 C 4.013801 2.877719 4.882283 1.407522 2.486373 14 C 2.843487 2.995226 5.898553 2.441704 3.841045 15 C 3.749594 3.831571 5.646169 2.923917 5.029484 16 C 1.744881 4.180919 7.193804 2.965487 4.261085 17 C 1.713169 6.237883 9.564896 5.027071 5.895331 18 C 2.548230 6.292811 8.847395 4.138768 5.346986 19 C 8.187227 11.555993 12.417388 8.068977 9.224893 20 C 3.981053 7.587610 9.576631 4.828851 6.076418 21 C 4.689435 8.697070 10.954962 6.186380 7.151710 22 C 6.064401 9.928352 11.772683 7.074025 8.062379 23 C 6.767798 10.195849 11.363691 6.857680 8.053859 24 C 6.303296 9.271988 10.041228 5.662220 7.115195 25 C 4.991733 7.942536 9.078508 4.513858 6.069902 26 C 5.229098 2.378509 3.627499 2.351011 2.972120 27 C 6.416823 3.629263 2.350212 2.639653 3.595341 28 C 7.579369 4.083076 1.345401 4.025421 4.592172 29 C 7.800000 3.621429 2.352921 4.938811 5.060305 30 C 6.860233 2.348658 3.610623 4.790835 4.636446 31 C 5.535121 1.360422 4.068366 3.679150 3.628124 32 H 8.024272 6.871908 6.596755 4.759134 3.123733 33 H 6.687215 3.340135 4.883333 4.263242 2.138325 34 H 4.185209 4.779864 5.740250 0.973070 3.191716 35 H 2.820112 2.261373 6.217974 3.359130 4.117863 36 H 2.445979 7.131110 10.641526 6.089850 6.805491 37 H 4.402271 8.714638 11.482304 6.706474 7.454384 38 H 6.757345 10.800127 12.832065 8.111606 8.953192 39 H 7.134083 9.710924 9.883549 5.823687 7.395781 40 H 4.942697 7.308309 8.047222 3.608418 5.485056 41 H 6.581791 4.517963 2.592169 2.242355 3.718307 42 H 8.833904 4.509583 2.594138 5.982131 6.021608 43 H 7.282703 2.558624 4.510460 5.759982 5.366850 44 H 4.020725 2.321122 6.153611 3.364453 2.076461 45 H 3.479086 3.859621 6.737638 2.709919 2.045967 46 H 4.250369 4.676153 5.555717 2.580401 5.147137 47 H 3.532192 4.406097 6.614890 3.918571 5.946747 48 H 4.638288 3.521512 4.907557 3.299895 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495028 6.467131 0.000000 9 N 9.278460 11.418494 7.635384 0.000000 10 C 1.325853 1.359171 5.788090 10.113796 0.000000 11 C 2.215046 1.321751 5.681525 11.437704 2.082793 12 C 2.434939 3.608326 3.356639 10.036685 3.469575 13 C 3.293737 4.372463 2.989049 10.055260 4.260297 14 C 4.619776 5.865390 2.479216 10.060761 5.713406 15 C 5.717119 6.862451 3.165525 10.366656 6.728064 16 C 4.739418 6.425636 1.306225 8.896287 5.999651 17 C 6.053996 8.039513 2.310769 7.761872 7.376327 18 C 5.291320 7.403891 1.378845 6.864037 6.607538 19 C 8.337272 10.526952 6.483597 1.168834 9.252571 20 C 5.698603 7.938654 2.458204 5.400290 6.946228 21 C 6.711848 8.971923 3.740020 4.834853 7.929854 22 C 7.433958 9.708038 4.881677 3.513950 8.556610 23 C 7.281857 9.523846 5.090875 2.593399 8.307337 24 C 6.356303 8.554745 4.240362 3.516852 7.369757 25 C 5.501640 7.716529 2.856608 4.838644 6.639578 26 C 3.986020 4.267623 4.449598 11.414522 4.572281 27 C 4.326704 4.315423 5.234372 11.635988 4.643465 28 C 5.389002 4.839058 6.584845 12.965278 5.452055 29 C 6.081789 5.296433 7.243424 14.026412 6.129376 30 C 5.845422 5.253006 6.703315 13.853294 6.075016 31 C 4.865544 4.756271 5.367069 12.611002 5.344564 32 H 2.099663 2.148222 6.421912 9.862084 1.081262 33 H 3.243612 2.150471 6.153171 12.361448 3.144660 34 H 3.194766 4.960331 2.014291 8.226388 4.318035 35 H 5.109631 6.104822 3.322990 10.952960 6.138574 36 H 6.914251 8.920655 3.353852 7.713947 8.224718 37 H 7.144547 9.355605 4.087898 5.638688 8.389698 38 H 8.316937 10.579347 5.844797 3.492408 9.418974 39 H 6.546270 8.638241 4.876856 3.498268 7.432531 40 H 4.976042 7.090050 2.495961 5.654001 6.081411 41 H 4.116384 4.391373 4.996469 10.858338 4.447093 42 H 7.017456 5.999961 8.319406 15.039261 6.935334 43 H 6.643170 5.930429 7.452977 14.745565 6.848203 44 H 3.266041 3.985130 4.029613 10.922790 4.127522 45 H 2.516194 4.206155 2.732214 9.157984 3.753890 46 H 5.600605 6.887397 2.981245 9.643394 6.599713 47 H 6.635029 7.866340 3.466593 10.537293 7.708425 48 H 6.041427 6.840490 4.173382 11.331228 6.899561 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345288 1.550024 0.000000 14 C 4.760589 2.543391 1.563143 0.000000 15 C 5.831021 3.905172 2.547157 1.528630 0.000000 16 C 5.429317 2.942355 2.519126 1.500015 2.483501 17 C 7.177839 4.721967 4.803617 3.907203 4.694894 18 C 6.678065 4.343523 4.276384 3.667141 4.352608 19 C 10.461689 8.950817 8.963069 8.922627 9.259719 20 C 7.421350 5.330922 5.298838 4.929047 5.476032 21 C 8.497600 6.434762 6.577541 6.150874 6.752193 22 C 9.386192 7.510071 7.645256 7.348859 7.868592 23 C 9.333999 7.661709 7.663746 7.548839 7.935195 24 C 8.365180 6.762276 6.600407 6.595108 6.885877 25 C 7.360480 5.548204 5.333430 5.230876 5.580991 26 C 3.213601 2.507817 1.520134 2.536158 3.005600 27 C 3.595598 3.565573 2.532579 3.632363 3.686001 28 C 4.221557 4.699565 3.805694 4.783501 4.700186 29 C 4.521093 5.058533 4.347524 5.136482 5.150054 30 C 4.217391 4.376718 3.844184 4.428734 4.685333 31 C 3.566364 3.100875 2.556321 3.123626 3.643160 32 H 3.126340 4.455418 5.186701 6.621128 7.576807 33 H 1.082226 2.864922 3.540573 4.815962 5.840271 34 H 4.330835 2.622284 1.926569 2.518138 3.091772 35 H 4.877808 2.758611 2.165736 1.094346 2.151861 36 H 8.083832 5.668112 5.857709 4.943325 5.702226 37 H 8.791777 6.631168 6.887892 6.321030 7.018233 38 H 10.271164 8.401921 8.622919 8.284046 8.840038 39 H 8.567047 7.189281 6.925658 7.069700 7.239671 40 H 6.721625 4.999070 4.576162 4.598072 4.828780 41 H 3.901564 3.806213 2.728190 3.877201 3.830458 42 H 5.342584 6.103436 5.430939 6.189532 6.121831 43 H 4.871173 5.057602 4.692042 5.101714 5.402372 44 H 2.750600 1.092699 2.188483 2.799304 4.218887 45 H 3.320383 1.092499 2.177865 2.754378 4.173641 46 H 6.010784 4.195433 2.769879 2.163719 1.092418 47 H 6.793691 4.709186 3.505031 2.172531 1.092461 48 H 5.791928 4.231799 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498820 3.715164 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226181 5.763983 10.348517 6.787420 27 C 4.889413 7.252483 6.596116 10.633823 7.434663 28 C 6.143613 8.540493 7.948331 11.981602 8.816798 29 C 6.580966 8.971893 8.571710 13.002904 9.588392 30 C 5.859277 8.171077 7.955786 12.780379 9.103553 31 C 4.508797 6.802255 6.592829 11.518916 7.761989 32 H 6.797487 8.005148 7.144173 9.093460 7.278836 33 H 5.682219 7.555903 7.196604 11.353998 8.088716 34 H 2.506653 4.265856 3.256332 7.161691 3.861081 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490268 1.080448 2.217620 6.599730 2.936047 37 H 4.833028 2.704029 2.724760 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054650 2.686023 4.592908 2.151140 41 H 4.922728 7.179928 6.343956 9.899979 6.998856 42 H 7.647359 10.039925 9.650991 14.030294 10.663048 43 H 6.495570 8.711489 8.641336 13.654566 9.862063 44 H 3.313379 5.003226 4.911469 9.819408 6.041799 45 H 2.549438 3.871754 3.482958 8.060847 4.417078 46 H 2.769489 4.829736 4.199691 8.573945 5.087560 47 H 2.706232 4.528598 4.410557 9.423096 5.581063 48 H 3.436938 5.724504 5.407488 10.240117 6.524049 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086381 9.135332 9.084845 7.952501 6.728117 27 C 8.791428 9.711728 9.465772 8.221414 7.119476 28 C 10.173451 11.097821 10.834143 9.572346 8.491926 29 C 10.905330 11.928341 11.793482 10.589718 9.429642 30 C 10.354147 11.473388 11.499257 10.390709 9.145388 31 C 8.991088 10.130815 10.212030 9.151688 7.876516 32 H 8.186334 8.651729 8.286524 7.384959 6.842257 33 H 9.181112 10.157028 10.174527 9.201349 8.116805 34 H 5.221261 6.103679 5.918825 4.760324 3.568809 35 H 6.804073 8.074005 8.403851 7.536902 6.159278 36 H 2.896342 4.224333 5.272825 5.299061 4.308681 37 H 1.085801 2.132230 3.391867 3.872567 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374979 9.181583 8.802683 7.504168 6.502625 42 H 11.985143 12.999145 12.838765 11.616429 10.476652 43 H 11.062769 12.233731 12.345263 11.285956 10.009269 44 H 7.055651 8.213365 8.499363 7.681066 6.430969 45 H 5.433234 6.516731 6.757390 5.971617 4.769089 46 H 6.426371 7.414148 7.312474 6.171348 4.948069 47 H 6.748676 7.904176 8.086199 7.145872 5.845342 48 H 7.818946 8.922252 8.937589 7.833860 6.555150 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540889 5.468376 6.243706 7.012365 7.069614 33 H 3.049219 3.536758 3.903591 3.879925 3.429574 34 H 3.193188 3.608077 4.994361 5.877529 5.635041 35 H 2.744698 4.028426 4.983853 5.036670 4.080133 36 H 7.272862 8.323974 9.605247 10.001407 9.152305 37 H 8.399289 9.241027 10.605401 11.222113 10.548571 38 H 10.126476 10.747711 12.134487 12.933952 12.432465 39 H 8.167458 8.253608 9.556778 10.669449 10.611020 40 H 5.880241 6.155794 7.512086 8.503991 8.313271 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755222 3.998256 4.933032 4.988323 4.057375 45 H 3.457021 4.466560 5.687770 6.117703 5.426904 46 H 3.345033 3.699401 4.807155 5.519899 5.288809 47 H 4.009821 4.741732 5.673553 6.004696 5.444512 48 H 2.665077 3.190141 3.957827 4.294211 3.913424 31 32 33 34 35 31 C 0.000000 32 H 6.381029 0.000000 33 H 2.976545 4.159460 0.000000 34 H 4.432971 4.948582 4.908094 0.000000 35 H 2.805806 7.122089 4.721724 3.520554 0.000000 36 H 7.787392 8.808938 8.464119 5.305511 5.181943 37 H 9.167445 8.718672 9.401430 5.772971 6.821851 38 H 11.075960 9.482078 11.039983 7.141957 8.947583 39 H 9.444688 7.344135 9.439799 5.012997 8.073744 40 H 7.098991 6.337258 7.454241 2.717656 5.609436 41 H 3.369697 5.124827 4.119814 3.168703 4.516831 42 H 3.389285 7.768579 4.639644 6.931150 6.044699 43 H 2.135996 7.862414 3.943698 6.555867 4.551281 44 H 2.819657 5.163123 2.716291 3.610039 2.566434 45 H 4.109288 4.601286 3.810539 2.499328 3.086848 46 H 4.285911 7.338394 6.181062 2.655119 3.059866 47 H 4.445929 8.557103 6.764337 3.920841 2.516681 48 H 3.106428 7.786300 5.646212 3.740536 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230010 0.000000 38 H 4.671742 2.457999 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474449 0.000000 41 H 8.255877 8.935597 10.239962 7.431358 5.489287 42 H 11.064837 12.305182 14.009178 11.657746 9.533241 43 H 9.639495 11.171941 13.159763 11.560969 9.223294 44 H 5.875148 7.102755 9.047169 8.177373 5.946725 45 H 4.767835 5.599972 7.373149 6.504747 4.387215 46 H 5.851145 6.849511 8.430813 6.412102 4.095943 47 H 5.432005 6.913030 8.818512 7.582781 5.222893 48 H 6.728769 8.089456 9.905803 8.109370 5.731759 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985982 4.533265 0.000000 45 H 4.535210 7.173268 6.081565 1.773300 0.000000 46 H 3.530644 6.484882 6.125811 4.747112 4.369817 47 H 4.906844 6.927769 6.029777 4.905608 4.841192 48 H 3.533634 5.199914 4.622816 4.430747 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398707875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2931 2769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2766 368. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 2 cycles NFock= 2 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 0.000000351 -0.000002294 -0.000000384 2 9 -0.000000880 -0.000000555 0.000000327 3 9 0.000000059 0.000002816 0.000000380 4 8 0.000000118 0.000000728 -0.000000081 5 7 -0.000001409 0.000000354 0.000000436 6 7 -0.000001635 0.000001247 0.000001449 7 7 -0.000002183 0.000001532 0.000001413 8 7 0.000000807 -0.000000817 -0.000000551 9 7 0.000001859 -0.000000142 -0.000001088 10 6 -0.000001656 0.000001549 0.000000818 11 6 -0.000001996 0.000001323 0.000001680 12 6 -0.000000938 -0.000000207 0.000000433 13 6 -0.000000339 0.000000276 0.000000179 14 6 0.000000239 -0.000000659 -0.000000215 15 6 0.000000951 -0.000000299 -0.000000586 16 6 0.000000064 -0.000000980 -0.000000483 17 6 0.000000350 -0.000002165 -0.000000701 18 6 0.000000445 -0.000001425 -0.000000252 19 6 0.000001742 -0.000000408 -0.000000929 20 6 0.000000903 -0.000001128 -0.000000644 21 6 0.000000888 -0.000001750 -0.000000709 22 6 0.000001158 -0.000001478 -0.000000897 23 6 0.000001368 -0.000000607 -0.000000868 24 6 0.000001445 -0.000000051 -0.000000723 25 6 0.000001223 -0.000000290 -0.000000689 26 6 -0.000000466 0.000000727 0.000000206 27 6 -0.000000187 0.000001521 0.000000432 28 6 -0.000000415 0.000002034 0.000000543 29 6 -0.000000809 0.000001704 0.000000617 30 6 -0.000001001 0.000000707 0.000000837 31 6 -0.000000977 0.000000369 0.000000519 32 1 -0.000001903 0.000001960 0.000001339 33 1 -0.000002041 0.000000878 0.000001337 34 1 0.000000277 0.000000435 -0.000000058 35 1 -0.000000055 -0.000001040 -0.000000074 36 1 0.000000498 -0.000002816 -0.000000709 37 1 0.000000665 -0.000002392 -0.000000740 38 1 0.000001125 -0.000001945 -0.000000916 39 1 0.000001660 0.000000631 -0.000000820 40 1 0.000001198 0.000000195 -0.000000707 41 1 0.000000183 0.000001857 0.000000215 42 1 -0.000000829 0.000002009 0.000000751 43 1 -0.000001255 0.000000418 0.000000766 44 1 -0.000001286 -0.000000589 0.000000688 45 1 -0.000000897 -0.000000487 0.000000498 46 1 0.000001347 0.000000110 -0.000000694 47 1 0.000001322 -0.000000872 -0.000000860 48 1 0.000000913 0.000000016 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002816 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000062 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= -3.96D-11 DEPred=-1.01D-11 R= 3.92D+00 Trust test= 3.92D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00218 0.00331 0.00400 0.00711 Eigenvalues --- 0.00868 0.00959 0.01204 0.01263 0.01630 Eigenvalues --- 0.01639 0.01805 0.01884 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02237 0.02253 0.02258 0.02270 0.02346 Eigenvalues --- 0.02356 0.02447 0.03313 0.03480 0.04075 Eigenvalues --- 0.04458 0.04672 0.04988 0.05039 0.05333 Eigenvalues --- 0.05550 0.05648 0.05931 0.06589 0.06776 Eigenvalues --- 0.07580 0.08375 0.08818 0.09562 0.12734 Eigenvalues --- 0.15383 0.15630 0.15871 0.15967 0.15996 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16024 0.16053 0.16178 0.16499 0.16824 Eigenvalues --- 0.19191 0.19452 0.20600 0.22038 0.22191 Eigenvalues --- 0.22690 0.22975 0.23213 0.23448 0.24204 Eigenvalues --- 0.24466 0.24614 0.24866 0.24951 0.25000 Eigenvalues --- 0.25117 0.25245 0.26022 0.26096 0.26490 Eigenvalues --- 0.27983 0.29554 0.29908 0.29932 0.31452 Eigenvalues --- 0.33628 0.34011 0.34312 0.34494 0.34549 Eigenvalues --- 0.34613 0.34877 0.34994 0.35315 0.35393 Eigenvalues --- 0.35432 0.35485 0.35488 0.35528 0.35579 Eigenvalues --- 0.35767 0.36000 0.36525 0.37307 0.38427 Eigenvalues --- 0.38759 0.39692 0.41604 0.42140 0.42291 Eigenvalues --- 0.43022 0.43407 0.45210 0.45441 0.46537 Eigenvalues --- 0.46631 0.46863 0.47027 0.47267 0.47606 Eigenvalues --- 0.47915 0.49479 0.49707 0.50311 0.51495 Eigenvalues --- 0.52088 0.53428 0.53604 0.54939 0.58280 Eigenvalues --- 0.63303 0.66949 1.22639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.00567431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65372546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 -0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 -0.00000 0.00000 -0.00000 -0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 -0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 0.00000 0.00000 0.00000 0.00000 2.46841 R14 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 0.00000 0.00000 0.00000 0.00000 2.92912 R19 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 -0.00000 0.00000 -0.00000 -0.00000 2.95391 R22 2.87264 0.00000 0.00000 0.00000 0.00000 2.87264 R23 2.88869 0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 -0.00000 0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76619 0.00000 0.00000 0.00000 0.00000 2.76619 R32 2.69204 0.00000 0.00000 0.00000 0.00000 2.69204 R33 2.65284 0.00000 0.00000 0.00000 0.00000 2.65284 R34 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R48 2.62829 0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 0.00000 0.00000 0.00000 0.00000 1.55910 A2 1.86095 -0.00000 0.00000 -0.00000 -0.00000 1.86095 A3 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 0.00000 0.00000 0.00000 0.00000 2.26252 A6 1.77508 -0.00000 0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 -0.00000 0.00000 -0.00000 -0.00000 1.77928 A8 1.95581 -0.00000 0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 0.00000 0.00000 0.00000 0.00000 2.02357 A10 2.11383 -0.00000 0.00000 -0.00000 -0.00000 2.11383 A11 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A12 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14071 -0.00000 0.00000 -0.00000 -0.00000 2.14071 A14 2.20983 -0.00000 0.00000 -0.00000 -0.00000 2.20983 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.90254 -0.00000 0.00000 -0.00000 -0.00000 1.90254 A17 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A18 1.93067 -0.00000 0.00000 -0.00000 -0.00000 1.93067 A19 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A20 1.89345 0.00000 0.00000 -0.00000 -0.00000 1.89345 A21 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A22 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A23 1.86364 -0.00000 0.00000 -0.00000 -0.00000 1.86364 A24 1.91229 -0.00000 0.00000 0.00000 0.00000 1.91229 A25 1.91174 0.00000 0.00000 0.00000 0.00000 1.91175 A26 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A27 1.93625 0.00000 0.00000 -0.00000 -0.00000 1.93625 A28 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A29 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A30 1.92277 -0.00000 0.00000 -0.00000 -0.00000 1.92277 A31 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A32 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A33 1.92283 -0.00000 0.00000 0.00000 0.00000 1.92283 A34 1.93500 0.00000 0.00000 0.00000 0.00000 1.93500 A35 1.93144 0.00000 0.00000 0.00000 0.00000 1.93144 A36 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A37 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A38 1.88870 -0.00000 0.00000 0.00000 0.00000 1.88870 A39 1.98619 -0.00000 0.00000 -0.00000 -0.00000 1.98619 A40 2.13309 0.00000 0.00000 0.00000 0.00000 2.13309 A41 2.16388 0.00000 0.00000 -0.00000 -0.00000 2.16388 A42 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A43 2.10362 0.00000 0.00000 0.00000 0.00000 2.10362 A44 2.24688 -0.00000 0.00000 -0.00000 -0.00000 2.24688 A45 1.99111 -0.00000 0.00000 -0.00000 -0.00000 1.99111 A46 2.08882 -0.00000 0.00000 -0.00000 -0.00000 2.08882 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11581 0.00000 0.00000 0.00000 0.00000 2.11581 A49 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A50 2.06998 -0.00000 0.00000 -0.00000 -0.00000 2.06998 A51 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A52 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A53 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A54 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A55 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A56 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A57 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A58 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A59 2.08707 -0.00000 0.00000 -0.00000 -0.00000 2.08707 A60 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A61 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A62 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A63 2.11023 -0.00000 0.00000 -0.00000 -0.00000 2.11023 A64 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A65 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A66 2.10348 -0.00000 0.00000 -0.00000 -0.00000 2.10348 A67 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A68 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A69 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A70 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A71 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A72 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A73 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A74 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A78 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A79 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A80 2.08138 -0.00000 0.00000 0.00000 0.00000 2.08138 A81 2.08167 0.00000 0.00000 0.00000 0.00000 2.08167 A82 2.05243 -0.00000 0.00000 -0.00000 -0.00000 2.05243 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 A85 3.14315 0.00000 0.00000 -0.00000 -0.00000 3.14315 D1 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D2 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D3 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D4 -3.12017 0.00000 0.00000 0.00000 0.00000 -3.12017 D5 1.19114 -0.00000 0.00000 -0.00000 -0.00000 1.19114 D6 -0.91959 -0.00000 0.00000 0.00000 0.00000 -0.91959 D7 -3.02092 0.00000 0.00000 0.00000 0.00000 -3.02092 D8 0.00974 -0.00000 0.00000 -0.00001 -0.00001 0.00973 D9 3.07040 -0.00000 0.00000 -0.00001 -0.00001 3.07040 D10 -0.01210 0.00000 0.00000 0.00001 0.00001 -0.01209 D11 3.14008 0.00000 0.00000 0.00000 0.00000 3.14009 D12 -3.06312 0.00000 0.00000 0.00001 0.00001 -3.06312 D13 0.08906 0.00000 0.00000 -0.00000 -0.00000 0.08906 D14 -1.57678 -0.00000 0.00000 -0.00000 -0.00000 -1.57678 D15 2.56216 -0.00000 0.00000 -0.00000 -0.00000 2.56216 D16 0.52141 -0.00000 0.00000 -0.00000 -0.00000 0.52141 D17 1.46582 0.00000 0.00000 0.00000 0.00000 1.46582 D18 -0.67843 0.00000 0.00000 0.00000 0.00000 -0.67842 D19 -2.71918 0.00000 0.00000 0.00000 0.00000 -2.71918 D20 -0.00472 0.00000 0.00000 0.00001 0.00001 -0.00471 D21 3.12913 0.00000 0.00000 0.00000 0.00000 3.12914 D22 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D25 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D26 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D27 -3.13804 0.00000 0.00000 -0.00000 -0.00000 -3.13804 D28 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D29 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D30 0.95586 0.00000 0.00000 0.00000 0.00000 0.95587 D31 3.07587 -0.00000 0.00000 0.00000 0.00000 3.07587 D32 -1.08535 0.00000 0.00000 0.00000 0.00000 -1.08535 D33 3.08414 0.00000 0.00000 0.00000 0.00000 3.08415 D34 -1.07904 -0.00000 0.00000 0.00000 0.00000 -1.07904 D35 1.04293 0.00000 0.00000 0.00000 0.00000 1.04293 D36 -1.10985 0.00000 0.00000 0.00000 0.00000 -1.10985 D37 1.01015 -0.00000 0.00000 0.00000 0.00000 1.01015 D38 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D39 -1.01261 0.00000 0.00000 0.00000 0.00000 -1.01260 D40 1.12687 0.00000 0.00000 0.00000 0.00000 1.12687 D41 -3.09767 0.00000 0.00000 0.00000 0.00000 -3.09766 D42 -3.12573 0.00000 0.00000 0.00000 0.00000 -3.12572 D43 -0.98625 0.00000 0.00000 0.00000 0.00000 -0.98625 D44 1.07240 0.00000 0.00000 0.00000 0.00000 1.07240 D45 1.04749 -0.00000 0.00000 0.00000 0.00000 1.04750 D46 -3.09622 -0.00000 0.00000 0.00000 0.00000 -3.09622 D47 -1.03757 -0.00000 0.00000 0.00000 0.00000 -1.03757 D48 -0.03479 -0.00000 0.00000 -0.00000 -0.00000 -0.03479 D49 -3.13752 -0.00000 0.00000 -0.00000 -0.00000 -3.13752 D50 2.03930 -0.00000 0.00000 -0.00000 -0.00000 2.03930 D51 -1.06343 -0.00000 0.00000 -0.00000 -0.00000 -1.06343 D52 -2.13359 0.00000 0.00000 0.00000 0.00000 -2.13359 D53 1.04686 0.00000 0.00000 0.00000 0.00000 1.04686 D54 1.01427 -0.00000 0.00000 0.00000 0.00000 1.01427 D55 3.11222 -0.00000 0.00000 0.00000 0.00000 3.11222 D56 -1.07508 -0.00000 0.00000 0.00000 0.00000 -1.07508 D57 -1.12993 0.00000 0.00000 0.00000 0.00000 -1.12992 D58 0.96802 0.00000 0.00000 0.00000 0.00000 0.96803 D59 3.06391 0.00000 0.00000 0.00000 0.00000 3.06391 D60 3.08607 0.00000 0.00000 0.00000 0.00000 3.08607 D61 -1.09917 -0.00000 0.00000 0.00000 0.00000 -1.09917 D62 0.99672 0.00000 0.00000 0.00000 0.00000 0.99672 D63 2.30832 -0.00000 0.00000 -0.00000 -0.00000 2.30832 D64 -0.84121 -0.00000 0.00000 -0.00000 -0.00000 -0.84121 D65 -1.82755 -0.00000 0.00000 -0.00000 -0.00000 -1.82755 D66 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0.02630 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 3.13106 0.00000 0.00000 0.00000 0.00000 3.13106 D105 -0.02257 0.00000 0.00000 0.00000 0.00000 -0.02257 D106 3.10359 -0.00000 0.00000 -0.00000 -0.00000 3.10359 D107 -3.12658 0.00000 0.00000 0.00000 0.00000 -3.12658 D108 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D109 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00972 -0.00000 0.00000 0.00000 0.00000 0.00972 D112 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D113 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D116 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D119 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D120 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D121 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D122 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D123 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 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=-6.352937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937764 8.032473 6.702991 2 9 0 -2.025751 10.800184 2.879814 3 9 0 2.343455 9.523447 -0.077922 4 8 0 1.114491 8.395785 4.410676 5 7 0 1.137572 11.172852 5.045433 6 7 0 2.196846 10.902032 5.852417 7 7 0 2.707170 12.561574 4.380217 8 7 0 -0.473089 7.344034 6.498479 9 7 0 3.683652 4.168817 12.060725 10 6 0 3.100445 11.764958 5.408848 11 6 0 1.466862 12.152788 4.176363 12 6 0 -0.069192 10.381842 5.128950 13 6 0 -0.038801 9.165500 4.168656 14 6 0 -1.325177 8.302118 4.376561 15 6 0 -1.316779 7.079574 3.458941 16 6 0 -1.448035 7.873002 5.808627 17 6 0 -2.168545 7.340705 8.068533 18 6 0 -0.856970 7.038135 7.786995 19 6 0 2.911943 4.660499 11.333479 20 6 0 0.108248 6.433835 8.706725 21 6 0 -0.194120 6.256951 10.066136 22 6 0 0.718244 5.676786 10.929255 23 6 0 1.969334 5.258358 10.448356 24 6 0 2.284341 5.434428 9.092830 25 6 0 1.362500 6.015029 8.237608 26 6 0 0.053223 9.654163 2.732150 27 6 0 1.166604 9.346417 1.948696 28 6 0 1.258494 9.835049 0.654110 29 6 0 0.275330 10.633146 0.088422 30 6 0 -0.839855 10.947315 0.857885 31 6 0 -0.929450 10.457630 2.150755 32 1 0 4.083633 11.823232 5.855024 33 1 0 0.775932 12.531986 3.434717 34 1 0 1.001291 7.993390 5.289385 35 1 0 -2.190998 8.926128 4.134577 36 1 0 -2.717260 7.181581 8.985571 37 1 0 -1.151592 6.586700 10.457897 38 1 0 0.475617 5.546741 11.978565 39 1 0 3.250943 5.112443 8.720034 40 1 0 1.604661 6.145437 7.188508 41 1 0 1.958667 8.734434 2.361082 42 1 0 0.384730 10.997592 -0.926358 43 1 0 -1.639413 11.568162 0.469937 44 1 0 -0.929108 11.020721 4.913619 45 1 0 -0.145038 10.035573 6.162342 46 1 0 -0.428023 6.473047 3.647662 47 1 0 -2.201801 6.461341 3.626255 48 1 0 -1.306826 7.385076 2.409432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807148 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669847 4.240966 4.788474 0.000000 5 N 5.405354 3.851675 5.515746 2.848781 0.000000 6 N 5.943237 5.164985 6.090231 3.087294 1.358907 7 N 7.600876 5.268230 5.407172 4.459972 2.198794 8 N 2.567177 5.239319 7.478756 2.825864 4.400615 9 N 9.352877 12.683116 13.334726 9.109945 10.234909 10 C 7.215692 5.796956 5.975119 4.036297 2.082194 11 C 6.539234 3.963449 5.077478 3.780759 1.350551 12 C 4.028132 3.010274 5.802518 2.421042 1.445321 13 C 4.013800 2.877720 4.882283 1.407522 2.486374 14 C 2.843487 2.995228 5.898552 2.441703 3.841046 15 C 3.749596 3.831575 5.646169 2.923915 5.029485 16 C 1.744881 4.180920 7.193804 2.965486 4.261085 17 C 1.713169 6.237884 9.564895 5.027070 5.895328 18 C 2.548230 6.292812 8.847395 4.138768 5.346985 19 C 8.187228 11.555994 12.417387 8.068977 9.224894 20 C 3.981053 7.587611 9.576631 4.828851 6.076417 21 C 4.689436 8.697072 10.954962 6.186380 7.151709 22 C 6.064401 9.928354 11.772682 7.074026 8.062378 23 C 6.767798 10.195851 11.363691 6.857681 8.053860 24 C 6.303296 9.271989 10.041227 5.662221 7.115196 25 C 4.991733 7.942538 9.078507 4.513858 6.069902 26 C 5.229097 2.378509 3.627499 2.351011 2.972122 27 C 6.416822 3.629263 2.350212 2.639652 3.595343 28 C 7.579368 4.083076 1.345402 4.025420 4.592173 29 C 7.799999 3.621429 2.352922 4.938810 5.060306 30 C 6.860232 2.348658 3.610623 4.790835 4.636447 31 C 5.535121 1.360421 4.068366 3.679150 3.628124 32 H 8.024271 6.871905 6.596748 4.759133 3.123733 33 H 6.687210 3.340133 4.883346 4.263247 2.138325 34 H 4.185207 4.779864 5.740249 0.973070 3.191718 35 H 2.820112 2.261376 6.217974 3.359130 4.117864 36 H 2.445978 7.131111 10.641525 6.089849 6.805488 37 H 4.402271 8.714640 11.482304 6.706474 7.454383 38 H 6.757346 10.800129 12.832065 8.111606 8.953192 39 H 7.134083 9.710926 9.883548 5.823687 7.395782 40 H 4.942697 7.308311 8.047221 3.608418 5.485057 41 H 6.581790 4.517963 2.592169 2.242354 3.718309 42 H 8.833904 4.509582 2.594138 5.982130 6.021609 43 H 7.282704 2.558623 4.510460 5.759982 5.366850 44 H 4.020718 2.321126 6.153615 3.364452 2.076460 45 H 3.479084 3.859625 6.737638 2.709917 2.045967 46 H 4.250370 4.676157 5.555718 2.580399 5.147137 47 H 3.532194 4.406101 6.614890 3.918569 5.946748 48 H 4.638290 3.521516 4.907556 3.299892 5.222149 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495030 6.467132 0.000000 9 N 9.278462 11.418497 7.635384 0.000000 10 C 1.325853 1.359171 5.788091 10.113800 0.000000 11 C 2.215045 1.321751 5.681526 11.437706 2.082793 12 C 2.434939 3.608326 3.356637 10.036683 3.469575 13 C 3.293738 4.372463 2.989049 10.055260 4.260296 14 C 4.619778 5.865390 2.479216 10.060761 5.713406 15 C 5.717121 6.862451 3.165524 10.366653 6.728062 16 C 4.739420 6.425635 1.306225 8.896288 5.999651 17 C 6.053995 8.039511 2.310769 7.761873 7.376326 18 C 5.291321 7.403891 1.378845 6.864037 6.607539 19 C 8.337274 10.526954 6.483597 1.168834 9.252574 20 C 5.698604 7.938655 2.458204 5.400290 6.946229 21 C 6.711849 8.971924 3.740020 4.834853 7.929856 22 C 7.433959 9.708040 4.881677 3.513950 8.556612 23 C 7.281859 9.523848 5.090875 2.593399 8.307340 24 C 6.356305 8.554747 4.240362 3.516852 7.369759 25 C 5.501642 7.716531 2.856608 4.838644 6.639579 26 C 3.986021 4.267622 4.449598 11.414523 4.572278 27 C 4.326705 4.315423 5.234372 11.635988 4.643462 28 C 5.389003 4.839057 6.584845 12.965278 5.452051 29 C 6.081789 5.296431 7.243425 14.026412 6.129372 30 C 5.845422 5.253003 6.703316 13.853295 6.075012 31 C 4.865545 4.756269 5.367070 12.611003 5.344561 32 H 2.099663 2.148221 6.421913 9.862088 1.081262 33 H 3.243612 2.150471 6.153172 12.361450 3.144660 34 H 3.194769 4.960334 2.014290 8.226388 4.318037 35 H 5.109633 6.104822 3.322990 10.952961 6.138574 36 H 6.914249 8.920653 3.353852 7.713948 8.224718 37 H 7.144548 9.355605 4.087899 5.638688 8.389700 38 H 8.316938 10.579348 5.844798 3.492407 9.418977 39 H 6.546273 8.638244 4.876856 3.498268 7.432534 40 H 4.976044 7.090052 2.495960 5.654001 6.081412 41 H 4.116386 4.391374 4.996468 10.858338 4.447091 42 H 7.017456 5.999959 8.319407 15.039261 6.935330 43 H 6.643170 5.930425 7.452978 14.745565 6.848199 44 H 3.266040 3.985131 4.029610 10.922787 4.127523 45 H 2.516193 4.206156 2.732212 9.157981 3.753890 46 H 5.600606 6.887397 2.981242 9.643390 6.599711 47 H 6.635030 7.866339 3.466592 10.537291 7.708424 48 H 6.041428 6.840490 4.173381 11.331225 6.899559 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345291 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831025 3.905173 2.547157 1.528630 0.000000 16 C 5.429317 2.942354 2.519126 1.500015 2.483501 17 C 7.177835 4.721964 4.803616 3.907203 4.694894 18 C 6.678064 4.343520 4.276384 3.667141 4.352607 19 C 10.461690 8.950816 8.963069 8.922627 9.259717 20 C 7.421350 5.330920 5.298838 4.929047 5.476031 21 C 8.497599 6.434760 6.577541 6.150874 6.752192 22 C 9.386191 7.510069 7.645256 7.348859 7.868591 23 C 9.334000 7.661707 7.663746 7.548839 7.935193 24 C 8.365182 6.762274 6.600407 6.595108 6.885874 25 C 7.360482 5.548202 5.333431 5.230875 5.580989 26 C 3.213604 2.507818 1.520134 2.536158 3.005601 27 C 3.595605 3.565573 2.532579 3.632363 3.686001 28 C 4.221563 4.699567 3.805694 4.783501 4.700186 29 C 4.521097 5.058534 4.347524 5.136482 5.150056 30 C 4.217393 4.376720 3.844185 4.428734 4.685335 31 C 3.566365 3.100877 2.556321 3.123627 3.643162 32 H 3.126340 4.455418 5.186699 6.621127 7.576804 33 H 1.082226 2.864923 3.540577 4.815964 5.840276 34 H 4.330839 2.622283 1.926569 2.518136 3.091768 35 H 4.877809 2.758612 2.165736 1.094346 2.151861 36 H 8.083827 5.668109 5.857708 4.943325 5.702227 37 H 8.791775 6.631166 6.887893 6.321031 7.018233 38 H 10.271163 8.401919 8.622919 8.284046 8.840037 39 H 8.567051 7.189280 6.925658 7.069700 7.239668 40 H 6.721627 4.999068 4.576162 4.598072 4.828777 41 H 3.901572 3.806213 2.728190 3.877200 3.830456 42 H 5.342588 6.103437 5.430940 6.189532 6.121833 43 H 4.871173 5.057604 4.692043 5.101716 5.402375 44 H 2.750600 1.092699 2.188483 2.799304 4.218888 45 H 3.320382 1.092499 2.177865 2.754379 4.173641 46 H 6.010788 4.195432 2.769880 2.163719 1.092418 47 H 6.793694 4.709187 3.505031 2.172531 1.092461 48 H 5.791932 4.231800 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498821 3.715164 1.403821 22 C 5.978040 4.391572 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270650 1.424566 2.806896 24 C 5.537442 4.950885 3.760973 2.452215 2.425545 25 C 4.153447 3.775484 2.485125 3.717518 1.403074 26 C 3.858888 6.226180 5.763983 10.348517 6.787421 27 C 4.889413 7.252483 6.596116 10.633823 7.434662 28 C 6.143612 8.540493 7.948331 11.981602 8.816798 29 C 6.580966 8.971893 8.571710 13.002904 9.588392 30 C 5.859277 8.171077 7.955787 12.780380 9.103553 31 C 4.508798 6.802255 6.592829 11.518917 7.761990 32 H 6.797487 8.005149 7.144174 9.093464 7.278838 33 H 5.682219 7.555898 7.196602 11.353999 8.088715 34 H 2.506652 4.265855 3.256332 7.161692 3.861081 35 H 2.112702 4.241472 4.322535 9.801010 5.692328 36 H 3.490268 1.080448 2.217620 6.599731 2.936048 37 H 4.833029 2.704030 2.724760 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178785 5.895800 4.631825 2.673811 3.409221 40 H 3.769284 4.054650 2.686023 4.592909 2.151141 41 H 4.922728 7.179927 6.343955 9.899979 6.998856 42 H 7.647359 10.039925 9.650991 14.030294 10.663048 43 H 6.495571 8.711489 8.641336 13.654567 9.862064 44 H 3.313376 5.003219 4.911464 9.819404 6.041795 45 H 2.549437 3.871751 3.482955 8.060844 4.417075 46 H 2.769489 4.829736 4.199690 8.573942 5.087558 47 H 2.706232 4.528600 4.410557 9.423094 5.581062 48 H 3.436937 5.724505 5.407488 10.240115 6.524048 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086382 9.135333 9.084845 7.952502 6.728117 27 C 8.791428 9.711728 9.465772 8.221414 7.119476 28 C 10.173451 11.097821 10.834143 9.572346 8.491926 29 C 10.905330 11.928341 11.793482 10.589718 9.429642 30 C 10.354148 11.473388 11.499257 10.390709 9.145388 31 C 8.991088 10.130816 10.212031 9.151689 7.876517 32 H 8.186337 8.651732 8.286528 7.384961 6.842258 33 H 9.181110 10.157027 10.174527 9.201351 8.116807 34 H 5.221262 6.103679 5.918825 4.760325 3.568810 35 H 6.804074 8.074006 8.403851 7.536902 6.159278 36 H 2.896342 4.224334 5.272826 5.299062 4.308681 37 H 1.085801 2.132230 3.391867 3.872567 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374978 9.181582 8.802682 7.504167 6.502625 42 H 11.985143 12.999145 12.838765 11.616429 10.476652 43 H 11.062769 12.233732 12.345264 11.285956 10.009270 44 H 7.055646 8.213360 8.499360 7.681063 6.430966 45 H 5.433231 6.516727 6.757386 5.971613 4.769085 46 H 6.426369 7.414146 7.312471 6.171345 4.948066 47 H 6.748675 7.904175 8.086198 7.145870 5.845340 48 H 7.818945 8.922250 8.937587 7.833857 6.555148 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445956 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540885 5.468371 6.243700 7.012358 7.069609 33 H 3.049226 3.536769 3.903602 3.879934 3.429579 34 H 3.193187 3.608076 4.994360 5.877528 5.635040 35 H 2.744698 4.028425 4.983852 5.036670 4.080134 36 H 7.272861 8.323973 9.605246 10.001407 9.152304 37 H 8.399290 9.241027 10.605401 11.222113 10.548572 38 H 10.126476 10.747711 12.134487 12.933952 12.432465 39 H 8.167459 8.253607 9.556777 10.669449 10.611020 40 H 5.880241 6.155794 7.512085 8.503991 8.313271 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164729 1.084088 44 H 2.755225 3.998259 4.933035 4.988327 4.057380 45 H 3.457022 4.466560 5.687770 6.117704 5.426906 46 H 3.345034 3.699402 4.807156 5.519901 5.288812 47 H 4.009822 4.741732 5.673553 6.004698 5.444514 48 H 2.665078 3.190140 3.957827 4.294213 3.913427 31 32 33 34 35 31 C 0.000000 32 H 6.381026 0.000000 33 H 2.976549 4.159460 0.000000 34 H 4.432971 4.948583 4.908098 0.000000 35 H 2.805806 7.122089 4.721725 3.520552 0.000000 36 H 7.787392 8.808939 8.464113 5.305510 5.181944 37 H 9.167445 8.718675 9.401427 5.772971 6.821852 38 H 11.075961 9.482082 11.039981 7.141957 8.947584 39 H 9.444689 7.344137 9.439803 5.012998 8.073744 40 H 7.098992 6.337259 7.454243 2.717656 5.609435 41 H 3.369698 5.124821 4.119825 3.168702 4.516830 42 H 3.389285 7.768572 4.639653 6.931150 6.044700 43 H 2.135996 7.862410 3.943700 6.555867 4.551282 44 H 2.819661 5.163124 2.716291 3.610037 2.566435 45 H 4.109290 4.601286 3.810539 2.499326 3.086851 46 H 4.285914 7.338390 6.181068 2.655115 3.059866 47 H 4.445931 8.557101 6.764341 3.920838 2.516681 48 H 3.106431 7.786296 5.646218 3.740533 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230010 0.000000 38 H 4.671743 2.457999 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474449 0.000000 41 H 8.255876 8.935596 10.239961 7.431357 5.489286 42 H 11.064836 12.305182 14.009178 11.657746 9.533241 43 H 9.639495 11.171942 13.159764 11.560969 9.223294 44 H 5.875140 7.102750 9.047164 8.177370 5.946722 45 H 4.767831 5.599970 7.373146 6.504743 4.387211 46 H 5.851145 6.849509 8.430810 6.412098 4.095940 47 H 5.432007 6.913030 8.818511 7.582779 5.222891 48 H 6.728769 8.089456 9.905801 8.109367 5.731756 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481272 5.985986 4.533269 0.000000 45 H 4.535208 7.173270 6.081567 1.773300 0.000000 46 H 3.530643 6.484885 6.125814 4.747112 4.369815 47 H 4.906843 6.927770 6.029780 4.905609 4.841192 48 H 3.533631 5.199916 4.622820 4.430750 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7397669359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 850. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2200 1149. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 3 cycles NFock= 3 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 -0.000000022 -0.000002162 -0.000000500 2 9 -0.000001105 -0.000000545 0.000000578 3 9 -0.000000127 0.000002862 0.000000508 4 8 0.000000201 0.000000716 0.000000119 5 7 -0.000001486 0.000000810 0.000001177 6 7 -0.000001196 0.000000679 0.000000522 7 7 -0.000002153 0.000001808 0.000001513 8 7 0.000000350 -0.000000751 -0.000000307 9 7 0.000001931 -0.000000187 -0.000001030 10 6 -0.000001938 0.000001579 0.000001522 11 6 -0.000001990 0.000000732 0.000000945 12 6 -0.000001039 -0.000000110 0.000000649 13 6 -0.000000187 0.000000217 0.000000186 14 6 0.000000197 -0.000000584 -0.000000196 15 6 0.000001027 -0.000000325 -0.000000578 16 6 0.000000613 -0.000001267 -0.000000198 17 6 0.000000586 -0.000002266 -0.000000534 18 6 0.000000867 -0.000001409 -0.000000795 19 6 0.000001556 -0.000000287 -0.000001081 20 6 0.000000916 -0.000001129 -0.000000738 21 6 0.000000893 -0.000001713 -0.000000859 22 6 0.000001182 -0.000001500 -0.000000846 23 6 0.000001476 -0.000000658 -0.000000865 24 6 0.000001362 0.000000005 -0.000000809 25 6 0.000001111 -0.000000255 -0.000000667 26 6 -0.000000337 0.000000661 0.000000384 27 6 -0.000000105 0.000001558 0.000000271 28 6 -0.000000367 0.000002024 0.000000521 29 6 -0.000000656 0.000001595 0.000000628 30 6 -0.000000936 0.000000783 0.000000552 31 6 -0.000000823 0.000000335 0.000000548 32 1 -0.000001881 0.000002018 0.000001359 33 1 -0.000002126 0.000000902 0.000001218 34 1 0.000000343 0.000000475 -0.000000178 35 1 -0.000000171 -0.000000984 -0.000000111 36 1 0.000000400 -0.000002817 -0.000000615 37 1 0.000000650 -0.000002392 -0.000000716 38 1 0.000001112 -0.000001942 -0.000000906 39 1 0.000001614 0.000000645 -0.000000797 40 1 0.000001179 0.000000161 -0.000000520 41 1 0.000000114 0.000001906 0.000000189 42 1 -0.000000855 0.000002009 0.000000787 43 1 -0.000001314 0.000000451 0.000000769 44 1 -0.000001424 -0.000000504 0.000000620 45 1 -0.000000929 -0.000000468 0.000000350 46 1 0.000001270 0.000000162 -0.000000712 47 1 0.000001314 -0.000000856 -0.000000859 48 1 0.000000905 0.000000022 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000053 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 33 DE= 1.41D-11 DEPred=-6.35D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00217 0.00333 0.00406 0.00708 Eigenvalues --- 0.00866 0.00959 0.01204 0.01262 0.01630 Eigenvalues --- 0.01639 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02253 0.02258 0.02270 0.02346 Eigenvalues --- 0.02357 0.02447 0.03325 0.03532 0.04074 Eigenvalues --- 0.04435 0.04661 0.04987 0.05038 0.05337 Eigenvalues --- 0.05549 0.05648 0.05933 0.06590 0.06776 Eigenvalues --- 0.07575 0.08373 0.08808 0.09558 0.12735 Eigenvalues --- 0.15392 0.15631 0.15867 0.15972 0.15996 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16018 Eigenvalues --- 0.16024 0.16053 0.16176 0.16500 0.16810 Eigenvalues --- 0.19184 0.19444 0.20604 0.22036 0.22185 Eigenvalues --- 0.22656 0.22973 0.23220 0.23442 0.24223 Eigenvalues --- 0.24487 0.24612 0.24849 0.24945 0.25003 Eigenvalues --- 0.25118 0.25252 0.25996 0.26092 0.26477 Eigenvalues --- 0.28123 0.29557 0.29907 0.29946 0.31436 Eigenvalues --- 0.33623 0.34062 0.34319 0.34495 0.34544 Eigenvalues --- 0.34612 0.34872 0.34994 0.35321 0.35395 Eigenvalues --- 0.35443 0.35482 0.35489 0.35531 0.35567 Eigenvalues --- 0.35771 0.36000 0.36510 0.37322 0.38436 Eigenvalues --- 0.38764 0.39752 0.41574 0.42136 0.42277 Eigenvalues --- 0.43091 0.43403 0.45210 0.45442 0.46542 Eigenvalues --- 0.46649 0.46872 0.47031 0.47371 0.47591 Eigenvalues --- 0.47910 0.49475 0.49701 0.50240 0.51384 Eigenvalues --- 0.52044 0.53409 0.53598 0.54915 0.58312 Eigenvalues --- 0.63380 0.66892 1.22600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.52066307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65570532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54244 -0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 -0.00000 0.00000 -0.00000 -0.00000 1.83884 R7 2.56796 -0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 -0.00000 0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 0.00000 0.00000 0.00000 0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 R18 2.92912 -0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R20 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 -0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 0.00000 0.00000 0.00000 0.00000 2.83462 R25 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 -0.00000 0.00000 -0.00000 -0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 0.00000 0.00000 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 -0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A4 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 -0.00000 0.00000 -0.00000 -0.00000 2.26252 A6 1.77508 0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 0.00000 -0.00000 -0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A11 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A12 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14071 0.00000 0.00000 0.00000 0.00000 2.14071 A14 2.20983 0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A17 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A18 1.93067 0.00000 0.00000 -0.00000 -0.00000 1.93067 A19 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A20 1.89345 -0.00000 0.00000 0.00000 0.00000 1.89345 A21 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A22 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A23 1.86364 0.00000 0.00000 0.00000 0.00000 1.86364 A24 1.91229 0.00000 0.00000 -0.00000 -0.00000 1.91229 A25 1.91175 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A26 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A27 1.93625 -0.00000 0.00000 0.00000 0.00000 1.93625 A28 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A29 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.92277 -0.00000 0.00000 -0.00000 -0.00000 1.92277 A31 1.90461 -0.00000 0.00000 -0.00000 -0.00000 1.90461 A32 1.88539 0.00000 0.00000 -0.00000 -0.00000 1.88539 A33 1.92283 0.00000 0.00000 -0.00000 -0.00000 1.92283 A34 1.93500 -0.00000 0.00000 -0.00000 -0.00000 1.93500 A35 1.93144 0.00000 0.00000 0.00000 0.00000 1.93144 A36 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A37 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88981 A38 1.88870 0.00000 0.00000 -0.00000 -0.00000 1.88870 A39 1.98619 0.00000 0.00000 0.00000 0.00000 1.98619 A40 2.13309 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A59 2.08707 -0.00000 0.00000 -0.00000 -0.00000 2.08707 A60 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A61 2.08850 -0.00000 0.00000 0.00000 0.00000 2.08850 A62 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A63 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A64 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A65 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A66 2.10348 0.00000 0.00000 0.00000 0.00000 2.10348 A67 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A68 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A69 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A70 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A71 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A72 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A73 2.07488 -0.00000 0.00000 -0.00000 -0.00000 2.07488 A74 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.12116 -0.00000 0.00000 -0.00000 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0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.572924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937765 8.032468 6.702990 2 9 0 -2.025752 10.800183 2.879815 3 9 0 2.343453 9.523448 -0.077922 4 8 0 1.114491 8.395784 4.410676 5 7 0 1.137574 11.172850 5.045433 6 7 0 2.196847 10.902026 5.852417 7 7 0 2.707174 12.561570 4.380220 8 7 0 -0.473088 7.344035 6.498479 9 7 0 3.683654 4.168823 12.060727 10 6 0 3.100447 11.764953 5.408852 11 6 0 1.466867 12.152784 4.176361 12 6 0 -0.069192 10.381842 5.128949 13 6 0 -0.038801 9.165500 4.168656 14 6 0 -1.325177 8.302119 4.376562 15 6 0 -1.316782 7.079576 3.458940 16 6 0 -1.448036 7.873002 5.808627 17 6 0 -2.168545 7.340701 8.068532 18 6 0 -0.856970 7.038134 7.786994 19 6 0 2.911944 4.660503 11.333480 20 6 0 0.108248 6.433835 8.706724 21 6 0 -0.194121 6.256948 10.066135 22 6 0 0.718242 5.676784 10.929254 23 6 0 1.969335 5.258361 10.448357 24 6 0 2.284343 5.434434 9.092831 25 6 0 1.362502 6.015033 8.237608 26 6 0 0.053223 9.654163 2.732150 27 6 0 1.166603 9.346417 1.948695 28 6 0 1.258493 9.835050 0.654110 29 6 0 0.275329 10.633146 0.088423 30 6 0 -0.839856 10.947316 0.857886 31 6 0 -0.929451 10.457630 2.150756 32 1 0 4.083634 11.823227 5.855029 33 1 0 0.775939 12.531982 3.434714 34 1 0 1.001292 7.993392 5.289386 35 1 0 -2.190999 8.926130 4.134578 36 1 0 -2.717261 7.181575 8.985569 37 1 0 -1.151595 6.586694 10.457895 38 1 0 0.475615 5.546737 11.978564 39 1 0 3.250947 5.112452 8.720037 40 1 0 1.604664 6.145443 7.188510 41 1 0 1.958666 8.734434 2.361081 42 1 0 0.384727 10.997593 -0.926358 43 1 0 -1.639415 11.568163 0.469938 44 1 0 -0.929107 11.020723 4.913615 45 1 0 -0.145041 10.035574 6.162341 46 1 0 -0.428026 6.473048 3.647660 47 1 0 -2.201805 6.461344 3.626255 48 1 0 -1.306830 7.385078 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807148 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669848 4.240966 4.788474 0.000000 5 N 5.405357 3.851676 5.515745 2.848779 0.000000 6 N 5.943239 5.164985 6.090229 3.087290 1.358907 7 N 7.600879 5.268234 5.407172 4.459971 2.198794 8 N 2.567177 5.239317 7.478756 2.825864 4.400613 9 N 9.352876 12.683114 13.334727 9.109944 10.234904 10 C 7.215694 5.796958 5.975122 4.036295 2.082193 11 C 6.539238 3.963451 5.077474 3.780756 1.350551 12 C 4.028136 3.010273 5.802517 2.421042 1.445321 13 C 4.013801 2.877720 4.882283 1.407522 2.486373 14 C 2.843487 2.995226 5.898553 2.441704 3.841045 15 C 3.749593 3.831572 5.646169 2.923917 5.029484 16 C 1.744881 4.180919 7.193804 2.965486 4.261085 17 C 1.713169 6.237883 9.564896 5.027071 5.895331 18 C 2.548230 6.292811 8.847395 4.138768 5.346984 19 C 8.187227 11.555992 12.417388 8.068976 9.224889 20 C 3.981053 7.587610 9.576631 4.828851 6.076416 21 C 4.689435 8.697071 10.954962 6.186380 7.151710 22 C 6.064400 9.928353 11.772683 7.074026 8.062378 23 C 6.767797 10.195849 11.363692 6.857680 8.053856 24 C 6.303296 9.271987 10.041227 5.662219 7.115190 25 C 4.991733 7.942535 9.078507 4.513857 6.069897 26 C 5.229098 2.378509 3.627499 2.351011 2.972121 27 C 6.416823 3.629263 2.350212 2.639653 3.595341 28 C 7.579369 4.083076 1.345402 4.025420 4.592172 29 C 7.800000 3.621429 2.352921 4.938811 5.060306 30 C 6.860233 2.348658 3.610623 4.790835 4.636447 31 C 5.535122 1.360421 4.068366 3.679150 3.628125 32 H 8.024272 6.871908 6.596752 4.759132 3.123733 33 H 6.687215 3.340137 4.883339 4.263244 2.138325 34 H 4.185209 4.779864 5.740250 0.973070 3.191714 35 H 2.820111 2.261374 6.217974 3.359130 4.117864 36 H 2.445978 7.131111 10.641526 6.089850 6.805491 37 H 4.402270 8.714639 11.482305 6.706475 7.454386 38 H 6.757345 10.800128 12.832066 8.111607 8.953192 39 H 7.134083 9.710923 9.883548 5.823685 7.395775 40 H 4.942697 7.308308 8.047221 3.608416 5.485050 41 H 6.581791 4.517963 2.592169 2.242354 3.718307 42 H 8.833904 4.509582 2.594138 5.982130 6.021609 43 H 7.282704 2.558624 4.510460 5.759982 5.366851 44 H 4.020726 2.321123 6.153611 3.364452 2.076460 45 H 3.479087 3.859621 6.737638 2.709919 2.045967 46 H 4.250368 4.676154 5.555718 2.580401 5.147137 47 H 3.532191 4.406097 6.614891 3.918570 5.946748 48 H 4.638288 3.521513 4.907557 3.299894 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495025 6.467129 0.000000 9 N 9.278455 11.418489 7.635383 0.000000 10 C 1.325853 1.359171 5.788088 10.113791 0.000000 11 C 2.215046 1.321751 5.681524 11.437700 2.082793 12 C 2.434939 3.608326 3.356637 10.036682 3.469575 13 C 3.293736 4.372463 2.989049 10.055259 4.260296 14 C 4.619775 5.865390 2.479216 10.060761 5.713405 15 C 5.717118 6.862451 3.165525 10.366656 6.728062 16 C 4.739418 6.425635 1.306225 8.896287 5.999650 17 C 6.053995 8.039513 2.310769 7.761872 7.376326 18 C 5.291319 7.403890 1.378845 6.864037 6.607536 19 C 8.337267 10.526947 6.483596 1.168834 9.252565 20 C 5.698600 7.938652 2.458204 5.400290 6.946225 21 C 6.711848 8.971923 3.740020 4.834853 7.929854 22 C 7.433956 9.708037 4.881677 3.513950 8.556608 23 C 7.281853 9.523842 5.090875 2.593399 8.307333 24 C 6.356296 8.554739 4.240362 3.516852 7.369749 25 C 5.501634 7.716523 2.856608 4.838643 6.639571 26 C 3.986019 4.267623 4.449598 11.414522 4.572280 27 C 4.326703 4.315423 5.234372 11.635988 4.643463 28 C 5.389002 4.839058 6.584844 12.965278 5.452054 29 C 6.081789 5.296434 7.243424 14.026411 6.129376 30 C 5.845422 5.253007 6.703315 13.853294 6.075015 31 C 4.865545 4.756271 5.367069 12.611001 5.344564 32 H 2.099663 2.148222 6.421909 9.862077 1.081262 33 H 3.243612 2.150471 6.153171 12.361445 3.144660 34 H 3.194763 4.960330 2.014290 8.226387 4.318032 35 H 5.109631 6.104823 3.322990 10.952960 6.138574 36 H 6.914251 8.920655 3.353852 7.713947 8.224718 37 H 7.144549 9.355607 4.087898 5.638687 8.389700 38 H 8.316937 10.579347 5.844797 3.492407 9.418974 39 H 6.546261 8.638232 4.876856 3.498268 7.432521 40 H 4.976033 7.090042 2.495961 5.654001 6.081401 41 H 4.116383 4.391373 4.996469 10.858338 4.447091 42 H 7.017456 5.999962 8.319406 15.039261 6.935334 43 H 6.643171 5.930430 7.452977 14.745564 6.848203 44 H 3.266041 3.985130 4.029612 10.922787 4.127522 45 H 2.516194 4.206155 2.732212 9.157981 3.753890 46 H 5.600604 6.887396 2.981245 9.643395 6.599711 47 H 6.635028 7.866340 3.466594 10.537295 7.708424 48 H 6.041426 6.840490 4.173382 11.331228 6.899559 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345289 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831023 3.905172 2.547157 1.528630 0.000000 16 C 5.429317 2.942355 2.519126 1.500015 2.483501 17 C 7.177838 4.721967 4.803617 3.907203 4.694893 18 C 6.678063 4.343522 4.276384 3.667141 4.352608 19 C 10.461685 8.950815 8.963068 8.922627 9.259720 20 C 7.421348 5.330921 5.298838 4.929047 5.476032 21 C 8.497599 6.434761 6.577542 6.150874 6.752192 22 C 9.386190 7.510070 7.645256 7.348859 7.868592 23 C 9.333995 7.661707 7.663745 7.548839 7.935196 24 C 8.365175 6.762272 6.600406 6.595108 6.885878 25 C 7.360476 5.548200 5.333429 5.230876 5.580993 26 C 3.213603 2.507817 1.520134 2.536158 3.005600 27 C 3.595601 3.565572 2.532579 3.632363 3.686002 28 C 4.221559 4.699565 3.805694 4.783501 4.700186 29 C 4.521095 5.058533 4.347524 5.136482 5.150055 30 C 4.217393 4.376719 3.844184 4.428734 4.685334 31 C 3.566366 3.100875 2.556321 3.123626 3.643161 32 H 3.126340 4.455418 5.186699 6.621127 7.576804 33 H 1.082226 2.864922 3.540575 4.815964 5.840274 34 H 4.330834 2.622283 1.926569 2.518138 3.091772 35 H 4.877809 2.758611 2.165736 1.094346 2.151861 36 H 8.083831 5.668113 5.857709 4.943325 5.702225 37 H 8.791778 6.631169 6.887893 6.321030 7.018232 38 H 10.271163 8.401921 8.622919 8.284046 8.840038 39 H 8.567041 7.189277 6.925656 7.069700 7.239672 40 H 6.721619 4.999065 4.576160 4.598072 4.828782 41 H 3.901567 3.806213 2.728190 3.877201 3.830458 42 H 5.342587 6.103436 5.430939 6.189532 6.121832 43 H 4.871175 5.057602 4.692042 5.101715 5.402373 44 H 2.750599 1.092699 2.188483 2.799305 4.218887 45 H 3.320382 1.092499 2.177865 2.754378 4.173641 46 H 6.010786 4.195433 2.769880 2.163719 1.092418 47 H 6.793693 4.709186 3.505031 2.172531 1.092461 48 H 5.791930 4.231799 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607171 5.695209 0.000000 20 C 3.590569 2.532486 1.463806 4.231460 0.000000 21 C 4.723378 3.010529 2.498820 3.715163 1.403821 22 C 5.978039 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207855 4.270649 1.424566 2.806896 24 C 5.537442 4.950884 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485124 3.717518 1.403074 26 C 3.858888 6.226181 5.763983 10.348516 6.787420 27 C 4.889413 7.252483 6.596116 10.633823 7.434662 28 C 6.143613 8.540493 7.948331 11.981602 8.816798 29 C 6.580966 8.971893 8.571710 13.002904 9.588392 30 C 5.859277 8.171077 7.955786 12.780379 9.103553 31 C 4.508798 6.802255 6.592829 11.518916 7.761989 32 H 6.797486 8.005148 7.144171 9.093453 7.278833 33 H 5.682220 7.555902 7.196603 11.353995 8.088714 34 H 2.506653 4.265856 3.256332 7.161691 3.861081 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490267 1.080448 2.217620 6.599730 2.936047 37 H 4.833028 2.704028 2.724759 4.581398 2.162676 38 H 6.868775 5.049578 4.644277 2.671562 3.409815 39 H 6.178784 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054650 2.686023 4.592908 2.151140 41 H 4.922728 7.179928 6.343956 9.899979 6.998856 42 H 7.647359 10.039925 9.650991 14.030294 10.663048 43 H 6.495571 8.711489 8.641336 13.654566 9.862063 44 H 3.313379 5.003226 4.911468 9.819405 6.041798 45 H 2.549437 3.871754 3.482957 8.060845 4.417076 46 H 2.769489 4.829735 4.199691 8.573946 5.087560 47 H 2.706232 4.528598 4.410558 9.423098 5.581064 48 H 3.436938 5.724504 5.407488 10.240118 6.524049 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086382 9.135333 9.084845 7.952500 6.728116 27 C 8.791428 9.711729 9.465772 8.221413 7.119475 28 C 10.173451 11.097821 10.834143 9.572346 8.491925 29 C 10.905330 11.928341 11.793482 10.589717 9.429642 30 C 10.354147 11.473388 11.499256 10.390708 9.145387 31 C 8.991088 10.130815 10.212029 9.151687 7.876515 32 H 8.186334 8.651727 8.286519 7.384950 6.842248 33 H 9.181111 10.157027 10.174524 9.201345 8.116802 34 H 5.221262 6.103680 5.918825 4.760324 3.568808 35 H 6.804073 8.074005 8.403851 7.536902 6.159278 36 H 2.896341 4.224333 5.272825 5.299061 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374979 9.181583 8.802683 7.504167 6.502625 42 H 11.985143 12.999145 12.838765 11.616429 10.476651 43 H 11.062769 12.233731 12.345263 11.285955 10.009268 44 H 7.055651 8.213364 8.499361 7.681063 6.430966 45 H 5.433233 6.516730 6.757387 5.971613 4.769085 46 H 6.426370 7.414148 7.312475 6.171350 4.948070 47 H 6.748676 7.904177 8.086201 7.145875 5.845345 48 H 7.818946 8.922252 8.937590 7.833861 6.555151 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540887 5.468373 6.243704 7.012363 7.069613 33 H 3.049223 3.536763 3.903596 3.879930 3.429578 34 H 3.193187 3.608077 4.994361 5.877529 5.635041 35 H 2.744698 4.028426 4.983853 5.036671 4.080134 36 H 7.272862 8.323974 9.605247 10.001408 9.152305 37 H 8.399290 9.241028 10.605402 11.222114 10.548572 38 H 10.126477 10.747712 12.134488 12.933953 12.432465 39 H 8.167457 8.253606 9.556777 10.669448 10.611019 40 H 5.880240 6.155793 7.512084 8.503990 8.313270 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164729 1.084089 44 H 2.755222 3.998256 4.933032 4.988323 4.057375 45 H 3.457021 4.466560 5.687770 6.117703 5.426904 46 H 3.345034 3.699402 4.807156 5.519900 5.288811 47 H 4.009821 4.741732 5.673553 6.004697 5.444512 48 H 2.665077 3.190141 3.957827 4.294211 3.913424 31 32 33 34 35 31 C 0.000000 32 H 6.381029 0.000000 33 H 2.976549 4.159460 0.000000 34 H 4.432971 4.948579 4.908095 0.000000 35 H 2.805806 7.122088 4.721726 3.520554 0.000000 36 H 7.787392 8.808938 8.464118 5.305511 5.181943 37 H 9.167445 8.718674 9.401431 5.772972 6.821851 38 H 11.075960 9.482078 11.039982 7.141958 8.947583 39 H 9.444687 7.344123 9.439795 5.012996 8.073744 40 H 7.098990 6.337247 7.454236 2.717654 5.609436 41 H 3.369698 5.124823 4.119818 3.168703 4.516831 42 H 3.389285 7.768577 4.639649 6.931150 6.044700 43 H 2.135996 7.862414 3.943701 6.555867 4.551282 44 H 2.819657 5.163124 2.716290 3.610038 2.566435 45 H 4.109288 4.601287 3.810539 2.499327 3.086848 46 H 4.285912 7.338391 6.181065 2.655120 3.059866 47 H 4.445929 8.557101 6.764340 3.920842 2.516681 48 H 3.106429 7.786297 5.646215 3.740536 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230008 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957602 2.474448 0.000000 41 H 8.255877 8.935598 10.239962 7.431356 5.489286 42 H 11.064837 12.305183 14.009179 11.657745 9.533240 43 H 9.639496 11.171941 13.159764 11.560967 9.223293 44 H 5.875148 7.102756 9.047169 8.177368 5.946721 45 H 4.767835 5.599974 7.373149 6.504742 4.387209 46 H 5.851144 6.849509 8.430812 6.412104 4.095946 47 H 5.432005 6.913028 8.818512 7.582785 5.222897 48 H 6.728768 8.089455 9.905802 8.109371 5.731761 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985982 4.533265 0.000000 45 H 4.535210 7.173269 6.081565 1.773300 0.000000 46 H 3.530645 6.484883 6.125812 4.747112 4.369817 47 H 4.906844 6.927769 6.029777 4.905609 4.841192 48 H 3.533633 5.199914 4.622817 4.430748 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7399438176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3412 1976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1149. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 3 cycles NFock= 3 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 0.000000150 -0.000002228 -0.000000428 2 9 -0.000001111 -0.000000495 0.000000490 3 9 -0.000000115 0.000002863 0.000000501 4 8 0.000000110 0.000000763 0.000000012 5 7 -0.000001358 0.000000375 0.000000819 6 7 -0.000001483 0.000001145 0.000001070 7 7 -0.000002092 0.000001649 0.000001394 8 7 0.000000518 -0.000000773 -0.000000422 9 7 0.000001868 -0.000000145 -0.000001084 10 6 -0.000001838 0.000001482 0.000001130 11 6 -0.000001998 0.000001222 0.000001395 12 6 -0.000000993 -0.000000164 0.000000502 13 6 -0.000000292 0.000000169 0.000000178 14 6 0.000000225 -0.000000614 -0.000000224 15 6 0.000000975 -0.000000307 -0.000000585 16 6 0.000000423 -0.000001112 -0.000000397 17 6 0.000000417 -0.000002234 -0.000000531 18 6 0.000000665 -0.000001378 -0.000000603 19 6 0.000001798 -0.000000445 -0.000000866 20 6 0.000000882 -0.000001135 -0.000000661 21 6 0.000000869 -0.000001726 -0.000000755 22 6 0.000001061 -0.000001458 -0.000000823 23 6 0.000001394 -0.000000614 -0.000000896 24 6 0.000001451 -0.000000019 -0.000000861 25 6 0.000001154 -0.000000264 -0.000000694 26 6 -0.000000358 0.000000643 0.000000328 27 6 -0.000000153 0.000001563 0.000000293 28 6 -0.000000332 0.000002017 0.000000476 29 6 -0.000000695 0.000001617 0.000000665 30 6 -0.000000968 0.000000778 0.000000623 31 6 -0.000000814 0.000000314 0.000000458 32 1 -0.000001905 0.000001990 0.000001326 33 1 -0.000002087 0.000000891 0.000001282 34 1 0.000000306 0.000000432 -0.000000117 35 1 -0.000000099 -0.000001018 -0.000000088 36 1 0.000000456 -0.000002812 -0.000000696 37 1 0.000000674 -0.000002396 -0.000000721 38 1 0.000001126 -0.000001950 -0.000000894 39 1 0.000001670 0.000000621 -0.000000805 40 1 0.000001202 0.000000179 -0.000000645 41 1 0.000000144 0.000001877 0.000000215 42 1 -0.000000854 0.000002010 0.000000782 43 1 -0.000001295 0.000000437 0.000000779 44 1 -0.000001341 -0.000000551 0.000000678 45 1 -0.000000909 -0.000000480 0.000000455 46 1 0.000001329 0.000000123 -0.000000700 47 1 0.000001320 -0.000000866 -0.000000860 48 1 0.000000905 0.000000022 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 1.05D-11 DEPred=-3.57D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00221 0.00332 0.00404 0.00707 Eigenvalues --- 0.00866 0.00959 0.01205 0.01262 0.01630 Eigenvalues --- 0.01639 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02253 0.02258 0.02270 0.02346 Eigenvalues --- 0.02356 0.02447 0.03322 0.03528 0.04077 Eigenvalues --- 0.04449 0.04667 0.04987 0.05038 0.05335 Eigenvalues --- 0.05547 0.05648 0.05931 0.06590 0.06778 Eigenvalues --- 0.07576 0.08374 0.08814 0.09561 0.12734 Eigenvalues --- 0.15389 0.15619 0.15863 0.15976 0.15996 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16024 0.16056 0.16175 0.16505 0.16799 Eigenvalues --- 0.19189 0.19453 0.20594 0.22037 0.22175 Eigenvalues --- 0.22682 0.22967 0.23203 0.23441 0.24220 Eigenvalues --- 0.24473 0.24621 0.24863 0.24933 0.25000 Eigenvalues --- 0.25122 0.25247 0.26015 0.26097 0.26515 Eigenvalues --- 0.28044 0.29561 0.29912 0.29941 0.31458 Eigenvalues --- 0.33647 0.34015 0.34328 0.34493 0.34544 Eigenvalues --- 0.34616 0.34869 0.34993 0.35321 0.35395 Eigenvalues --- 0.35446 0.35483 0.35490 0.35532 0.35567 Eigenvalues --- 0.35772 0.36001 0.36487 0.37339 0.38477 Eigenvalues --- 0.38798 0.39739 0.41588 0.42197 0.42278 Eigenvalues --- 0.43060 0.43419 0.45204 0.45398 0.46557 Eigenvalues --- 0.46644 0.46862 0.47026 0.47346 0.47582 Eigenvalues --- 0.47905 0.49480 0.49733 0.50235 0.51237 Eigenvalues --- 0.52036 0.53407 0.53582 0.54893 0.58332 Eigenvalues --- 0.63397 0.66872 1.22608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.34823701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65512639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54244 -0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 -0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 -0.00000 0.00000 -0.00000 -0.00000 1.83884 R7 2.56796 -0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 0.00000 0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 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2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 -0.00000 0.00000 -0.00000 -0.00000 2.62063 R46 2.04575 0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 0.00000 0.00000 0.00000 0.00000 1.55910 A2 1.86095 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.384896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937766 8.032469 6.702990 2 9 0 -2.025752 10.800184 2.879814 3 9 0 2.343454 9.523447 -0.077922 4 8 0 1.114490 8.395784 4.410675 5 7 0 1.137574 11.172850 5.045433 6 7 0 2.196848 10.902026 5.852417 7 7 0 2.707174 12.561570 4.380219 8 7 0 -0.473089 7.344035 6.498479 9 7 0 3.683655 4.168824 12.060727 10 6 0 3.100448 11.764952 5.408849 11 6 0 1.466866 12.152785 4.176363 12 6 0 -0.069191 10.381841 5.128950 13 6 0 -0.038802 9.165500 4.168656 14 6 0 -1.325178 8.302119 4.376562 15 6 0 -1.316782 7.079576 3.458940 16 6 0 -1.448036 7.873002 5.808627 17 6 0 -2.168546 7.340701 8.068532 18 6 0 -0.856970 7.038134 7.786994 19 6 0 2.911944 4.660504 11.333480 20 6 0 0.108248 6.433835 8.706724 21 6 0 -0.194121 6.256948 10.066135 22 6 0 0.718242 5.676784 10.929254 23 6 0 1.969335 5.258361 10.448357 24 6 0 2.284344 5.434435 9.092831 25 6 0 1.362502 6.015034 8.237609 26 6 0 0.053223 9.654162 2.732150 27 6 0 1.166603 9.346417 1.948695 28 6 0 1.258494 9.835050 0.654110 29 6 0 0.275330 10.633146 0.088423 30 6 0 -0.839855 10.947316 0.857885 31 6 0 -0.929451 10.457630 2.150755 32 1 0 4.083636 11.823225 5.855025 33 1 0 0.775936 12.531985 3.434718 34 1 0 1.001290 7.993391 5.289385 35 1 0 -2.190999 8.926130 4.134578 36 1 0 -2.717261 7.181575 8.985569 37 1 0 -1.151595 6.586693 10.457895 38 1 0 0.475615 5.546736 11.978564 39 1 0 3.250948 5.112454 8.720037 40 1 0 1.604664 6.145445 7.188510 41 1 0 1.958666 8.734433 2.361082 42 1 0 0.384729 10.997593 -0.926358 43 1 0 -1.639414 11.568163 0.469937 44 1 0 -0.929107 11.020722 4.913617 45 1 0 -0.145040 10.035573 6.162342 46 1 0 -0.428026 6.473047 3.647660 47 1 0 -2.201805 6.461343 3.626255 48 1 0 -1.306830 7.385078 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807150 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669848 4.240966 4.788474 0.000000 5 N 5.405357 3.851677 5.515745 2.848780 0.000000 6 N 5.943239 5.164986 6.090229 3.087292 1.358907 7 N 7.600880 5.268233 5.407171 4.459971 2.198794 8 N 2.567177 5.239319 7.478756 2.825863 4.400613 9 N 9.352877 12.683115 13.334726 9.109944 10.234904 10 C 7.215695 5.796958 5.975118 4.036295 2.082193 11 C 6.539238 3.963451 5.077476 3.780758 1.350551 12 C 4.028135 3.010274 5.802518 2.421042 1.445321 13 C 4.013801 2.877720 4.882283 1.407522 2.486373 14 C 2.843487 2.995228 5.898553 2.441703 3.841046 15 C 3.749593 3.831573 5.646169 2.923916 5.029485 16 C 1.744881 4.180921 7.193804 2.965486 4.261085 17 C 1.713169 6.237885 9.564896 5.027070 5.895331 18 C 2.548230 6.292812 8.847395 4.138767 5.346984 19 C 8.187227 11.555993 12.417387 8.068977 9.224889 20 C 3.981053 7.587611 9.576631 4.828851 6.076415 21 C 4.689435 8.697073 10.954962 6.186381 7.151710 22 C 6.064401 9.928354 11.772683 7.074026 8.062378 23 C 6.767798 10.195850 11.363691 6.857680 8.053856 24 C 6.303296 9.271988 10.041226 5.662219 7.115189 25 C 4.991733 7.942536 9.078506 4.513856 6.069896 26 C 5.229099 2.378509 3.627499 2.351011 2.972122 27 C 6.416823 3.629263 2.350212 2.639652 3.595342 28 C 7.579369 4.083076 1.345402 4.025420 4.592172 29 C 7.800001 3.621429 2.352921 4.938810 5.060306 30 C 6.860234 2.348658 3.610623 4.790835 4.636448 31 C 5.535123 1.360422 4.068366 3.679150 3.628125 32 H 8.024273 6.871907 6.596747 4.759131 3.123733 33 H 6.687214 3.340136 4.883344 4.263247 2.138325 34 H 4.185208 4.779865 5.740249 0.973070 3.191715 35 H 2.820112 2.261375 6.217975 3.359130 4.117864 36 H 2.445979 7.131112 10.641526 6.089850 6.805491 37 H 4.402271 8.714641 11.482305 6.706476 7.454387 38 H 6.757345 10.800130 12.832065 8.111607 8.953192 39 H 7.134083 9.710923 9.883546 5.823685 7.395773 40 H 4.942697 7.308309 8.047219 3.608415 5.485048 41 H 6.581791 4.517963 2.592169 2.242354 3.718307 42 H 8.833905 4.509582 2.594138 5.982130 6.021609 43 H 7.282705 2.558624 4.510460 5.759982 5.366851 44 H 4.020725 2.321125 6.153612 3.364452 2.076460 45 H 3.479087 3.859624 6.737638 2.709919 2.045967 46 H 4.250368 4.676155 5.555718 2.580400 5.147137 47 H 3.532191 4.406099 6.614891 3.918569 5.946748 48 H 4.638288 3.521514 4.907558 3.299893 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495026 6.467129 0.000000 9 N 9.278455 11.418490 7.635384 0.000000 10 C 1.325853 1.359171 5.788088 10.113791 0.000000 11 C 2.215045 1.321751 5.681525 11.437700 2.082793 12 C 2.434939 3.608326 3.356637 10.036681 3.469575 13 C 3.293737 4.372463 2.989049 10.055259 4.260296 14 C 4.619776 5.865390 2.479216 10.060761 5.713405 15 C 5.717119 6.862451 3.165525 10.366657 6.728062 16 C 4.739418 6.425635 1.306225 8.896288 5.999650 17 C 6.053996 8.039513 2.310769 7.761873 7.376327 18 C 5.291319 7.403890 1.378845 6.864037 6.607536 19 C 8.337267 10.526947 6.483597 1.168834 9.252566 20 C 5.698601 7.938652 2.458204 5.400291 6.946225 21 C 6.711849 8.971924 3.740020 4.834853 7.929855 22 C 7.433957 9.708038 4.881677 3.513950 8.556610 23 C 7.281853 9.523842 5.090875 2.593399 8.307333 24 C 6.356296 8.554738 4.240362 3.516852 7.369748 25 C 5.501633 7.716523 2.856608 4.838644 6.639570 26 C 3.986020 4.267623 4.449598 11.414522 4.572278 27 C 4.326703 4.315422 5.234372 11.635987 4.643461 28 C 5.389001 4.839057 6.584844 12.965277 5.452051 29 C 6.081788 5.296432 7.243425 14.026411 6.129373 30 C 5.845422 5.253005 6.703316 13.853294 6.075013 31 C 4.865545 4.756270 5.367070 12.611002 5.344563 32 H 2.099663 2.148221 6.421909 9.862078 1.081262 33 H 3.243612 2.150471 6.153171 12.361445 3.144660 34 H 3.194765 4.960331 2.014290 8.226388 4.318033 35 H 5.109631 6.104823 3.322990 10.952961 6.138573 36 H 6.914251 8.920656 3.353852 7.713947 8.224719 37 H 7.144551 9.355608 4.087899 5.638688 8.389702 38 H 8.316938 10.579348 5.844798 3.492408 9.418976 39 H 6.546260 8.638231 4.876856 3.498268 7.432519 40 H 4.976032 7.090041 2.495961 5.654001 6.081399 41 H 4.116383 4.391372 4.996468 10.858337 4.447089 42 H 7.017456 5.999960 8.319407 15.039260 6.935331 43 H 6.643171 5.930428 7.452978 14.745565 6.848201 44 H 3.266041 3.985130 4.029611 10.922786 4.127523 45 H 2.516194 4.206156 2.732212 9.157980 3.753890 46 H 5.600605 6.887396 2.981245 9.643395 6.599710 47 H 6.635029 7.866339 3.466594 10.537295 7.708423 48 H 6.041426 6.840490 4.173382 11.331228 6.899558 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345290 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831024 3.905173 2.547157 1.528630 0.000000 16 C 5.429317 2.942355 2.519126 1.500015 2.483501 17 C 7.177838 4.721967 4.803617 3.907203 4.694893 18 C 6.678063 4.343521 4.276384 3.667141 4.352608 19 C 10.461685 8.950814 8.963069 8.922627 9.259720 20 C 7.421348 5.330920 5.298838 4.929047 5.476032 21 C 8.497599 6.434761 6.577542 6.150874 6.752192 22 C 9.386191 7.510070 7.645257 7.348859 7.868592 23 C 9.333995 7.661706 7.663745 7.548839 7.935196 24 C 8.365175 6.762271 6.600405 6.595108 6.885878 25 C 7.360475 5.548199 5.333429 5.230876 5.580993 26 C 3.213604 2.507818 1.520134 2.536159 3.005600 27 C 3.595603 3.565573 2.532579 3.632364 3.686002 28 C 4.221562 4.699566 3.805694 4.783501 4.700187 29 C 4.521097 5.058534 4.347524 5.136483 5.150056 30 C 4.217394 4.376720 3.844185 4.428735 4.685335 31 C 3.566367 3.100876 2.556322 3.123627 3.643161 32 H 3.126340 4.455418 5.186698 6.621126 7.576803 33 H 1.082226 2.864923 3.540577 4.815965 5.840276 34 H 4.330836 2.622283 1.926569 2.518137 3.091771 35 H 4.877809 2.758612 2.165736 1.094346 2.151861 36 H 8.083831 5.668112 5.857709 4.943325 5.702225 37 H 8.791779 6.631170 6.887894 6.321031 7.018233 38 H 10.271164 8.401921 8.622920 8.284047 8.840038 39 H 8.567041 7.189275 6.925655 7.069700 7.239673 40 H 6.721618 4.999063 4.576159 4.598072 4.828782 41 H 3.901569 3.806212 2.728190 3.877201 3.830458 42 H 5.342588 6.103437 5.430940 6.189533 6.121833 43 H 4.871175 5.057603 4.692043 5.101716 5.402374 44 H 2.750599 1.092699 2.188483 2.799304 4.218887 45 H 3.320382 1.092499 2.177865 2.754378 4.173641 46 H 6.010787 4.195432 2.769880 2.163719 1.092418 47 H 6.793694 4.709187 3.505031 2.172531 1.092461 48 H 5.791932 4.231799 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498820 3.715164 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537442 4.950885 3.760972 2.452215 2.425545 25 C 4.153447 3.775483 2.485125 3.717518 1.403074 26 C 3.858888 6.226181 5.763983 10.348516 6.787420 27 C 4.889413 7.252483 6.596116 10.633822 7.434662 28 C 6.143613 8.540494 7.948331 11.981601 8.816798 29 C 6.580967 8.971894 8.571710 13.002904 9.588392 30 C 5.859278 8.171078 7.955787 12.780379 9.103553 31 C 4.508798 6.802256 6.592829 11.518916 7.761989 32 H 6.797486 8.005149 7.144172 9.093454 7.278833 33 H 5.682220 7.555901 7.196603 11.353995 8.088714 34 H 2.506652 4.265855 3.256332 7.161691 3.861081 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490268 1.080448 2.217620 6.599730 2.936047 37 H 4.833028 2.704029 2.724760 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178785 5.895799 4.631825 2.673811 3.409221 40 H 3.769285 4.054650 2.686023 4.592909 2.151140 41 H 4.922728 7.179927 6.343955 9.899979 6.998856 42 H 7.647360 10.039926 9.650991 14.030293 10.663048 43 H 6.495571 8.711490 8.641337 13.654566 9.862064 44 H 3.313378 5.003225 4.911467 9.819404 6.041796 45 H 2.549437 3.871753 3.482956 8.060843 4.417075 46 H 2.769489 4.829735 4.199691 8.573946 5.087560 47 H 2.706232 4.528598 4.410558 9.423098 5.581064 48 H 3.436938 5.724504 5.407488 10.240118 6.524049 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086382 9.135333 9.084845 7.952500 6.728116 27 C 8.791428 9.711729 9.465771 8.221412 7.119474 28 C 10.173451 11.097821 10.834142 9.572345 8.491925 29 C 10.905331 11.928341 11.793481 10.589717 9.429641 30 C 10.354148 11.473389 11.499257 10.390708 9.145387 31 C 8.991089 10.130816 10.212030 9.151687 7.876515 32 H 8.186336 8.651729 8.286519 7.384949 6.842248 33 H 9.181111 10.157027 10.174524 9.201345 8.116802 34 H 5.221262 6.103680 5.918825 4.760323 3.568808 35 H 6.804074 8.074005 8.403851 7.536902 6.159278 36 H 2.896341 4.224333 5.272825 5.299061 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143347 1.084554 41 H 8.374979 9.181582 8.802682 7.504166 6.502624 42 H 11.985144 12.999145 12.838765 11.616428 10.476651 43 H 11.062770 12.233732 12.345263 11.285955 10.009268 44 H 7.055650 8.213363 8.499360 7.681061 6.430964 45 H 5.433233 6.516729 6.757386 5.971611 4.769082 46 H 6.426370 7.414148 7.312475 6.171350 4.948070 47 H 6.748676 7.904177 8.086201 7.145875 5.845345 48 H 7.818946 8.922252 8.937590 7.833861 6.555151 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380980 2.722986 2.394894 1.385399 32 H 5.540885 5.468370 6.243700 7.012359 7.069610 33 H 3.049226 3.536768 3.903601 3.879934 3.429580 34 H 3.193187 3.608077 4.994360 5.877528 5.635041 35 H 2.744698 4.028426 4.983853 5.036671 4.080135 36 H 7.272862 8.323974 9.605247 10.001408 9.152306 37 H 8.399291 9.241028 10.605402 11.222115 10.548574 38 H 10.126477 10.747712 12.134488 12.933953 12.432466 39 H 8.167457 8.253605 9.556775 10.669447 10.611018 40 H 5.880239 6.155792 7.512083 8.503989 8.313269 41 H 2.148094 1.082566 2.148336 3.406422 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755223 3.998257 4.933033 4.988325 4.057377 45 H 3.457021 4.466560 5.687770 6.117704 5.426905 46 H 3.345034 3.699402 4.807156 5.519900 5.288811 47 H 4.009821 4.741733 5.673553 6.004698 5.444514 48 H 2.665077 3.190141 3.957828 4.294212 3.913426 31 32 33 34 35 31 C 0.000000 32 H 6.381027 0.000000 33 H 2.976550 4.159460 0.000000 34 H 4.432972 4.948579 4.908097 0.000000 35 H 2.805807 7.122088 4.721726 3.520553 0.000000 36 H 7.787393 8.808940 8.464117 5.305511 5.181943 37 H 9.167447 8.718677 9.401431 5.772972 6.821852 38 H 11.075961 9.482081 11.039982 7.141958 8.947583 39 H 9.444687 7.344121 9.439794 5.012996 8.073744 40 H 7.098990 6.337244 7.454236 2.717653 5.609436 41 H 3.369698 5.124819 4.119823 3.168702 4.516831 42 H 3.389285 7.768573 4.639653 6.931150 6.044701 43 H 2.135996 7.862412 3.943702 6.555867 4.551283 44 H 2.819659 5.163124 2.716290 3.610037 2.566435 45 H 4.109290 4.601287 3.810538 2.499327 3.086849 46 H 4.285913 7.338389 6.181067 2.655118 3.059866 47 H 4.445930 8.557100 6.764342 3.920841 2.516681 48 H 3.106430 7.786295 5.646218 3.740535 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474448 0.000000 41 H 8.255877 8.935598 10.239962 7.431355 5.489284 42 H 11.064838 12.305184 14.009179 11.657744 9.533239 43 H 9.639497 11.171943 13.159765 11.560967 9.223293 44 H 5.875146 7.102756 9.047168 8.177366 5.946718 45 H 4.767834 5.599974 7.373148 6.504740 4.387206 46 H 5.851144 6.849509 8.430812 6.412104 4.095946 47 H 5.432005 6.913028 8.818512 7.582785 5.222898 48 H 6.728768 8.089456 9.905802 8.109371 5.731761 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985984 4.533268 0.000000 45 H 4.535209 7.173269 6.081566 1.773300 0.000000 46 H 3.530644 6.484884 6.125813 4.747112 4.369816 47 H 4.906844 6.927770 6.029779 4.905609 4.841192 48 H 3.533633 5.199916 4.622818 4.430748 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398386857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1394 189. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3490 3342. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 1 cycles NFock= 1 Conv=0.97D-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 0.000000194 -0.000002259 -0.000000376 2 9 -0.000001273 -0.000000471 0.000000652 3 9 -0.000000212 0.000002887 0.000000567 4 8 0.000000157 0.000000785 0.000000037 5 7 -0.000001461 0.000000705 0.000001035 6 7 -0.000001174 0.000000828 0.000000800 7 7 -0.000002276 0.000001731 0.000001474 8 7 0.000000551 -0.000000714 -0.000000591 9 7 0.000001881 -0.000000158 -0.000001068 10 6 -0.000001930 0.000001507 0.000001390 11 6 -0.000001859 0.000001013 0.000000990 12 6 -0.000001104 -0.000000196 0.000000548 13 6 -0.000000249 0.000000174 0.000000118 14 6 0.000000251 -0.000000597 -0.000000190 15 6 0.000001017 -0.000000294 -0.000000574 16 6 0.000000420 -0.000001155 -0.000000336 17 6 0.000000364 -0.000002198 -0.000000566 18 6 0.000000513 -0.000001355 -0.000000603 19 6 0.000001458 -0.000000224 -0.000001191 20 6 0.000000927 -0.000001154 -0.000000625 21 6 0.000000911 -0.000001775 -0.000000581 22 6 0.000001327 -0.000001542 -0.000000917 23 6 0.000001467 -0.000000668 -0.000000787 24 6 0.000001419 -0.000000074 -0.000000583 25 6 0.000001314 -0.000000336 -0.000000714 26 6 -0.000000301 0.000000630 0.000000406 27 6 -0.000000202 0.000001615 0.000000264 28 6 -0.000000277 0.000001991 0.000000476 29 6 -0.000000625 0.000001564 0.000000665 30 6 -0.000000974 0.000000820 0.000000523 31 6 -0.000000560 0.000000207 0.000000440 32 1 -0.000001893 0.000002006 0.000001349 33 1 -0.000002104 0.000000870 0.000001270 34 1 0.000000333 0.000000431 -0.000000106 35 1 -0.000000141 -0.000001010 -0.000000088 36 1 0.000000470 -0.000002814 -0.000000694 37 1 0.000000643 -0.000002380 -0.000000742 38 1 0.000001108 -0.000001925 -0.000000983 39 1 0.000001589 0.000000660 -0.000000817 40 1 0.000001182 0.000000191 -0.000000654 41 1 0.000000114 0.000001902 0.000000194 42 1 -0.000000867 0.000002016 0.000000788 43 1 -0.000001324 0.000000453 0.000000779 44 1 -0.000001395 -0.000000502 0.000000654 45 1 -0.000000912 -0.000000478 0.000000428 46 1 0.000001286 0.000000144 -0.000000712 47 1 0.000001315 -0.000000867 -0.000000861 48 1 0.000000902 0.000000017 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000001083 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 0.000000046 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= -3.18D-12 DEPred=-1.38D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 8.96D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00219 0.00331 0.00406 0.00704 Eigenvalues --- 0.00866 0.00959 0.01205 0.01262 0.01630 Eigenvalues --- 0.01640 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02253 0.02258 0.02270 0.02345 Eigenvalues --- 0.02356 0.02447 0.03325 0.03547 0.04076 Eigenvalues --- 0.04440 0.04663 0.04988 0.05038 0.05338 Eigenvalues --- 0.05545 0.05648 0.05932 0.06591 0.06779 Eigenvalues --- 0.07571 0.08375 0.08806 0.09561 0.12733 Eigenvalues --- 0.15386 0.15606 0.15866 0.15971 0.15996 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16025 0.16057 0.16181 0.16506 0.16797 Eigenvalues --- 0.19192 0.19443 0.20590 0.22036 0.22161 Eigenvalues --- 0.22684 0.22974 0.23194 0.23444 0.24226 Eigenvalues --- 0.24478 0.24638 0.24857 0.24939 0.25000 Eigenvalues --- 0.25134 0.25251 0.26040 0.26097 0.26511 Eigenvalues --- 0.28061 0.29555 0.29911 0.29948 0.31502 Eigenvalues --- 0.33648 0.33967 0.34323 0.34492 0.34545 Eigenvalues --- 0.34616 0.34867 0.34999 0.35330 0.35394 Eigenvalues --- 0.35444 0.35491 0.35492 0.35529 0.35568 Eigenvalues --- 0.35777 0.36002 0.36474 0.37337 0.38487 Eigenvalues --- 0.38738 0.39733 0.41596 0.42081 0.42281 Eigenvalues --- 0.43143 0.43418 0.45207 0.45410 0.46577 Eigenvalues --- 0.46642 0.46846 0.47052 0.47313 0.47587 Eigenvalues --- 0.47907 0.49478 0.49737 0.50269 0.51143 Eigenvalues --- 0.52068 0.53403 0.53542 0.54853 0.58395 Eigenvalues --- 0.63494 0.66804 1.22629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.64050923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65739657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 -0.00000 0.00000 -0.00000 -0.00000 3.23742 R3 2.57082 0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54244 -0.00000 0.00000 -0.00000 -0.00000 2.54244 R5 2.65983 0.00000 0.00000 -0.00000 -0.00000 2.65983 R6 1.83884 -0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 0.00000 0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 R18 2.92912 -0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R20 2.06452 -0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 -0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 -0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83462 -0.00000 0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R26 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76619 0.00000 0.00000 0.00000 0.00000 2.76619 R32 2.69204 -0.00000 0.00000 -0.00000 -0.00000 2.69204 R33 2.65284 0.00000 0.00000 0.00000 0.00000 2.65284 R34 2.65143 0.00000 0.00000 0.00000 0.00000 2.65143 R35 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0.02630 0.00000 0.00000 0.00000 0.00000 0.02630 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D104 3.13106 -0.00000 0.00000 -0.00000 -0.00000 3.13106 D105 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D106 3.10359 0.00000 0.00000 0.00000 0.00000 3.10359 D107 -3.12658 0.00000 0.00000 -0.00000 -0.00000 -3.12658 D108 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D109 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00972 0.00000 0.00000 0.00000 0.00000 0.00972 D112 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D113 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D114 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D115 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D116 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D119 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D120 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.327356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937764 8.032473 6.702992 2 9 0 -2.025752 10.800182 2.879813 3 9 0 2.343456 9.523447 -0.077920 4 8 0 1.114491 8.395786 4.410677 5 7 0 1.137572 11.172853 5.045432 6 7 0 2.196845 10.902031 5.852417 7 7 0 2.707170 12.561574 4.380217 8 7 0 -0.473089 7.344035 6.498479 9 7 0 3.683653 4.168816 12.060724 10 6 0 3.100444 11.764959 5.408850 11 6 0 1.466864 12.152786 4.176360 12 6 0 -0.069193 10.381843 5.128949 13 6 0 -0.038802 9.165501 4.168657 14 6 0 -1.325177 8.302119 4.376562 15 6 0 -1.316781 7.079576 3.458941 16 6 0 -1.448035 7.873003 5.808628 17 6 0 -2.168544 7.340705 8.068534 18 6 0 -0.856970 7.038135 7.786995 19 6 0 2.911943 4.660498 11.333477 20 6 0 0.108249 6.433835 8.706725 21 6 0 -0.194120 6.256949 10.066136 22 6 0 0.718244 5.676784 10.929254 23 6 0 1.969335 5.258357 10.448355 24 6 0 2.284342 5.434429 9.092829 25 6 0 1.362501 6.015030 8.237608 26 6 0 0.053224 9.654162 2.732151 27 6 0 1.166604 9.346417 1.948697 28 6 0 1.258496 9.835049 0.654111 29 6 0 0.275332 10.633144 0.088422 30 6 0 -0.839855 10.947314 0.857884 31 6 0 -0.929450 10.457629 2.150754 32 1 0 4.083632 11.823234 5.855027 33 1 0 0.775935 12.531983 3.434712 34 1 0 1.001291 7.993393 5.289387 35 1 0 -2.190999 8.926130 4.134579 36 1 0 -2.717259 7.181580 8.985572 37 1 0 -1.151592 6.586697 10.457897 38 1 0 0.475617 5.546737 11.978564 39 1 0 3.250944 5.112445 8.720034 40 1 0 1.604662 6.145439 7.188508 41 1 0 1.958668 8.734435 2.361084 42 1 0 0.384731 10.997590 -0.926358 43 1 0 -1.639413 11.568160 0.469936 44 1 0 -0.929109 11.020723 4.913615 45 1 0 -0.145041 10.035576 6.162341 46 1 0 -0.428025 6.473048 3.647661 47 1 0 -2.201804 6.461343 3.626256 48 1 0 -1.306829 7.385078 2.409432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807149 0.000000 3 F 8.723248 5.428464 0.000000 4 O 4.669847 4.240966 4.788474 0.000000 5 N 5.405354 3.851676 5.515744 2.848780 0.000000 6 N 5.943236 5.164986 6.090228 3.087292 1.358907 7 N 7.600876 5.268232 5.407170 4.459972 2.198794 8 N 2.567177 5.239319 7.478755 2.825863 4.400616 9 N 9.352876 12.683116 13.334724 9.109943 10.234909 10 C 7.215692 5.796957 5.975119 4.036296 2.082193 11 C 6.539235 3.963450 5.077473 3.780757 1.350551 12 C 4.028133 3.010273 5.802517 2.421042 1.445321 13 C 4.013800 2.877720 4.882283 1.407522 2.486373 14 C 2.843487 2.995227 5.898553 2.441704 3.841046 15 C 3.749595 3.831572 5.646169 2.923917 5.029484 16 C 1.744881 4.180920 7.193804 2.965486 4.261085 17 C 1.713169 6.237884 9.564895 5.027070 5.895329 18 C 2.548230 6.292812 8.847394 4.138767 5.346985 19 C 8.187227 11.555994 12.417384 8.068976 9.224894 20 C 3.981053 7.587612 9.576630 4.828850 6.076419 21 C 4.689436 8.697073 10.954960 6.186379 7.151711 22 C 6.064401 9.928355 11.772681 7.074025 8.062380 23 C 6.767798 10.195851 11.363689 6.857680 8.053861 24 C 6.303296 9.271989 10.041225 5.662220 7.115196 25 C 4.991733 7.942538 9.078505 4.513857 6.069902 26 C 5.229098 2.378509 3.627499 2.351011 2.972121 27 C 6.416823 3.629263 2.350212 2.639652 3.595341 28 C 7.579369 4.083076 1.345401 4.025420 4.592171 29 C 7.800000 3.621429 2.352921 4.938810 5.060305 30 C 6.860234 2.348658 3.610623 4.790835 4.636447 31 C 5.535122 1.360422 4.068366 3.679150 3.628124 32 H 8.024270 6.871907 6.596749 4.759133 3.123733 33 H 6.687212 3.340135 4.883339 4.263245 2.138325 34 H 4.185207 4.779864 5.740249 0.973070 3.191716 35 H 2.820111 2.261374 6.217975 3.359130 4.117863 36 H 2.445978 7.131112 10.641525 6.089849 6.805489 37 H 4.402271 8.714641 11.482303 6.706474 7.454386 38 H 6.757345 10.800130 12.832063 8.111606 8.953194 39 H 7.134083 9.710925 9.883545 5.823686 7.395782 40 H 4.942697 7.308310 8.047219 3.608417 5.485056 41 H 6.581790 4.517963 2.592169 2.242354 3.718307 42 H 8.833905 4.509583 2.594138 5.982130 6.021608 43 H 7.282705 2.558624 4.510460 5.759982 5.366850 44 H 4.020722 2.321124 6.153612 3.364453 2.076460 45 H 3.479084 3.859623 6.737637 2.709919 2.045967 46 H 4.250370 4.676154 5.555717 2.580401 5.147137 47 H 3.532193 4.406098 6.614891 3.918570 5.946748 48 H 4.638289 3.521512 4.907558 3.299894 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495029 6.467132 0.000000 9 N 9.278462 11.418497 7.635383 0.000000 10 C 1.325853 1.359171 5.788091 10.113799 0.000000 11 C 2.215046 1.321751 5.681526 11.437706 2.082793 12 C 2.434939 3.608326 3.356639 10.036685 3.469575 13 C 3.293737 4.372463 2.989049 10.055260 4.260296 14 C 4.619776 5.865390 2.479216 10.060760 5.713405 15 C 5.717120 6.862451 3.165524 10.366654 6.728063 16 C 4.739419 6.425636 1.306225 8.896287 5.999651 17 C 6.053995 8.039512 2.310769 7.761872 7.376326 18 C 5.291321 7.403891 1.378845 6.864037 6.607538 19 C 8.337274 10.526954 6.483596 1.168834 9.252573 20 C 5.698604 7.938655 2.458204 5.400290 6.946229 21 C 6.711850 8.971925 3.740020 4.834852 7.929857 22 C 7.433960 9.708041 4.881677 3.513949 8.556612 23 C 7.281859 9.523848 5.090875 2.593399 8.307339 24 C 6.356304 8.554747 4.240362 3.516851 7.369758 25 C 5.501641 7.716530 2.856608 4.838643 6.639578 26 C 3.986019 4.267622 4.449598 11.414522 4.572279 27 C 4.326703 4.315422 5.234372 11.635986 4.643462 28 C 5.389001 4.839056 6.584844 12.965276 5.452052 29 C 6.081788 5.296431 7.243424 14.026410 6.129373 30 C 5.845421 5.253004 6.703316 13.853294 6.075013 31 C 4.865544 4.756270 5.367070 12.611002 5.344562 32 H 2.099663 2.148221 6.421912 9.862087 1.081262 33 H 3.243613 2.150471 6.153173 12.361450 3.144660 34 H 3.194766 4.960332 2.014290 8.226387 4.318035 35 H 5.109631 6.104822 3.322990 10.952960 6.138573 36 H 6.914249 8.920654 3.353852 7.713947 8.224717 37 H 7.144550 9.355607 4.087899 5.638687 8.389701 38 H 8.316940 10.579350 5.844797 3.492407 9.418977 39 H 6.546271 8.638242 4.876856 3.498268 7.432532 40 H 4.976042 7.090050 2.495961 5.654001 6.081410 41 H 4.116383 4.391372 4.996468 10.858336 4.447090 42 H 7.017455 5.999959 8.319406 15.039259 6.935331 43 H 6.643170 5.930427 7.452978 14.745565 6.848201 44 H 3.266041 3.985130 4.029613 10.922790 4.127522 45 H 2.516194 4.206155 2.732215 9.157984 3.753890 46 H 5.600606 6.887397 2.981243 9.643391 6.599712 47 H 6.635029 7.866340 3.466593 10.537292 7.708425 48 H 6.041427 6.840490 4.173381 11.331226 6.899560 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345290 1.550024 0.000000 14 C 4.760589 2.543391 1.563143 0.000000 15 C 5.831023 3.905172 2.547157 1.528630 0.000000 16 C 5.429317 2.942355 2.519126 1.500015 2.483501 17 C 7.177837 4.721966 4.803616 3.907204 4.694894 18 C 6.678064 4.343522 4.276384 3.667141 4.352607 19 C 10.461691 8.950818 8.963069 8.922626 9.259717 20 C 7.421351 5.330922 5.298838 4.929047 5.476031 21 C 8.497601 6.434763 6.577542 6.150874 6.752192 22 C 9.386193 7.510072 7.645256 7.348859 7.868591 23 C 9.334000 7.661709 7.663746 7.548839 7.935194 24 C 8.365182 6.762276 6.600407 6.595108 6.885876 25 C 7.360481 5.548204 5.333430 5.230876 5.580991 26 C 3.213602 2.507817 1.520134 2.536159 3.005600 27 C 3.595601 3.565572 2.532579 3.632364 3.686002 28 C 4.221559 4.699565 3.805694 4.783501 4.700187 29 C 4.521094 5.058533 4.347524 5.136482 5.150055 30 C 4.217392 4.376719 3.844185 4.428734 4.685334 31 C 3.566365 3.100876 2.556321 3.123627 3.643161 32 H 3.126340 4.455418 5.186699 6.621127 7.576805 33 H 1.082226 2.864922 3.540575 4.815964 5.840273 34 H 4.330836 2.622284 1.926569 2.518137 3.091771 35 H 4.877808 2.758611 2.165736 1.094346 2.151861 36 H 8.083829 5.668111 5.857708 4.943325 5.702227 37 H 8.791778 6.631169 6.887893 6.321031 7.018233 38 H 10.271166 8.401922 8.622919 8.284046 8.840037 39 H 8.567049 7.189281 6.925657 7.069700 7.239669 40 H 6.721626 4.999069 4.576161 4.598072 4.828779 41 H 3.901567 3.806212 2.728190 3.877201 3.830458 42 H 5.342585 6.103436 5.430939 6.189533 6.121832 43 H 4.871173 5.057603 4.692043 5.101716 5.402373 44 H 2.750599 1.092699 2.188483 2.799304 4.218887 45 H 3.320383 1.092499 2.177865 2.754378 4.173641 46 H 6.010786 4.195433 2.769880 2.163719 1.092418 47 H 6.793693 4.709186 3.505031 2.172531 1.092461 48 H 5.791930 4.231799 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736508 6.607171 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231460 0.000000 21 C 4.723379 3.010530 2.498821 3.715163 1.403821 22 C 5.978040 4.391571 3.769399 2.451234 2.425873 23 C 6.327864 5.207856 4.270649 1.424566 2.806896 24 C 5.537442 4.950885 3.760972 2.452215 2.425545 25 C 4.153447 3.775484 2.485125 3.717518 1.403074 26 C 3.858888 6.226181 5.763983 10.348516 6.787420 27 C 4.889413 7.252483 6.596116 10.633821 7.434662 28 C 6.143613 8.540493 7.948330 11.981600 8.816797 29 C 6.580967 8.971893 8.571710 13.002903 9.588391 30 C 5.859277 8.171078 7.955787 12.780379 9.103554 31 C 4.508798 6.802256 6.592829 11.518916 7.761990 32 H 6.797486 8.005147 7.144173 9.093463 7.278837 33 H 5.682219 7.555900 7.196604 11.353999 8.088716 34 H 2.506652 4.265854 3.256331 7.161690 3.861080 35 H 2.112703 4.241472 4.322534 9.801009 5.692328 36 H 3.490268 1.080448 2.217620 6.599730 2.936047 37 H 4.833029 2.704029 2.724760 4.581397 2.162676 38 H 6.868775 5.049579 4.644277 2.671561 3.409815 39 H 6.178784 5.895799 4.631825 2.673811 3.409221 40 H 3.769284 4.054650 2.686023 4.592908 2.151140 41 H 4.922728 7.179927 6.343954 9.899977 6.998855 42 H 7.647360 10.039926 9.650991 14.030292 10.663048 43 H 6.495571 8.711490 8.641337 13.654566 9.862064 44 H 3.313378 5.003224 4.911468 9.819408 6.041799 45 H 2.549437 3.871752 3.482957 8.060848 4.417078 46 H 2.769489 4.829736 4.199691 8.573943 5.087559 47 H 2.706232 4.528600 4.410557 9.423094 5.581062 48 H 3.436938 5.724505 5.407488 10.240115 6.524048 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086382 9.135332 9.084844 7.952501 6.728116 27 C 8.791427 9.711727 9.465770 8.221412 7.119474 28 C 10.173450 11.097820 10.834141 9.572344 8.491924 29 C 10.905330 11.928341 11.793481 10.589717 9.429641 30 C 10.354148 11.473389 11.499257 10.390708 9.145387 31 C 8.991089 10.130816 10.212030 9.151688 7.876516 32 H 8.186337 8.651732 8.286527 7.384960 6.842257 33 H 9.181113 10.157029 10.174528 9.201351 8.116806 34 H 5.221261 6.103679 5.918824 4.760324 3.568809 35 H 6.804074 8.074005 8.403851 7.536902 6.159278 36 H 2.896342 4.224334 5.272825 5.299062 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407574 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374978 9.181581 8.802681 7.504165 6.502623 42 H 11.985143 12.999144 12.838764 11.616428 10.476650 43 H 11.062770 12.233732 12.345264 11.285956 10.009269 44 H 7.055652 8.213365 8.499364 7.681066 6.430969 45 H 5.433235 6.516732 6.757390 5.971617 4.769088 46 H 6.426370 7.414146 7.312472 6.171347 4.948067 47 H 6.748675 7.904175 8.086198 7.145871 5.845342 48 H 7.818945 8.922251 8.937588 7.833858 6.555149 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540886 5.468372 6.243701 7.012360 7.069610 33 H 3.049223 3.536763 3.903596 3.879929 3.429577 34 H 3.193187 3.608077 4.994360 5.877528 5.635041 35 H 2.744699 4.028426 4.983854 5.036672 4.080135 36 H 7.272861 8.323973 9.605246 10.001408 9.152306 37 H 8.399290 9.241027 10.605401 11.222114 10.548573 38 H 10.126476 10.747710 12.134486 12.933952 12.432466 39 H 8.167457 8.253605 9.556775 10.669447 10.611019 40 H 5.880240 6.155792 7.512083 8.503989 8.313270 41 H 2.148093 1.082566 2.148336 3.406421 3.871456 42 H 3.911442 3.406411 2.147754 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755223 3.998256 4.933032 4.988324 4.057377 45 H 3.457021 4.466560 5.687770 6.117703 5.426905 46 H 3.345033 3.699402 4.807156 5.519900 5.288810 47 H 4.009821 4.741733 5.673553 6.004697 5.444513 48 H 2.665077 3.190142 3.957828 4.294212 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381027 0.000000 33 H 2.976547 4.159460 0.000000 34 H 4.432971 4.948582 4.908096 0.000000 35 H 2.805807 7.122088 4.721725 3.520553 0.000000 36 H 7.787393 8.808937 8.464116 5.305510 5.181943 37 H 9.167447 8.718675 9.401431 5.772971 6.821852 38 H 11.075961 9.482082 11.039984 7.141957 8.947583 39 H 9.444688 7.344136 9.439801 5.012997 8.073744 40 H 7.098991 6.337257 7.454242 2.717655 5.609435 41 H 3.369697 5.124822 4.119819 3.168702 4.516831 42 H 3.389285 7.768574 4.639648 6.931150 6.044701 43 H 2.135996 7.862412 3.943699 6.555867 4.551283 44 H 2.819659 5.163124 2.716290 3.610038 2.566434 45 H 4.109289 4.601287 3.810539 2.499328 3.086849 46 H 4.285912 7.338393 6.181065 2.655119 3.059866 47 H 4.445929 8.557102 6.764339 3.920841 2.516681 48 H 3.106429 7.786298 5.646215 3.740536 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957602 2.474448 0.000000 41 H 8.255876 8.935596 10.239960 7.431355 5.489285 42 H 11.064837 12.305183 14.009178 11.657744 9.533240 43 H 9.639496 11.171943 13.159765 11.560968 9.223294 44 H 5.875145 7.102756 9.047170 8.177372 5.946724 45 H 4.767833 5.599974 7.373150 6.504747 4.387214 46 H 5.851145 6.849509 8.430811 6.412100 4.095942 47 H 5.432007 6.913029 8.818511 7.582780 5.222893 48 H 6.728769 8.089456 9.905801 8.109368 5.731758 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985983 4.533267 0.000000 45 H 4.535209 7.173269 6.081566 1.773300 0.000000 46 H 3.530645 6.484883 6.125812 4.747112 4.369817 47 H 4.906845 6.927770 6.029778 4.905608 4.841192 48 H 3.533634 5.199915 4.622817 4.430747 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398737897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2397 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3131 812. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 3 cycles NFock= 3 Conv=0.82D-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 0.000000118 -0.000002223 -0.000000428 2 9 -0.000001129 -0.000000497 0.000000524 3 9 -0.000000092 0.000002855 0.000000485 4 8 0.000000140 0.000000752 0.000000036 5 7 -0.000001443 0.000000497 0.000000825 6 7 -0.000001381 0.000001043 0.000000985 7 7 -0.000002169 0.000001664 0.000001383 8 7 0.000000536 -0.000000785 -0.000000420 9 7 0.000001865 -0.000000142 -0.000001090 10 6 -0.000001846 0.000001498 0.000001230 11 6 -0.000001935 0.000001149 0.000001332 12 6 -0.000001046 -0.000000181 0.000000514 13 6 -0.000000280 0.000000209 0.000000154 14 6 0.000000220 -0.000000594 -0.000000211 15 6 0.000000985 -0.000000299 -0.000000576 16 6 0.000000420 -0.000001141 -0.000000339 17 6 0.000000484 -0.000002235 -0.000000607 18 6 0.000000649 -0.000001392 -0.000000543 19 6 0.000001922 -0.000000525 -0.000000747 20 6 0.000000888 -0.000001128 -0.000000680 21 6 0.000000845 -0.000001697 -0.000000810 22 6 0.000000994 -0.000001432 -0.000000814 23 6 0.000001346 -0.000000585 -0.000000926 24 6 0.000001449 0.000000002 -0.000000953 25 6 0.000001117 -0.000000249 -0.000000729 26 6 -0.000000399 0.000000668 0.000000349 27 6 -0.000000184 0.000001570 0.000000324 28 6 -0.000000321 0.000002013 0.000000478 29 6 -0.000000702 0.000001623 0.000000651 30 6 -0.000001000 0.000000785 0.000000652 31 6 -0.000000718 0.000000274 0.000000433 32 1 -0.000001889 0.000001996 0.000001334 33 1 -0.000002083 0.000000878 0.000001296 34 1 0.000000313 0.000000434 -0.000000123 35 1 -0.000000106 -0.000001017 -0.000000094 36 1 0.000000459 -0.000002817 -0.000000678 37 1 0.000000669 -0.000002393 -0.000000732 38 1 0.000001122 -0.000001957 -0.000000859 39 1 0.000001696 0.000000615 -0.000000812 40 1 0.000001193 0.000000180 -0.000000617 41 1 0.000000154 0.000001874 0.000000205 42 1 -0.000000855 0.000002015 0.000000773 43 1 -0.000001296 0.000000435 0.000000783 44 1 -0.000001345 -0.000000544 0.000000673 45 1 -0.000000905 -0.000000476 0.000000429 46 1 0.000001317 0.000000128 -0.000000702 47 1 0.000001320 -0.000000867 -0.000000860 48 1 0.000000904 0.000000019 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000032 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= -2.46D-11 DEPred=-1.33D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 9.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00223 0.00331 0.00405 0.00704 Eigenvalues --- 0.00865 0.00958 0.01205 0.01262 0.01630 Eigenvalues --- 0.01639 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02237 0.02253 0.02257 0.02270 0.02345 Eigenvalues --- 0.02356 0.02447 0.03323 0.03543 0.04077 Eigenvalues --- 0.04444 0.04662 0.04987 0.05038 0.05337 Eigenvalues --- 0.05543 0.05648 0.05932 0.06591 0.06780 Eigenvalues --- 0.07572 0.08374 0.08810 0.09560 0.12733 Eigenvalues --- 0.15371 0.15595 0.15867 0.15973 0.15996 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16025 0.16058 0.16182 0.16509 0.16788 Eigenvalues --- 0.19197 0.19458 0.20581 0.22034 0.22155 Eigenvalues --- 0.22680 0.22978 0.23191 0.23445 0.24223 Eigenvalues --- 0.24472 0.24625 0.24864 0.24938 0.25000 Eigenvalues --- 0.25142 0.25251 0.26035 0.26097 0.26548 Eigenvalues --- 0.28026 0.29542 0.29912 0.29949 0.31494 Eigenvalues --- 0.33629 0.33951 0.34319 0.34491 0.34542 Eigenvalues --- 0.34618 0.34867 0.34996 0.35326 0.35395 Eigenvalues --- 0.35449 0.35487 0.35493 0.35527 0.35577 Eigenvalues --- 0.35772 0.36002 0.36467 0.37313 0.38490 Eigenvalues --- 0.38772 0.39722 0.41593 0.42263 0.42338 Eigenvalues --- 0.43070 0.43404 0.45203 0.45384 0.46572 Eigenvalues --- 0.46642 0.46845 0.47011 0.47317 0.47585 Eigenvalues --- 0.47908 0.49482 0.49748 0.50293 0.51088 Eigenvalues --- 0.52100 0.53370 0.53511 0.54849 0.58415 Eigenvalues --- 0.63511 0.66757 1.22652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.08125655D-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= 1.65720980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 0.00000 0.00000 0.00000 0.00000 2.57082 R4 2.54244 -0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 -0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 -0.00000 0.00000 -0.00000 -0.00000 1.83884 R7 2.56796 0.00000 0.00000 0.00000 0.00000 2.56796 R8 2.55217 0.00000 0.00000 0.00000 0.00000 2.55217 R9 2.73126 0.00000 0.00000 0.00000 0.00000 2.73126 R10 2.50550 -0.00000 0.00000 -0.00000 -0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 -0.00000 0.00000 -0.00000 -0.00000 2.49775 R13 2.46841 -0.00000 0.00000 -0.00000 -0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 0.00000 0.00000 0.00000 0.00000 2.92912 R19 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R21 2.95391 -0.00000 0.00000 -0.00000 -0.00000 2.95391 R22 2.87264 0.00000 0.00000 0.00000 0.00000 2.87264 R23 2.88869 -0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 0.00000 0.00000 0.00000 0.00000 2.83462 R25 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 -0.00000 0.00000 -0.00000 -0.00000 2.59866 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 0.00000 0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62092 -0.00000 0.00000 -0.00000 -0.00000 2.62092 R48 2.62829 0.00000 0.00000 0.00000 0.00000 2.62829 R49 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55910 -0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 -0.00000 0.00000 -0.00000 -0.00000 1.86095 A3 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A5 2.26252 0.00000 0.00000 -0.00000 -0.00000 2.26252 A6 1.77508 0.00000 0.00000 -0.00000 -0.00000 1.77508 A7 1.77928 -0.00000 0.00000 -0.00000 -0.00000 1.77928 A8 1.95581 0.00000 0.00000 0.00000 0.00000 1.95581 A9 2.02357 0.00000 0.00000 0.00000 0.00000 2.02357 A10 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A11 2.14576 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A12 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14071 -0.00000 0.00000 -0.00000 -0.00000 2.14071 A14 2.20983 -0.00000 0.00000 -0.00000 -0.00000 2.20983 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.90254 -0.00000 0.00000 -0.00000 -0.00000 1.90254 A17 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A18 1.93067 0.00000 0.00000 -0.00000 -0.00000 1.93067 A19 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A20 1.89345 0.00000 0.00000 -0.00000 -0.00000 1.89345 A21 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A22 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A23 1.86364 -0.00000 0.00000 -0.00000 -0.00000 1.86364 A24 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A25 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A26 1.93164 0.00000 0.00000 0.00000 0.00000 1.93164 A27 1.93625 -0.00000 0.00000 -0.00000 -0.00000 1.93625 A28 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A29 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.92277 -0.00000 0.00000 -0.00000 -0.00000 1.92277 A31 1.90461 0.00000 0.00000 -0.00000 -0.00000 1.90461 A32 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A33 1.92283 0.00000 0.00000 -0.00000 -0.00000 1.92283 A34 1.93500 0.00000 0.00000 0.00000 0.00000 1.93500 A35 1.93144 0.00000 0.00000 0.00000 0.00000 1.93144 A36 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A37 1.88981 -0.00000 0.00000 -0.00000 -0.00000 1.88981 A38 1.88870 -0.00000 0.00000 -0.00000 -0.00000 1.88870 A39 1.98619 0.00000 0.00000 0.00000 0.00000 1.98619 A40 2.13309 -0.00000 0.00000 -0.00000 -0.00000 2.13309 A41 2.16388 0.00000 0.00000 0.00000 0.00000 2.16388 A42 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A43 2.10362 -0.00000 0.00000 -0.00000 -0.00000 2.10362 A44 2.24688 -0.00000 0.00000 -0.00000 -0.00000 2.24688 A45 1.99111 0.00000 0.00000 -0.00000 -0.00000 1.99111 A46 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A47 2.20322 -0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 A51 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A52 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A53 2.07578 -0.00000 0.00000 -0.00000 -0.00000 2.07578 A54 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A55 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A56 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A57 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A58 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A59 2.08707 -0.00000 0.00000 -0.00000 -0.00000 2.08707 A60 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A61 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A62 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A63 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A64 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A65 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A66 2.10348 -0.00000 0.00000 -0.00000 -0.00000 2.10348 A67 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A68 2.04271 -0.00000 0.00000 -0.00000 -0.00000 2.04271 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A71 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A72 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A73 2.07488 -0.00000 0.00000 -0.00000 -0.00000 2.07488 A74 2.13713 -0.00000 0.00000 0.00000 0.00000 2.13713 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A78 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A79 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A80 2.08137 -0.00000 0.00000 -0.00000 -0.00000 2.08137 A81 2.08167 0.00000 0.00000 0.00000 0.00000 2.08167 A82 2.05243 -0.00000 0.00000 -0.00000 -0.00000 2.05243 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14315 0.00000 0.00000 -0.00000 -0.00000 3.14315 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D2 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D3 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D4 -3.12017 -0.00000 0.00000 -0.00000 -0.00000 -3.12017 D5 1.19114 -0.00000 0.00000 -0.00000 -0.00000 1.19114 D6 -0.91959 0.00000 0.00000 -0.00000 -0.00000 -0.91959 D7 -3.02092 0.00000 0.00000 -0.00000 -0.00000 -3.02092 D8 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D9 3.07040 -0.00000 0.00000 -0.00000 -0.00000 3.07040 D10 -0.01210 0.00000 0.00000 0.00000 0.00000 -0.01209 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0.00000 0.00000 0.00000 0.00275 D86 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D87 -3.12745 0.00000 0.00000 -0.00000 -0.00000 -3.12745 D88 0.00891 -0.00000 0.00000 -0.00000 -0.00000 0.00891 D89 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D90 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D91 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D92 -3.13512 0.00000 0.00000 -0.00000 -0.00000 -3.13512 D93 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D94 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D95 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13530 -0.00000 0.00000 -0.00000 -0.00000 -3.13530 D99 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D100 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.10467 0.00000 0.00000 0.00000 0.00000 -3.10467 D102 0.02630 0.00000 0.00000 0.00000 0.00000 0.02630 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 3.13106 0.00000 0.00000 -0.00000 -0.00000 3.13106 D105 -0.02257 0.00000 0.00000 0.00000 0.00000 -0.02257 D106 3.10359 -0.00000 0.00000 -0.00000 -0.00000 3.10359 D107 -3.12658 0.00000 0.00000 0.00000 0.00000 -3.12658 D108 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D109 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00972 -0.00000 0.00000 0.00000 0.00000 0.00972 D112 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D113 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D114 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D116 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D121 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D122 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D123 -0.01286 -0.00000 0.00000 -0.00000 -0.00000 -0.01286 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.465387D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937766 8.032468 6.702990 2 9 0 -2.025751 10.800184 2.879814 3 9 0 2.343455 9.523447 -0.077920 4 8 0 1.114490 8.395783 4.410676 5 7 0 1.137574 11.172850 5.045432 6 7 0 2.196849 10.902027 5.852414 7 7 0 2.707172 12.561571 4.380216 8 7 0 -0.473089 7.344035 6.498479 9 7 0 3.683654 4.168823 12.060726 10 6 0 3.100448 11.764953 5.408846 11 6 0 1.466864 12.152786 4.176362 12 6 0 -0.069191 10.381842 5.128950 13 6 0 -0.038802 9.165500 4.168656 14 6 0 -1.325178 8.302119 4.376562 15 6 0 -1.316783 7.079576 3.458941 16 6 0 -1.448036 7.873002 5.808627 17 6 0 -2.168546 7.340700 8.068532 18 6 0 -0.856971 7.038134 7.786994 19 6 0 2.911944 4.660503 11.333480 20 6 0 0.108248 6.433835 8.706725 21 6 0 -0.194122 6.256946 10.066135 22 6 0 0.718242 5.676782 10.929254 23 6 0 1.969335 5.258360 10.448357 24 6 0 2.284344 5.434436 9.092831 25 6 0 1.362502 6.015035 8.237609 26 6 0 0.053224 9.654162 2.732151 27 6 0 1.166603 9.346417 1.948696 28 6 0 1.258495 9.835049 0.654111 29 6 0 0.275332 10.633146 0.088423 30 6 0 -0.839854 10.947316 0.857885 31 6 0 -0.929450 10.457630 2.150755 32 1 0 4.083637 11.823227 5.855021 33 1 0 0.775934 12.531986 3.434717 34 1 0 1.001290 7.993391 5.289386 35 1 0 -2.190999 8.926131 4.134579 36 1 0 -2.717262 7.181574 8.985570 37 1 0 -1.151596 6.586690 10.457895 38 1 0 0.475614 5.546733 11.978564 39 1 0 3.250949 5.112456 8.720037 40 1 0 1.604665 6.145447 7.188510 41 1 0 1.958666 8.734433 2.361082 42 1 0 0.384731 10.997592 -0.926357 43 1 0 -1.639412 11.568163 0.469937 44 1 0 -0.929107 11.020722 4.913617 45 1 0 -0.145039 10.035574 6.162342 46 1 0 -0.428028 6.473048 3.647660 47 1 0 -2.201806 6.461344 3.626255 48 1 0 -1.306832 7.385079 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807151 0.000000 3 F 8.723249 5.428464 0.000000 4 O 4.669848 4.240966 4.788473 0.000000 5 N 5.405358 3.851676 5.515743 2.848781 0.000000 6 N 5.943241 5.164985 6.090225 3.087291 1.358907 7 N 7.600880 5.268231 5.407169 4.459973 2.198794 8 N 2.567177 5.239319 7.478756 2.825863 4.400614 9 N 9.352877 12.683115 13.334724 9.109944 10.234905 10 C 7.215697 5.796956 5.975115 4.036296 2.082193 11 C 6.539238 3.963449 5.077476 3.780760 1.350551 12 C 4.028136 3.010274 5.802517 2.421042 1.445321 13 C 4.013802 2.877720 4.882283 1.407522 2.486373 14 C 2.843487 2.995227 5.898553 2.441703 3.841046 15 C 3.749593 3.831572 5.646170 2.923916 5.029485 16 C 1.744881 4.180921 7.193804 2.965486 4.261085 17 C 1.713169 6.237886 9.564896 5.027070 5.895332 18 C 2.548230 6.292813 8.847395 4.138767 5.346985 19 C 8.187228 11.555994 12.417385 8.068976 9.224891 20 C 3.981053 7.587611 9.576630 4.828851 6.076417 21 C 4.689435 8.697073 10.954962 6.186381 7.151712 22 C 6.064401 9.928355 11.772682 7.074026 8.062380 23 C 6.767798 10.195850 11.363689 6.857680 8.053857 24 C 6.303296 9.271988 10.041225 5.662218 7.115190 25 C 4.991733 7.942536 9.078505 4.513855 6.069897 26 C 5.229099 2.378510 3.627499 2.351011 2.972121 27 C 6.416824 3.629263 2.350212 2.639652 3.595341 28 C 7.579370 4.083076 1.345401 4.025420 4.592171 29 C 7.800001 3.621429 2.352921 4.938810 5.060304 30 C 6.860235 2.348658 3.610623 4.790835 4.636446 31 C 5.535123 1.360422 4.068366 3.679150 3.628124 32 H 8.024275 6.871906 6.596743 4.759132 3.123733 33 H 6.687214 3.340134 4.883345 4.263249 2.138325 34 H 4.185209 4.779865 5.740249 0.973070 3.191716 35 H 2.820112 2.261375 6.217975 3.359130 4.117864 36 H 2.445978 7.131113 10.641526 6.089850 6.805492 37 H 4.402271 8.714642 11.482305 6.706476 7.454390 38 H 6.757345 10.800131 12.832065 8.111607 8.953195 39 H 7.134083 9.710923 9.883544 5.823683 7.395773 40 H 4.942697 7.308308 8.047218 3.608414 5.485047 41 H 6.581791 4.517964 2.592169 2.242354 3.718307 42 H 8.833906 4.509583 2.594138 5.982130 6.021607 43 H 7.282706 2.558624 4.510460 5.759982 5.366850 44 H 4.020725 2.321125 6.153612 3.364453 2.076460 45 H 3.479088 3.859624 6.737637 2.709919 2.045967 46 H 4.250368 4.676154 5.555718 2.580400 5.147137 47 H 3.532190 4.406098 6.614892 3.918570 5.946748 48 H 4.638287 3.521513 4.907558 3.299894 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495027 6.467131 0.000000 9 N 9.278457 11.418493 7.635384 0.000000 10 C 1.325853 1.359171 5.788090 10.113795 0.000000 11 C 2.215046 1.321751 5.681526 11.437702 2.082793 12 C 2.434940 3.608326 3.356637 10.036682 3.469575 13 C 3.293737 4.372463 2.989049 10.055259 4.260296 14 C 4.619776 5.865390 2.479216 10.060761 5.713405 15 C 5.717119 6.862451 3.165526 10.366657 6.728062 16 C 4.739419 6.425636 1.306225 8.896288 5.999651 17 C 6.053999 8.039515 2.310769 7.761873 7.376330 18 C 5.291322 7.403892 1.378845 6.864037 6.607539 19 C 8.337270 10.526951 6.483597 1.168834 9.252569 20 C 5.698603 7.938654 2.458204 5.400291 6.946228 21 C 6.711852 8.971927 3.740021 4.834853 7.929859 22 C 7.433960 9.708041 4.881677 3.513950 8.556614 23 C 7.281856 9.523845 5.090875 2.593399 8.307336 24 C 6.356297 8.554740 4.240362 3.516852 7.369750 25 C 5.501634 7.716525 2.856608 4.838644 6.639572 26 C 3.986018 4.267622 4.449598 11.414522 4.572277 27 C 4.326701 4.315422 5.234372 11.635986 4.643459 28 C 5.388998 4.839055 6.584844 12.965277 5.452048 29 C 6.081786 5.296429 7.243425 14.026410 6.129370 30 C 5.845420 5.253002 6.703316 13.853294 6.075011 31 C 4.865543 4.756268 5.367070 12.611001 5.344561 32 H 2.099663 2.148221 6.421911 9.862082 1.081262 33 H 3.243613 2.150471 6.153172 12.361447 3.144660 34 H 3.194765 4.960332 2.014290 8.226387 4.318034 35 H 5.109631 6.104822 3.322990 10.952961 6.138573 36 H 6.914254 8.920657 3.353852 7.713948 8.224722 37 H 7.144555 9.355612 4.087899 5.638688 8.389707 38 H 8.316942 10.579352 5.844798 3.492408 9.418981 39 H 6.546260 8.638232 4.876856 3.498268 7.432520 40 H 4.976031 7.090042 2.495960 5.654001 6.081400 41 H 4.116381 4.391372 4.996468 10.858337 4.447087 42 H 7.017453 5.999957 8.319407 15.039260 6.935327 43 H 6.643169 5.930425 7.452978 14.745564 6.848198 44 H 3.266041 3.985130 4.029611 10.922786 4.127522 45 H 2.516195 4.206156 2.732212 9.157980 3.753890 46 H 5.600605 6.887397 2.981245 9.643395 6.599711 47 H 6.635029 7.866340 3.466594 10.537296 7.708424 48 H 6.041426 6.840490 4.173383 11.331229 6.899558 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345291 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831024 3.905172 2.547157 1.528630 0.000000 16 C 5.429318 2.942355 2.519126 1.500015 2.483501 17 C 7.177839 4.721967 4.803617 3.907203 4.694893 18 C 6.678065 4.343521 4.276384 3.667141 4.352608 19 C 10.461687 8.950814 8.963068 8.922627 9.259720 20 C 7.421350 5.330920 5.298838 4.929047 5.476033 21 C 8.497602 6.434762 6.577542 6.150874 6.752192 22 C 9.386193 7.510071 7.645257 7.348859 7.868592 23 C 9.333997 7.661706 7.663745 7.548839 7.935196 24 C 8.365176 6.762271 6.600405 6.595108 6.885879 25 C 7.360476 5.548198 5.333428 5.230876 5.580994 26 C 3.213604 2.507818 1.520134 2.536159 3.005600 27 C 3.595603 3.565572 2.532579 3.632364 3.686002 28 C 4.221561 4.699565 3.805694 4.783501 4.700187 29 C 4.521095 5.058533 4.347524 5.136483 5.150056 30 C 4.217392 4.376719 3.844185 4.428735 4.685334 31 C 3.566365 3.100876 2.556321 3.123627 3.643161 32 H 3.126340 4.455418 5.186698 6.621126 7.576803 33 H 1.082226 2.864922 3.540577 4.815965 5.840276 34 H 4.330837 2.622283 1.926569 2.518137 3.091772 35 H 4.877808 2.758611 2.165736 1.094346 2.151861 36 H 8.083832 5.668113 5.857709 4.943325 5.702225 37 H 8.791782 6.631171 6.887895 6.321031 7.018232 38 H 10.271167 8.401922 8.622920 8.284047 8.840038 39 H 8.567041 7.189274 6.925655 7.069700 7.239673 40 H 6.721618 4.999062 4.576158 4.598072 4.828783 41 H 3.901570 3.806212 2.728190 3.877201 3.830458 42 H 5.342586 6.103436 5.430940 6.189533 6.121833 43 H 4.871172 5.057603 4.692043 5.101716 5.402374 44 H 2.750598 1.092699 2.188483 2.799304 4.218887 45 H 3.320382 1.092499 2.177865 2.754379 4.173641 46 H 6.010788 4.195433 2.769880 2.163719 1.092418 47 H 6.793694 4.709186 3.505031 2.172531 1.092461 48 H 5.791931 4.231799 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498821 3.715164 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270650 1.424566 2.806896 24 C 5.537442 4.950885 3.760972 2.452215 2.425545 25 C 4.153447 3.775484 2.485125 3.717518 1.403074 26 C 3.858889 6.226181 5.763983 10.348516 6.787420 27 C 4.889413 7.252483 6.596116 10.633822 7.434662 28 C 6.143613 8.540494 7.948330 11.981600 8.816797 29 C 6.580967 8.971894 8.571710 13.002903 9.588392 30 C 5.859278 8.171079 7.955787 12.780379 9.103554 31 C 4.508798 6.802257 6.592829 11.518916 7.761989 32 H 6.797487 8.005152 7.144175 9.093458 7.278837 33 H 5.682220 7.555902 7.196604 11.353996 8.088715 34 H 2.506652 4.265855 3.256332 7.161690 3.861081 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490268 1.080448 2.217620 6.599731 2.936047 37 H 4.833029 2.704029 2.724760 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178784 5.895800 4.631825 2.673811 3.409221 40 H 3.769284 4.054650 2.686023 4.592909 2.151140 41 H 4.922728 7.179927 6.343955 9.899978 6.998855 42 H 7.647360 10.039926 9.650991 14.030293 10.663048 43 H 6.495572 8.711491 8.641337 13.654566 9.862064 44 H 3.313378 5.003225 4.911467 9.819404 6.041796 45 H 2.549438 3.871755 3.482957 8.060844 4.417076 46 H 2.769489 4.829735 4.199691 8.573947 5.087560 47 H 2.706232 4.528598 4.410558 9.423098 5.581064 48 H 3.436938 5.724504 5.407488 10.240118 6.524049 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086383 9.135333 9.084844 7.952499 6.728115 27 C 8.791428 9.711728 9.465771 8.221411 7.119474 28 C 10.173451 11.097821 10.834142 9.572344 8.491924 29 C 10.905331 11.928342 11.793481 10.589716 9.429640 30 C 10.354149 11.473389 11.499257 10.390707 9.145386 31 C 8.991090 10.130816 10.212030 9.151687 7.876515 32 H 8.186341 8.651734 8.286524 7.384952 6.842250 33 H 9.181113 10.157029 10.174526 9.201346 8.116802 34 H 5.221262 6.103680 5.918824 4.760323 3.568807 35 H 6.804074 8.074005 8.403851 7.536902 6.159278 36 H 2.896341 4.224334 5.272825 5.299062 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374979 9.181582 8.802681 7.504165 6.502623 42 H 11.985144 12.999145 12.838764 11.616427 10.476650 43 H 11.062771 12.233733 12.345263 11.285955 10.009268 44 H 7.055651 8.213364 8.499360 7.681060 6.430964 45 H 5.433234 6.516730 6.757386 5.971611 4.769082 46 H 6.426370 7.414148 7.312475 6.171351 4.948071 47 H 6.748675 7.904177 8.086202 7.145876 5.845346 48 H 7.818946 8.922252 8.937590 7.833861 6.555152 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540884 5.468368 6.243696 7.012356 7.069607 33 H 3.049226 3.536769 3.903602 3.879933 3.429579 34 H 3.193187 3.608077 4.994360 5.877528 5.635041 35 H 2.744699 4.028427 4.983854 5.036672 4.080135 36 H 7.272862 8.323974 9.605247 10.001409 9.152307 37 H 8.399292 9.241028 10.605402 11.222116 10.548575 38 H 10.126477 10.747712 12.134488 12.933953 12.432467 39 H 8.167455 8.253604 9.556774 10.669446 10.611017 40 H 5.880238 6.155791 7.512082 8.503988 8.313268 41 H 2.148093 1.082566 2.148336 3.406421 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755223 3.998257 4.933033 4.988325 4.057378 45 H 3.457021 4.466559 5.687770 6.117703 5.426905 46 H 3.345033 3.699402 4.807156 5.519900 5.288811 47 H 4.009821 4.741733 5.673554 6.004698 5.444514 48 H 2.665077 3.190142 3.957828 4.294212 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381025 0.000000 33 H 2.976549 4.159460 0.000000 34 H 4.432971 4.948580 4.908098 0.000000 35 H 2.805807 7.122088 4.721725 3.520553 0.000000 36 H 7.787394 8.808944 8.464117 5.305511 5.181943 37 H 9.167448 8.718683 9.401433 5.772973 6.821852 38 H 11.075962 9.482087 11.039985 7.141958 8.947583 39 H 9.444685 7.344122 9.439795 5.012995 8.073744 40 H 7.098988 6.337245 7.454236 2.717652 5.609435 41 H 3.369697 5.124817 4.119825 3.168702 4.516831 42 H 3.389285 7.768569 4.639652 6.931150 6.044701 43 H 2.135996 7.862409 3.943700 6.555867 4.551284 44 H 2.819660 5.163124 2.716289 3.610037 2.566434 45 H 4.109290 4.601287 3.810538 2.499327 3.086849 46 H 4.285912 7.338391 6.181068 2.655120 3.059865 47 H 4.445930 8.557101 6.764341 3.920841 2.516681 48 H 3.106429 7.786295 5.646218 3.740536 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474448 0.000000 41 H 8.255877 8.935598 10.239962 7.431354 5.489283 42 H 11.064838 12.305184 14.009179 11.657742 9.533238 43 H 9.639498 11.171944 13.159766 11.560966 9.223292 44 H 5.875147 7.102757 9.047169 8.177365 5.946717 45 H 4.767836 5.599976 7.373150 6.504739 4.387205 46 H 5.851144 6.849509 8.430812 6.412105 4.095948 47 H 5.432005 6.913028 8.818511 7.582786 5.222899 48 H 6.728768 8.089455 9.905802 8.109372 5.731762 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985984 4.533268 0.000000 45 H 4.535209 7.173269 6.081566 1.773300 0.000000 46 H 3.530645 6.484883 6.125812 4.747112 4.369817 47 H 4.906845 6.927770 6.029779 4.905608 4.841192 48 H 3.533634 5.199916 4.622818 4.430748 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398311304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1108. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 3 cycles NFock= 3 Conv=0.79D-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 0.000000152 -0.000002218 -0.000000443 2 9 -0.000001023 -0.000000554 0.000000494 3 9 -0.000000054 0.000002842 0.000000463 4 8 0.000000184 0.000000767 0.000000034 5 7 -0.000001502 0.000000661 0.000000909 6 7 -0.000001374 0.000000868 0.000000819 7 7 -0.000002219 0.000001700 0.000001484 8 7 0.000000563 -0.000000765 -0.000000397 9 7 0.000001920 -0.000000176 -0.000001037 10 6 -0.000001793 0.000001599 0.000001277 11 6 -0.000001917 0.000000942 0.000001186 12 6 -0.000001010 -0.000000096 0.000000564 13 6 -0.000000236 0.000000193 0.000000171 14 6 0.000000201 -0.000000587 -0.000000218 15 6 0.000000980 -0.000000316 -0.000000596 16 6 0.000000349 -0.000001127 -0.000000363 17 6 0.000000456 -0.000002224 -0.000000579 18 6 0.000000678 -0.000001420 -0.000000574 19 6 0.000001544 -0.000000285 -0.000001102 20 6 0.000000912 -0.000001143 -0.000000663 21 6 0.000000908 -0.000001739 -0.000000768 22 6 0.000001193 -0.000001503 -0.000000871 23 6 0.000001444 -0.000000644 -0.000000859 24 6 0.000001413 -0.000000028 -0.000000734 25 6 0.000001171 -0.000000285 -0.000000649 26 6 -0.000000471 0.000000722 0.000000338 27 6 -0.000000152 0.000001544 0.000000350 28 6 -0.000000326 0.000002018 0.000000474 29 6 -0.000000774 0.000001659 0.000000649 30 6 -0.000000979 0.000000752 0.000000693 31 6 -0.000000816 0.000000335 0.000000477 32 1 -0.000001894 0.000002000 0.000001353 33 1 -0.000002087 0.000000872 0.000001285 34 1 0.000000313 0.000000426 -0.000000110 35 1 -0.000000112 -0.000001012 -0.000000092 36 1 0.000000448 -0.000002817 -0.000000671 37 1 0.000000666 -0.000002390 -0.000000725 38 1 0.000001121 -0.000001939 -0.000000929 39 1 0.000001623 0.000000639 -0.000000803 40 1 0.000001195 0.000000175 -0.000000622 41 1 0.000000161 0.000001870 0.000000207 42 1 -0.000000843 0.000002010 0.000000768 43 1 -0.000001275 0.000000424 0.000000781 44 1 -0.000001362 -0.000000542 0.000000658 45 1 -0.000000922 -0.000000498 0.000000425 46 1 0.000001315 0.000000130 -0.000000702 47 1 0.000001325 -0.000000860 -0.000000859 48 1 0.000000905 0.000000021 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000019 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00222 0.00332 0.00406 0.00702 Eigenvalues --- 0.00864 0.00959 0.01204 0.01261 0.01630 Eigenvalues --- 0.01640 0.01805 0.01885 0.02042 0.02047 Eigenvalues --- 0.02123 0.02131 0.02157 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02237 0.02252 0.02257 0.02270 0.02344 Eigenvalues --- 0.02356 0.02447 0.03324 0.03550 0.04078 Eigenvalues --- 0.04441 0.04659 0.04987 0.05038 0.05336 Eigenvalues --- 0.05542 0.05648 0.05932 0.06590 0.06781 Eigenvalues --- 0.07571 0.08373 0.08808 0.09556 0.12732 Eigenvalues --- 0.15361 0.15584 0.15862 0.15972 0.15996 Eigenvalues --- 0.15997 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16025 0.16057 0.16182 0.16509 0.16772 Eigenvalues --- 0.19192 0.19458 0.20588 0.22035 0.22149 Eigenvalues --- 0.22670 0.22974 0.23192 0.23443 0.24220 Eigenvalues --- 0.24463 0.24626 0.24861 0.24934 0.25000 Eigenvalues --- 0.25144 0.25253 0.26032 0.26096 0.26549 Eigenvalues --- 0.28014 0.29540 0.29913 0.29952 0.31498 Eigenvalues --- 0.33636 0.33945 0.34325 0.34491 0.34541 Eigenvalues --- 0.34619 0.34869 0.34994 0.35326 0.35395 Eigenvalues --- 0.35451 0.35484 0.35492 0.35525 0.35578 Eigenvalues --- 0.35769 0.36001 0.36456 0.37311 0.38488 Eigenvalues --- 0.38777 0.39755 0.41582 0.42261 0.42313 Eigenvalues --- 0.43074 0.43390 0.45211 0.45432 0.46550 Eigenvalues --- 0.46650 0.46861 0.47035 0.47335 0.47579 Eigenvalues --- 0.47916 0.49472 0.49738 0.50308 0.51116 Eigenvalues --- 0.52112 0.53331 0.53506 0.54845 0.58399 Eigenvalues --- 0.63487 0.66757 1.22632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.91690303D-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= 1.66053959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 0.00000 0.00000 0.00000 0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 -0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 -0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 -0.00000 0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 0.00000 0.00000 0.00000 0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 0.00000 0.00000 0.00000 0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 0.00000 0.00000 0.00000 0.00000 2.20878 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R17 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R18 2.92912 -0.00000 0.00000 -0.00000 -0.00000 2.92912 R19 2.06490 0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 -0.00000 0.00000 -0.00000 -0.00000 2.87264 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 0.00000 0.00000 -0.00000 -0.00000 2.83462 R25 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59866 0.00000 0.00000 0.00000 0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 -0.00000 0.00000 -0.00000 -0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R38 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R39 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R40 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R41 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 -0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 0.00000 0.00000 0.00000 0.00000 1.86095 A3 1.91419 0.00000 0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 0.00000 0.00000 0.00000 0.00000 2.26252 A6 1.77508 0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 0.00000 0.00000 0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A11 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A12 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14071 -0.00000 0.00000 -0.00000 -0.00000 2.14071 A14 2.20983 0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 0.00000 0.00000 -0.00000 -0.00000 1.90254 A17 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A18 1.93067 0.00000 0.00000 -0.00000 -0.00000 1.93067 A19 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A20 1.89345 -0.00000 0.00000 0.00000 0.00000 1.89345 A21 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A22 1.92771 0.00000 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0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-2.448597D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7449 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7132 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3454 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9731 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3506 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4453 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3259 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3592 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3218 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3062 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3788 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1688 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0822 -DE/DX = 0.0 ! ! R18 R(12,13) 1.55 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0927 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5631 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5201 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5286 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0943 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0925 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3752 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4638 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4246 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4038 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4031 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0858 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4041 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4027 -DE/DX = 0.0 ! ! R40 R(24,25) 1.385 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0846 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3958 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3869 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3854 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0841 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.33 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6243 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6749 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.4946 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6327 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7047 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9451 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0596 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9418 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1134 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9432 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7293 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.6534 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6141 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.1667 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0077 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.624 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6191 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7952 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4866 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7959 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4494 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7788 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5662 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5349 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6747 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9392 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.6337 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8624 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.1668 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1259 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.0248 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1701 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.8674 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6634 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5678 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.2779 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2147 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8005 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.217 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9811 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7261 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5287 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7368 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.082 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6803 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2352 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2269 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.172 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6009 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9935 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0699 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9333 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9269 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4135 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6589 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1211 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2983 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5806 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9898 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6625 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3476 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9076 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1519 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9396 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5205 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4054 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0388 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9448 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6337 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4187 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6695 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.882 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4485 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2111 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2554 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5334 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2289 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5169 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.254 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2709 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5956 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1279 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9147 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0895 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0292 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5587 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2653 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7725 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.2473 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -52.6889 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.086 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5575 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.9209 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6929 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9137 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.5038 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.1028 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.3424 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.8013 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8747 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.9856 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.8707 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.7973 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2701 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2862 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1234 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6708 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4822 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8459 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2171 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7967 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4323 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8941 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.7671 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.2342 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.1858 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.7085 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -61.8244 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.7556 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.5898 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.8774 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.4574 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.018 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.5648 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.4832 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.091 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -56.5081 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.4439 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.017 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.4002 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4482 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9932 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7665 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8435 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9298 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.2458 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9808 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.1132 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.3169 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5978 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7399 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4637 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.5491 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8186 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.9777 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.1076 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.2572 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.1975 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.7107 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 74.8346 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.4045 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0502 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4482 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8684 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4893 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.9309 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2486 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8992 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.3607 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.4916 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5477 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1124 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3068 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0331 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6266 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0116 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2295 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8676 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1575 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8576 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1898 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5104 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9983 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0732 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2959 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6292 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9259 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0196 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1491 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9446 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0044 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6397 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9012 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2659 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8844 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5071 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.005 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3966 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2932 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.8227 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.1397 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0237 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9437 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0312 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.557 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3555 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9605 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0507 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0482 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8615 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0288 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.899 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8797 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0095 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.1365 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0067 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.7367 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937766 8.032468 6.702990 2 9 0 -2.025751 10.800184 2.879814 3 9 0 2.343455 9.523447 -0.077920 4 8 0 1.114490 8.395783 4.410676 5 7 0 1.137574 11.172850 5.045432 6 7 0 2.196849 10.902027 5.852414 7 7 0 2.707172 12.561571 4.380216 8 7 0 -0.473089 7.344035 6.498479 9 7 0 3.683654 4.168823 12.060726 10 6 0 3.100448 11.764953 5.408846 11 6 0 1.466864 12.152786 4.176362 12 6 0 -0.069191 10.381842 5.128950 13 6 0 -0.038802 9.165500 4.168656 14 6 0 -1.325178 8.302119 4.376562 15 6 0 -1.316783 7.079576 3.458941 16 6 0 -1.448036 7.873002 5.808627 17 6 0 -2.168546 7.340700 8.068532 18 6 0 -0.856971 7.038134 7.786994 19 6 0 2.911944 4.660503 11.333480 20 6 0 0.108248 6.433835 8.706725 21 6 0 -0.194122 6.256946 10.066135 22 6 0 0.718242 5.676782 10.929254 23 6 0 1.969335 5.258360 10.448357 24 6 0 2.284344 5.434436 9.092831 25 6 0 1.362502 6.015035 8.237609 26 6 0 0.053224 9.654162 2.732151 27 6 0 1.166603 9.346417 1.948696 28 6 0 1.258495 9.835049 0.654111 29 6 0 0.275332 10.633146 0.088423 30 6 0 -0.839854 10.947316 0.857885 31 6 0 -0.929450 10.457630 2.150755 32 1 0 4.083637 11.823227 5.855021 33 1 0 0.775934 12.531986 3.434717 34 1 0 1.001290 7.993391 5.289386 35 1 0 -2.190999 8.926131 4.134579 36 1 0 -2.717262 7.181574 8.985570 37 1 0 -1.151596 6.586690 10.457895 38 1 0 0.475614 5.546733 11.978564 39 1 0 3.250949 5.112456 8.720037 40 1 0 1.604665 6.145447 7.188510 41 1 0 1.958666 8.734433 2.361082 42 1 0 0.384731 10.997592 -0.926357 43 1 0 -1.639412 11.568163 0.469937 44 1 0 -0.929107 11.020722 4.913617 45 1 0 -0.145039 10.035574 6.162342 46 1 0 -0.428028 6.473048 3.647660 47 1 0 -2.201806 6.461344 3.626255 48 1 0 -1.306832 7.385079 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807151 0.000000 3 F 8.723249 5.428464 0.000000 4 O 4.669848 4.240966 4.788473 0.000000 5 N 5.405358 3.851676 5.515743 2.848781 0.000000 6 N 5.943241 5.164985 6.090225 3.087291 1.358907 7 N 7.600880 5.268231 5.407169 4.459973 2.198794 8 N 2.567177 5.239319 7.478756 2.825863 4.400614 9 N 9.352877 12.683115 13.334724 9.109944 10.234905 10 C 7.215697 5.796956 5.975115 4.036296 2.082193 11 C 6.539238 3.963449 5.077476 3.780760 1.350551 12 C 4.028136 3.010274 5.802517 2.421042 1.445321 13 C 4.013802 2.877720 4.882283 1.407522 2.486373 14 C 2.843487 2.995227 5.898553 2.441703 3.841046 15 C 3.749593 3.831572 5.646170 2.923916 5.029485 16 C 1.744881 4.180921 7.193804 2.965486 4.261085 17 C 1.713169 6.237886 9.564896 5.027070 5.895332 18 C 2.548230 6.292813 8.847395 4.138767 5.346985 19 C 8.187228 11.555994 12.417385 8.068976 9.224891 20 C 3.981053 7.587611 9.576630 4.828851 6.076417 21 C 4.689435 8.697073 10.954962 6.186381 7.151712 22 C 6.064401 9.928355 11.772682 7.074026 8.062380 23 C 6.767798 10.195850 11.363689 6.857680 8.053857 24 C 6.303296 9.271988 10.041225 5.662218 7.115190 25 C 4.991733 7.942536 9.078505 4.513855 6.069897 26 C 5.229099 2.378510 3.627499 2.351011 2.972121 27 C 6.416824 3.629263 2.350212 2.639652 3.595341 28 C 7.579370 4.083076 1.345401 4.025420 4.592171 29 C 7.800001 3.621429 2.352921 4.938810 5.060304 30 C 6.860235 2.348658 3.610623 4.790835 4.636446 31 C 5.535123 1.360422 4.068366 3.679150 3.628124 32 H 8.024275 6.871906 6.596743 4.759132 3.123733 33 H 6.687214 3.340134 4.883345 4.263249 2.138325 34 H 4.185209 4.779865 5.740249 0.973070 3.191716 35 H 2.820112 2.261375 6.217975 3.359130 4.117864 36 H 2.445978 7.131113 10.641526 6.089850 6.805492 37 H 4.402271 8.714642 11.482305 6.706476 7.454390 38 H 6.757345 10.800131 12.832065 8.111607 8.953195 39 H 7.134083 9.710923 9.883544 5.823683 7.395773 40 H 4.942697 7.308308 8.047218 3.608414 5.485047 41 H 6.581791 4.517964 2.592169 2.242354 3.718307 42 H 8.833906 4.509583 2.594138 5.982130 6.021607 43 H 7.282706 2.558624 4.510460 5.759982 5.366850 44 H 4.020725 2.321125 6.153612 3.364453 2.076460 45 H 3.479088 3.859624 6.737637 2.709919 2.045967 46 H 4.250368 4.676154 5.555718 2.580400 5.147137 47 H 3.532190 4.406098 6.614892 3.918570 5.946748 48 H 4.638287 3.521513 4.907558 3.299894 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495027 6.467131 0.000000 9 N 9.278457 11.418493 7.635384 0.000000 10 C 1.325853 1.359171 5.788090 10.113795 0.000000 11 C 2.215046 1.321751 5.681526 11.437702 2.082793 12 C 2.434940 3.608326 3.356637 10.036682 3.469575 13 C 3.293737 4.372463 2.989049 10.055259 4.260296 14 C 4.619776 5.865390 2.479216 10.060761 5.713405 15 C 5.717119 6.862451 3.165526 10.366657 6.728062 16 C 4.739419 6.425636 1.306225 8.896288 5.999651 17 C 6.053999 8.039515 2.310769 7.761873 7.376330 18 C 5.291322 7.403892 1.378845 6.864037 6.607539 19 C 8.337270 10.526951 6.483597 1.168834 9.252569 20 C 5.698603 7.938654 2.458204 5.400291 6.946228 21 C 6.711852 8.971927 3.740021 4.834853 7.929859 22 C 7.433960 9.708041 4.881677 3.513950 8.556614 23 C 7.281856 9.523845 5.090875 2.593399 8.307336 24 C 6.356297 8.554740 4.240362 3.516852 7.369750 25 C 5.501634 7.716525 2.856608 4.838644 6.639572 26 C 3.986018 4.267622 4.449598 11.414522 4.572277 27 C 4.326701 4.315422 5.234372 11.635986 4.643459 28 C 5.388998 4.839055 6.584844 12.965277 5.452048 29 C 6.081786 5.296429 7.243425 14.026410 6.129370 30 C 5.845420 5.253002 6.703316 13.853294 6.075011 31 C 4.865543 4.756268 5.367070 12.611001 5.344561 32 H 2.099663 2.148221 6.421911 9.862082 1.081262 33 H 3.243613 2.150471 6.153172 12.361447 3.144660 34 H 3.194765 4.960332 2.014290 8.226387 4.318034 35 H 5.109631 6.104822 3.322990 10.952961 6.138573 36 H 6.914254 8.920657 3.353852 7.713948 8.224722 37 H 7.144555 9.355612 4.087899 5.638688 8.389707 38 H 8.316942 10.579352 5.844798 3.492408 9.418981 39 H 6.546260 8.638232 4.876856 3.498268 7.432520 40 H 4.976031 7.090042 2.495960 5.654001 6.081400 41 H 4.116381 4.391372 4.996468 10.858337 4.447087 42 H 7.017453 5.999957 8.319407 15.039260 6.935327 43 H 6.643169 5.930425 7.452978 14.745564 6.848198 44 H 3.266041 3.985130 4.029611 10.922786 4.127522 45 H 2.516195 4.206156 2.732212 9.157980 3.753890 46 H 5.600605 6.887397 2.981245 9.643395 6.599711 47 H 6.635029 7.866340 3.466594 10.537296 7.708424 48 H 6.041426 6.840490 4.173383 11.331229 6.899558 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345291 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831024 3.905172 2.547157 1.528630 0.000000 16 C 5.429318 2.942355 2.519126 1.500015 2.483501 17 C 7.177839 4.721967 4.803617 3.907203 4.694893 18 C 6.678065 4.343521 4.276384 3.667141 4.352608 19 C 10.461687 8.950814 8.963068 8.922627 9.259720 20 C 7.421350 5.330920 5.298838 4.929047 5.476033 21 C 8.497602 6.434762 6.577542 6.150874 6.752192 22 C 9.386193 7.510071 7.645257 7.348859 7.868592 23 C 9.333997 7.661706 7.663745 7.548839 7.935196 24 C 8.365176 6.762271 6.600405 6.595108 6.885879 25 C 7.360476 5.548198 5.333428 5.230876 5.580994 26 C 3.213604 2.507818 1.520134 2.536159 3.005600 27 C 3.595603 3.565572 2.532579 3.632364 3.686002 28 C 4.221561 4.699565 3.805694 4.783501 4.700187 29 C 4.521095 5.058533 4.347524 5.136483 5.150056 30 C 4.217392 4.376719 3.844185 4.428735 4.685334 31 C 3.566365 3.100876 2.556321 3.123627 3.643161 32 H 3.126340 4.455418 5.186698 6.621126 7.576803 33 H 1.082226 2.864922 3.540577 4.815965 5.840276 34 H 4.330837 2.622283 1.926569 2.518137 3.091772 35 H 4.877808 2.758611 2.165736 1.094346 2.151861 36 H 8.083832 5.668113 5.857709 4.943325 5.702225 37 H 8.791782 6.631171 6.887895 6.321031 7.018232 38 H 10.271167 8.401922 8.622920 8.284047 8.840038 39 H 8.567041 7.189274 6.925655 7.069700 7.239673 40 H 6.721618 4.999062 4.576158 4.598072 4.828783 41 H 3.901570 3.806212 2.728190 3.877201 3.830458 42 H 5.342586 6.103436 5.430940 6.189533 6.121833 43 H 4.871172 5.057603 4.692043 5.101716 5.402374 44 H 2.750598 1.092699 2.188483 2.799304 4.218887 45 H 3.320382 1.092499 2.177865 2.754379 4.173641 46 H 6.010788 4.195433 2.769880 2.163719 1.092418 47 H 6.793694 4.709186 3.505031 2.172531 1.092461 48 H 5.791931 4.231799 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498821 3.715164 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270650 1.424566 2.806896 24 C 5.537442 4.950885 3.760972 2.452215 2.425545 25 C 4.153447 3.775484 2.485125 3.717518 1.403074 26 C 3.858889 6.226181 5.763983 10.348516 6.787420 27 C 4.889413 7.252483 6.596116 10.633822 7.434662 28 C 6.143613 8.540494 7.948330 11.981600 8.816797 29 C 6.580967 8.971894 8.571710 13.002903 9.588392 30 C 5.859278 8.171079 7.955787 12.780379 9.103554 31 C 4.508798 6.802257 6.592829 11.518916 7.761989 32 H 6.797487 8.005152 7.144175 9.093458 7.278837 33 H 5.682220 7.555902 7.196604 11.353996 8.088715 34 H 2.506652 4.265855 3.256332 7.161690 3.861081 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490268 1.080448 2.217620 6.599731 2.936047 37 H 4.833029 2.704029 2.724760 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178784 5.895800 4.631825 2.673811 3.409221 40 H 3.769284 4.054650 2.686023 4.592909 2.151140 41 H 4.922728 7.179927 6.343955 9.899978 6.998855 42 H 7.647360 10.039926 9.650991 14.030293 10.663048 43 H 6.495572 8.711491 8.641337 13.654566 9.862064 44 H 3.313378 5.003225 4.911467 9.819404 6.041796 45 H 2.549438 3.871755 3.482957 8.060844 4.417076 46 H 2.769489 4.829735 4.199691 8.573947 5.087560 47 H 2.706232 4.528598 4.410558 9.423098 5.581064 48 H 3.436938 5.724504 5.407488 10.240118 6.524049 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086383 9.135333 9.084844 7.952499 6.728115 27 C 8.791428 9.711728 9.465771 8.221411 7.119474 28 C 10.173451 11.097821 10.834142 9.572344 8.491924 29 C 10.905331 11.928342 11.793481 10.589716 9.429640 30 C 10.354149 11.473389 11.499257 10.390707 9.145386 31 C 8.991090 10.130816 10.212030 9.151687 7.876515 32 H 8.186341 8.651734 8.286524 7.384952 6.842250 33 H 9.181113 10.157029 10.174526 9.201346 8.116802 34 H 5.221262 6.103680 5.918824 4.760323 3.568807 35 H 6.804074 8.074005 8.403851 7.536902 6.159278 36 H 2.896341 4.224334 5.272825 5.299062 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374979 9.181582 8.802681 7.504165 6.502623 42 H 11.985144 12.999145 12.838764 11.616427 10.476650 43 H 11.062771 12.233733 12.345263 11.285955 10.009268 44 H 7.055651 8.213364 8.499360 7.681060 6.430964 45 H 5.433234 6.516730 6.757386 5.971611 4.769082 46 H 6.426370 7.414148 7.312475 6.171351 4.948071 47 H 6.748675 7.904177 8.086202 7.145876 5.845346 48 H 7.818946 8.922252 8.937590 7.833861 6.555152 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540884 5.468368 6.243696 7.012356 7.069607 33 H 3.049226 3.536769 3.903602 3.879933 3.429579 34 H 3.193187 3.608077 4.994360 5.877528 5.635041 35 H 2.744699 4.028427 4.983854 5.036672 4.080135 36 H 7.272862 8.323974 9.605247 10.001409 9.152307 37 H 8.399292 9.241028 10.605402 11.222116 10.548575 38 H 10.126477 10.747712 12.134488 12.933953 12.432467 39 H 8.167455 8.253604 9.556774 10.669446 10.611017 40 H 5.880238 6.155791 7.512082 8.503988 8.313268 41 H 2.148093 1.082566 2.148336 3.406421 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755223 3.998257 4.933033 4.988325 4.057378 45 H 3.457021 4.466559 5.687770 6.117703 5.426905 46 H 3.345033 3.699402 4.807156 5.519900 5.288811 47 H 4.009821 4.741733 5.673554 6.004698 5.444514 48 H 2.665077 3.190142 3.957828 4.294212 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381025 0.000000 33 H 2.976549 4.159460 0.000000 34 H 4.432971 4.948580 4.908098 0.000000 35 H 2.805807 7.122088 4.721725 3.520553 0.000000 36 H 7.787394 8.808944 8.464117 5.305511 5.181943 37 H 9.167448 8.718683 9.401433 5.772973 6.821852 38 H 11.075962 9.482087 11.039985 7.141958 8.947583 39 H 9.444685 7.344122 9.439795 5.012995 8.073744 40 H 7.098988 6.337245 7.454236 2.717652 5.609435 41 H 3.369697 5.124817 4.119825 3.168702 4.516831 42 H 3.389285 7.768569 4.639652 6.931150 6.044701 43 H 2.135996 7.862409 3.943700 6.555867 4.551284 44 H 2.819660 5.163124 2.716289 3.610037 2.566434 45 H 4.109290 4.601287 3.810538 2.499327 3.086849 46 H 4.285912 7.338391 6.181068 2.655120 3.059865 47 H 4.445930 8.557101 6.764341 3.920841 2.516681 48 H 3.106429 7.786295 5.646218 3.740536 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474448 0.000000 41 H 8.255877 8.935598 10.239962 7.431354 5.489283 42 H 11.064838 12.305184 14.009179 11.657742 9.533238 43 H 9.639498 11.171944 13.159766 11.560966 9.223292 44 H 5.875147 7.102757 9.047169 8.177365 5.946717 45 H 4.767836 5.599976 7.373150 6.504739 4.387205 46 H 5.851144 6.849509 8.430812 6.412105 4.095948 47 H 5.432005 6.913028 8.818511 7.582786 5.222899 48 H 6.728768 8.089455 9.905802 8.109372 5.731762 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985984 4.533268 0.000000 45 H 4.535209 7.173269 6.081566 1.773300 0.000000 46 H 3.530645 6.484883 6.125812 4.747112 4.369817 47 H 4.906845 6.927770 6.029779 4.905608 4.841192 48 H 3.533634 5.199916 4.622818 4.430748 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59688 -24.54733 -24.53274 -18.99418 -14.27975 Alpha occ. eigenvalues -- -14.21752 -14.21270 -14.19387 -14.18172 -10.16126 Alpha occ. eigenvalues -- -10.15683 -10.15537 -10.15201 -10.12671 -10.12654 Alpha occ. eigenvalues -- -10.12006 -10.11679 -10.11437 -10.10836 -10.10597 Alpha occ. eigenvalues -- -10.10432 -10.10414 -10.09733 -10.09705 -10.09582 Alpha occ. eigenvalues -- -10.09193 -10.09024 -10.08783 -10.08713 -10.08194 Alpha occ. eigenvalues -- -10.06989 -7.95106 -5.86250 -5.85836 -5.85446 Alpha occ. eigenvalues -- -1.21759 -1.20682 -1.04244 -1.01643 -0.95577 Alpha occ. eigenvalues -- -0.87311 -0.87077 -0.84895 -0.84712 -0.81243 Alpha occ. eigenvalues -- -0.79818 -0.78933 -0.77288 -0.75016 -0.73949 Alpha occ. eigenvalues -- -0.72908 -0.71056 -0.70492 -0.64555 -0.63572 Alpha occ. eigenvalues -- -0.61871 -0.60259 -0.59947 -0.58626 -0.57575 Alpha occ. eigenvalues -- -0.56520 -0.56029 -0.53442 -0.53040 -0.51368 Alpha occ. eigenvalues -- -0.50539 -0.50386 -0.49469 -0.48168 -0.47031 Alpha occ. eigenvalues -- -0.45912 -0.45121 -0.44409 -0.44091 -0.43281 Alpha occ. eigenvalues -- -0.43081 -0.42253 -0.41963 -0.41426 -0.40848 Alpha occ. eigenvalues -- -0.40797 -0.40525 -0.40092 -0.39609 -0.39314 Alpha occ. eigenvalues -- -0.38345 -0.38063 -0.37757 -0.37072 -0.35863 Alpha occ. eigenvalues -- -0.35535 -0.35290 -0.34668 -0.34196 -0.33737 Alpha occ. eigenvalues -- -0.32960 -0.32757 -0.32629 -0.31769 -0.31501 Alpha occ. eigenvalues -- -0.30542 -0.29831 -0.29001 -0.27486 -0.27063 Alpha occ. eigenvalues -- -0.26504 -0.25995 -0.25728 -0.24927 -0.24436 Alpha occ. eigenvalues -- -0.23546 -0.22550 -0.21970 Alpha virt. eigenvalues -- -0.09386 -0.06717 -0.05145 -0.04718 -0.03042 Alpha virt. eigenvalues -- -0.02160 -0.01946 -0.00170 0.00466 0.02543 Alpha virt. eigenvalues -- 0.05259 0.06130 0.07184 0.07889 0.08526 Alpha virt. eigenvalues -- 0.09483 0.09895 0.10602 0.11098 0.11314 Alpha virt. eigenvalues -- 0.12244 0.12521 0.12648 0.13580 0.14273 Alpha virt. eigenvalues -- 0.14378 0.14617 0.14997 0.15637 0.15880 Alpha virt. eigenvalues -- 0.16541 0.16736 0.17065 0.18144 0.19050 Alpha virt. eigenvalues -- 0.19925 0.20354 0.20660 0.21211 0.21495 Alpha virt. eigenvalues -- 0.22871 0.23522 0.24005 0.24526 0.25305 Alpha virt. eigenvalues -- 0.26353 0.28019 0.28125 0.29191 0.29756 Alpha virt. eigenvalues -- 0.30880 0.31263 0.32116 0.32945 0.34216 Alpha virt. eigenvalues -- 0.35540 0.36435 0.37433 0.37947 0.39128 Alpha virt. eigenvalues -- 0.40422 0.41201 0.42907 0.44859 0.46312 Alpha virt. eigenvalues -- 0.46979 0.47800 0.48745 0.49164 0.49775 Alpha virt. eigenvalues -- 0.50265 0.51170 0.51640 0.51835 0.52273 Alpha virt. eigenvalues -- 0.53180 0.53571 0.53641 0.54241 0.54611 Alpha virt. eigenvalues -- 0.55012 0.55543 0.55957 0.56439 0.56637 Alpha virt. eigenvalues -- 0.56738 0.57307 0.57755 0.58266 0.58386 Alpha virt. eigenvalues -- 0.58914 0.59434 0.59638 0.60033 0.60732 Alpha virt. eigenvalues -- 0.61669 0.61914 0.63070 0.63445 0.63779 Alpha virt. eigenvalues -- 0.64470 0.65033 0.65136 0.65492 0.66957 Alpha virt. eigenvalues -- 0.68332 0.68680 0.69454 0.70126 0.71315 Alpha virt. eigenvalues -- 0.71528 0.71732 0.72485 0.73281 0.74448 Alpha virt. eigenvalues -- 0.74820 0.75252 0.75880 0.76253 0.76740 Alpha virt. eigenvalues -- 0.77420 0.77843 0.78053 0.78507 0.79241 Alpha virt. eigenvalues -- 0.79378 0.79906 0.80122 0.81069 0.81220 Alpha virt. eigenvalues -- 0.81981 0.82874 0.83166 0.83545 0.84064 Alpha virt. eigenvalues -- 0.84465 0.84891 0.85523 0.86226 0.86351 Alpha virt. eigenvalues -- 0.86823 0.87114 0.87643 0.88186 0.89188 Alpha virt. eigenvalues -- 0.90297 0.90884 0.91810 0.92244 0.92619 Alpha virt. eigenvalues -- 0.94047 0.94231 0.94698 0.96429 0.96819 Alpha virt. eigenvalues -- 0.98409 0.98734 1.00209 1.00683 1.00873 Alpha virt. eigenvalues -- 1.03387 1.04012 1.04981 1.07097 1.08738 Alpha virt. eigenvalues -- 1.09178 1.10057 1.10199 1.10855 1.12460 Alpha virt. eigenvalues -- 1.13081 1.13687 1.15359 1.16079 1.16566 Alpha virt. eigenvalues -- 1.17372 1.18805 1.19100 1.19851 1.20156 Alpha virt. eigenvalues -- 1.20832 1.22404 1.23168 1.25356 1.25575 Alpha virt. eigenvalues -- 1.26734 1.26994 1.27784 1.28052 1.29515 Alpha virt. eigenvalues -- 1.29998 1.31196 1.32621 1.32878 1.33112 Alpha virt. eigenvalues -- 1.33443 1.33543 1.34175 1.34587 1.34951 Alpha virt. eigenvalues -- 1.35747 1.37036 1.37928 1.38794 1.39734 Alpha virt. eigenvalues -- 1.41046 1.42239 1.42738 1.43833 1.44739 Alpha virt. eigenvalues -- 1.46086 1.46362 1.47134 1.48254 1.48571 Alpha virt. eigenvalues -- 1.50040 1.51182 1.52223 1.53443 1.54218 Alpha virt. eigenvalues -- 1.54890 1.55819 1.58540 1.60602 1.60858 Alpha virt. eigenvalues -- 1.61881 1.63779 1.65374 1.67363 1.67525 Alpha virt. eigenvalues -- 1.68924 1.72392 1.72655 1.73380 1.73841 Alpha virt. eigenvalues -- 1.75197 1.75527 1.76153 1.77301 1.78091 Alpha virt. eigenvalues -- 1.78365 1.79176 1.79726 1.80648 1.80962 Alpha virt. eigenvalues -- 1.81841 1.82089 1.82808 1.84288 1.84895 Alpha virt. eigenvalues -- 1.85281 1.85966 1.86549 1.88098 1.88157 Alpha virt. eigenvalues -- 1.88857 1.90162 1.90954 1.91243 1.91658 Alpha virt. eigenvalues -- 1.91990 1.92164 1.92345 1.92961 1.93580 Alpha virt. eigenvalues -- 1.94311 1.95829 1.96346 1.96553 1.97334 Alpha virt. eigenvalues -- 1.98012 1.99229 2.01046 2.01192 2.02496 Alpha virt. eigenvalues -- 2.03311 2.04048 2.04861 2.05929 2.06451 Alpha virt. eigenvalues -- 2.07249 2.07433 2.08352 2.08754 2.10450 Alpha virt. eigenvalues -- 2.10699 2.11508 2.13214 2.14336 2.15275 Alpha virt. eigenvalues -- 2.16090 2.17574 2.20237 2.21408 2.22463 Alpha virt. 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0.000000 0.000000 18 C -0.008473 -0.000145 -0.000127 -0.009373 -0.000000 -0.000000 19 C -0.000179 -0.003532 -0.003677 -0.000160 -0.000000 0.000000 20 C -0.035680 0.001521 0.001519 -0.035039 -0.000000 -0.000000 21 C 0.370550 -0.026128 0.000459 0.003896 -0.000000 -0.000000 22 C -0.028522 0.375176 0.003417 0.000512 0.000000 -0.000000 23 C 0.002478 -0.035349 -0.036004 0.002585 -0.000000 0.000000 24 C 0.000573 0.003357 0.376156 -0.032230 0.000000 0.000000 25 C 0.003897 0.000515 -0.025955 0.376224 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.026304 0.000216 27 C -0.000000 -0.000000 0.000000 0.000000 0.370802 0.004016 28 C -0.000000 -0.000000 0.000000 0.000000 -0.033280 -0.030013 29 C 0.000000 0.000000 0.000000 -0.000000 0.004310 0.371087 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000039 -0.025966 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003268 0.002142 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 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0.000094 0.001286 -0.000221 2 F -0.000163 0.011694 0.000143 -0.000005 -0.000002 0.000067 3 F -0.000020 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003321 -0.002542 0.010974 0.000176 0.000046 5 N -0.000000 -0.033919 -0.032583 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002837 0.003970 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000094 -0.000197 0.000000 0.000000 -0.000000 8 N 0.000000 0.000172 0.001637 0.003645 -0.000066 0.000060 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000216 -0.000122 0.000000 -0.000000 -0.000000 11 C -0.000005 -0.001466 0.003880 -0.000000 0.000000 0.000001 12 C 0.000006 0.372570 0.379898 0.000378 -0.000057 0.000046 13 C -0.000126 -0.035199 -0.035129 -0.006741 0.004500 -0.007766 14 C 0.000000 0.001387 -0.008263 -0.034600 -0.031292 -0.031151 15 C 0.000001 -0.000141 -0.000010 0.389768 0.388186 0.385438 16 C -0.000000 0.000586 0.003891 -0.008656 -0.004072 0.005636 17 C 0.000000 0.000001 -0.000060 -0.000001 -0.000061 0.000001 18 C -0.000000 -0.000015 0.000578 0.000019 -0.000019 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000033 -0.000005 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 -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 -0.000002 -0.000002 0.000000 0.000000 26 C 0.003643 -0.006963 0.005451 -0.001321 -0.000017 0.007404 27 C 0.000345 -0.000061 -0.000062 0.000344 0.000019 -0.000070 28 C 0.001716 0.000002 0.000001 -0.000004 0.000001 -0.000065 29 C -0.023000 -0.000008 -0.000000 -0.000000 -0.000000 -0.000022 30 C 0.367740 0.000166 -0.000001 0.000003 0.000000 -0.000081 31 C -0.030110 -0.000616 0.000036 0.000034 0.000053 0.000589 32 H 0.000000 0.000006 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000013 0.000426 -0.000124 -0.000000 0.000000 0.000000 34 H -0.000000 0.000111 0.002272 -0.000216 -0.000049 -0.000018 35 H 0.000003 0.000046 0.000302 0.004852 -0.003409 -0.003781 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 -0.000021 -0.000016 0.000023 0.000002 -0.000017 42 H -0.004219 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.505502 0.000002 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.545559 -0.022904 -0.000014 -0.000002 -0.000003 45 H -0.000000 -0.022904 0.538979 -0.000003 -0.000002 -0.000002 46 H 0.000000 -0.000014 -0.000003 0.544865 -0.027169 -0.026468 47 H 0.000000 -0.000002 -0.000002 -0.027169 0.557751 -0.026790 48 H -0.000001 -0.000003 -0.000002 -0.026468 -0.026790 0.556677 Mulliken charges: 1 1 S 0.315342 2 F -0.333186 3 F -0.329886 4 O -0.617757 5 N -0.262774 6 N -0.294834 7 N -0.507696 8 N -0.540232 9 N -0.504074 10 C 0.192966 11 C 0.262342 12 C -0.104254 13 C 0.314103 14 C -0.145283 15 C -0.369750 16 C 0.072952 17 C -0.414346 18 C 0.310593 19 C 0.266223 20 C 0.071990 21 C -0.158179 22 C -0.135068 23 C 0.064596 24 C -0.131037 25 C -0.143552 26 C -0.049623 27 C -0.210931 28 C 0.424482 29 C -0.211347 30 C -0.204601 31 C 0.363573 32 H 0.162462 33 H 0.169773 34 H 0.361994 35 H 0.143771 36 H 0.199962 37 H 0.144770 38 H 0.178122 39 H 0.180043 40 H 0.161714 41 H 0.193175 42 H 0.177881 43 H 0.178661 44 H 0.162399 45 H 0.162825 46 H 0.150171 47 H 0.141033 48 H 0.140492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315342 2 F -0.333186 3 F -0.329886 4 O -0.255764 5 N -0.262774 6 N -0.294834 7 N -0.507696 8 N -0.540232 9 N -0.504074 10 C 0.355428 11 C 0.432115 12 C 0.220970 13 C 0.314103 14 C -0.001512 15 C 0.061946 16 C 0.072952 17 C -0.214384 18 C 0.310593 19 C 0.266223 20 C 0.071990 21 C -0.013408 22 C 0.043054 23 C 0.064596 24 C 0.049005 25 C 0.018162 26 C -0.049623 27 C -0.017756 28 C 0.424482 29 C -0.033467 30 C -0.025940 31 C 0.363573 Electronic spatial extent (au): = 100042.0807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3844 Y= 0.6909 Z= -2.8284 Tot= 9.8257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.5773 YY= -192.3017 ZZ= -228.3896 XY= -75.8071 XZ= -72.8129 YZ= -4.3350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1789 YY= 13.4545 ZZ= -22.6334 XY= -75.8071 XZ= -72.8129 YZ= -4.3350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.8397 YYY= -5013.5808 ZZZ= -3844.3328 XYY= -801.8913 XXY= -1640.3504 XXZ= -1176.1400 XZZ= -847.7740 YZZ= -1542.4675 YYZ= -1152.7661 XYZ= -436.7077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3935.1875 YYYY= -91994.1063 ZZZZ= -58234.2297 XXXY= -1952.7654 XXXZ= -2500.8280 YYYX= -9630.7945 YYYZ= -26173.8501 ZZZX= -10889.0012 ZZZY= -23726.0290 XXYY= -15739.3937 XXZZ= -10496.4125 YYZZ= -21431.0031 XXYZ= -8188.3265 YYXZ= -3893.0492 ZZXY= -4433.5039 N-N= 3.123739831130D+03 E-N=-1.044976953716D+04 KE= 1.783685612153D+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=carbontetrachloride)\\gaussian input\\0,1\S ,-2.9377661023,8.0324684781,6.7029904597\F,-2.0257512518,10.8001842875 ,2.8798142023\F,2.343455148,9.5234465566,-0.0779204722\O,1.1144896475, 8.3957831417,4.4106758726\N,1.1375739685,11.1728504883,5.0454320557\N, 2.1968488395,10.9020268252,5.8524139688\N,2.7071723308,12.5615714131,4 .3802163962\N,-0.4730890759,7.3440354195,6.49847911\N,3.6836544822,4.1 688225951,12.060726249\C,3.1004476777,11.7649534513,5.4088464097\C,1.4 668642168,12.1527863635,4.176361935\C,-0.0691911715,10.3818415508,5.12 89498344\C,-0.0388019105,9.1654998076,4.1686562344\C,-1.3251780469,8.3 021191147,4.3765623233\C,-1.3167830517,7.0795764244,3.4589406648\C,-1. 4480359904,7.8730017612,5.8086272244\C,-2.1685459216,7.3407004392,8.06 85324744\C,-0.8569706303,7.0381338701,7.7869944216\C,2.9119443064,4.66 0502791,11.333479703\C,0.1082481315,6.4338350869,8.7067247757\C,-0.194 1219131,6.2569458571,10.0661348039\C,0.7182418447,5.6767819671,10.9292 541437\C,1.9693352022,5.258360332,10.4483567524\C,2.2843439066,5.43443 61513,9.0928314158\C,1.3625023715,6.0150351428,8.237609024\C,0.0532235 17,9.654162073,2.7321505997\C,1.1666034914,9.346416643,1.9486961388\C, 1.2584948945,9.8350492136,0.6541109059\C,0.2753315778,10.6331459164,0. 0884230645\C,-0.8398542169,10.9473160865,0.8578854998\C,-0.9294497852, 10.4576299559,2.1507550639\H,4.0836365447,11.8232267417,5.8550209919\H ,0.775933832,12.5319858586,3.4347173957\H,1.0012903555,7.993390834,5.2 89386024\H,-2.1909991597,8.9261310084,4.134579259\H,-2.7172615724,7.18 1574475,8.9855696308\H,-1.1515961103,6.5866898674,10.4578950211\H,0.47 56140134,5.5467329807,11.9785636093\H,3.2509485007,5.1124557726,8.7200 370979\H,1.6046646823,6.1454470101,7.1885104602\H,1.9586662966,8.73443 29422,2.3610824115\H,0.3847309289,10.997592478,-0.9263571118\H,-1.6394 12275,11.5681633333,0.4699374672\H,-0.9291067547,11.0207221301,4.91361 71475\H,-0.1450389608,10.0355736326,6.1623418653\H,-0.4280277931,6.473 0476358,3.6476595533\H,-2.2018063345,6.4613443463,3.6262554992\H,-1.30 683168,7.3850787487,2.4094314231\\Version=ES64L-G16RevA.03\HF=-1795.27 97321\RMSD=7.915e-09\RMSF=1.081e-06\Dipole=-3.6921123,0.2718329,-1.112 7703\Quadrupole=6.8242825,10.0030999,-16.8273824,-56.3607456,-54.13457 57,-3.2229738\PG=C01 [X(C22H17F2N5O1S1)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 8 hours 31 minutes 44.1 seconds. Elapsed time: 0 days 2 hours 8 minutes 14.5 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 03:59:05 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-8519.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9377661023,8.0324684781,6.7029904597 F,0,-2.0257512518,10.8001842875,2.8798142023 F,0,2.343455148,9.5234465566,-0.0779204722 O,0,1.1144896475,8.3957831417,4.4106758726 N,0,1.1375739685,11.1728504883,5.0454320557 N,0,2.1968488395,10.9020268252,5.8524139688 N,0,2.7071723308,12.5615714131,4.3802163962 N,0,-0.4730890759,7.3440354195,6.49847911 N,0,3.6836544822,4.1688225951,12.060726249 C,0,3.1004476777,11.7649534513,5.4088464097 C,0,1.4668642168,12.1527863635,4.176361935 C,0,-0.0691911715,10.3818415508,5.1289498344 C,0,-0.0388019105,9.1654998076,4.1686562344 C,0,-1.3251780469,8.3021191147,4.3765623233 C,0,-1.3167830517,7.0795764244,3.4589406648 C,0,-1.4480359904,7.8730017612,5.8086272244 C,0,-2.1685459216,7.3407004392,8.0685324744 C,0,-0.8569706303,7.0381338701,7.7869944216 C,0,2.9119443064,4.660502791,11.333479703 C,0,0.1082481315,6.4338350869,8.7067247757 C,0,-0.1941219131,6.2569458571,10.0661348039 C,0,0.7182418447,5.6767819671,10.9292541437 C,0,1.9693352022,5.258360332,10.4483567524 C,0,2.2843439066,5.4344361513,9.0928314158 C,0,1.3625023715,6.0150351428,8.237609024 C,0,0.053223517,9.654162073,2.7321505997 C,0,1.1666034914,9.346416643,1.9486961388 C,0,1.2584948945,9.8350492136,0.6541109059 C,0,0.2753315778,10.6331459164,0.0884230645 C,0,-0.8398542169,10.9473160865,0.8578854998 C,0,-0.9294497852,10.4576299559,2.1507550639 H,0,4.0836365447,11.8232267417,5.8550209919 H,0,0.775933832,12.5319858586,3.4347173957 H,0,1.0012903555,7.993390834,5.289386024 H,0,-2.1909991597,8.9261310084,4.134579259 H,0,-2.7172615724,7.181574475,8.9855696308 H,0,-1.1515961103,6.5866898674,10.4578950211 H,0,0.4756140134,5.5467329807,11.9785636093 H,0,3.2509485007,5.1124557726,8.7200370979 H,0,1.6046646823,6.1454470101,7.1885104602 H,0,1.9586662966,8.7344329422,2.3610824115 H,0,0.3847309289,10.997592478,-0.9263571118 H,0,-1.639412275,11.5681633333,0.4699374672 H,0,-0.9291067547,11.0207221301,4.9136171475 H,0,-0.1450389608,10.0355736326,6.1623418653 H,0,-0.4280277931,6.4730476358,3.6476595533 H,0,-2.2018063345,6.4613443463,3.6262554992 H,0,-1.30683168,7.3850787487,2.4094314231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7449 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7132 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3604 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3454 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9731 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3589 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3506 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4453 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3259 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3592 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3218 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3062 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3788 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1688 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.55 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0927 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5631 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5201 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5286 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0943 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0924 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0925 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3752 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0804 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4638 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4246 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4038 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4031 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3835 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0858 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4041 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0848 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4027 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.385 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0846 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3958 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3961 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0826 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3869 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3908 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3854 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.33 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6243 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.6749 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.4946 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6327 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.7047 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9451 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.0596 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.9418 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.1134 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9432 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7293 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.6534 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.6141 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.1667 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.0077 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.624 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.6191 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.7952 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.4866 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7959 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.4494 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.7788 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5662 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.5349 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.6747 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 110.9392 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.6337 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.8624 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.1668 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1259 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.0248 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.1701 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.8674 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6634 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.5678 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.2779 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2147 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8005 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.217 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.9811 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7261 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5287 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7368 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.082 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6803 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2352 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2269 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.172 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6009 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9935 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.0699 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.9333 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9269 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.4135 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.6589 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1211 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2983 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.5806 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9898 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.6625 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3476 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9076 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.1519 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.9396 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5205 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.4054 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.0388 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9448 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.6337 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.4187 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.6695 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.882 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.4485 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.2111 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.2554 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5334 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2289 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5169 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.254 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2709 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.5956 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.1279 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9147 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0895 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0292 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.5587 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2653 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.7725 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 68.2473 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -52.6889 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -173.086 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5575 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 175.9209 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.6929 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.9137 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -175.5038 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 5.1028 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -90.3424 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 146.8013 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 29.8747 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 83.9856 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -38.8707 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -155.7973 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2701 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.2862 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1234 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6708 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.4822 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.8459 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2171 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.7967 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.4323 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.8941 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.7671 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 176.2342 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.1858 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.7085 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -61.8244 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.7556 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.5898 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 57.8774 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 179.4574 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -58.018 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 64.5648 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -177.4832 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -179.091 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -56.5081 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 61.4439 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.017 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -177.4002 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -59.4482 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -1.9932 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7665 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 116.8435 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9298 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -122.2458 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.9808 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.1132 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.3169 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5978 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.7399 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.4637 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 175.5491 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.8186 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.9777 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.1076 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 132.2572 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.1975 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -104.7107 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 74.8346 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 14.4045 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.0502 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4482 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.8684 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.4893 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.9309 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.2486 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.8992 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.3607 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.4916 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.5477 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.1124 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3068 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.0331 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.6266 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0116 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2295 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8676 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1575 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8576 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1898 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5104 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9983 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0732 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2959 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6292 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9259 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0196 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1491 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9446 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0044 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6397 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.9012 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2659 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -177.8844 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.5071 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.005 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.3966 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -1.2932 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 177.8227 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.1397 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.0237 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9437 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0312 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.557 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.3555 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9605 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0507 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.0482 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.8615 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0288 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.899 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.8797 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.0095 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.1365 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0067 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.7367 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.8665 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 -2.937766 8.032468 6.702990 2 9 0 -2.025751 10.800184 2.879814 3 9 0 2.343455 9.523447 -0.077920 4 8 0 1.114490 8.395783 4.410676 5 7 0 1.137574 11.172850 5.045432 6 7 0 2.196849 10.902027 5.852414 7 7 0 2.707172 12.561571 4.380216 8 7 0 -0.473089 7.344035 6.498479 9 7 0 3.683654 4.168823 12.060726 10 6 0 3.100448 11.764953 5.408846 11 6 0 1.466864 12.152786 4.176362 12 6 0 -0.069191 10.381842 5.128950 13 6 0 -0.038802 9.165500 4.168656 14 6 0 -1.325178 8.302119 4.376562 15 6 0 -1.316783 7.079576 3.458941 16 6 0 -1.448036 7.873002 5.808627 17 6 0 -2.168546 7.340700 8.068532 18 6 0 -0.856971 7.038134 7.786994 19 6 0 2.911944 4.660503 11.333480 20 6 0 0.108248 6.433835 8.706725 21 6 0 -0.194122 6.256946 10.066135 22 6 0 0.718242 5.676782 10.929254 23 6 0 1.969335 5.258360 10.448357 24 6 0 2.284344 5.434436 9.092831 25 6 0 1.362502 6.015035 8.237609 26 6 0 0.053224 9.654162 2.732151 27 6 0 1.166603 9.346417 1.948696 28 6 0 1.258495 9.835049 0.654111 29 6 0 0.275332 10.633146 0.088423 30 6 0 -0.839854 10.947316 0.857885 31 6 0 -0.929450 10.457630 2.150755 32 1 0 4.083637 11.823227 5.855021 33 1 0 0.775934 12.531986 3.434717 34 1 0 1.001290 7.993391 5.289386 35 1 0 -2.190999 8.926131 4.134579 36 1 0 -2.717262 7.181574 8.985570 37 1 0 -1.151596 6.586690 10.457895 38 1 0 0.475614 5.546733 11.978564 39 1 0 3.250949 5.112456 8.720037 40 1 0 1.604665 6.145447 7.188510 41 1 0 1.958666 8.734433 2.361082 42 1 0 0.384731 10.997592 -0.926357 43 1 0 -1.639412 11.568163 0.469937 44 1 0 -0.929107 11.020722 4.913617 45 1 0 -0.145039 10.035574 6.162342 46 1 0 -0.428028 6.473048 3.647660 47 1 0 -2.201806 6.461344 3.626255 48 1 0 -1.306832 7.385079 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807151 0.000000 3 F 8.723249 5.428464 0.000000 4 O 4.669848 4.240966 4.788473 0.000000 5 N 5.405358 3.851676 5.515743 2.848781 0.000000 6 N 5.943241 5.164985 6.090225 3.087291 1.358907 7 N 7.600880 5.268231 5.407169 4.459973 2.198794 8 N 2.567177 5.239319 7.478756 2.825863 4.400614 9 N 9.352877 12.683115 13.334724 9.109944 10.234905 10 C 7.215697 5.796956 5.975115 4.036296 2.082193 11 C 6.539238 3.963449 5.077476 3.780760 1.350551 12 C 4.028136 3.010274 5.802517 2.421042 1.445321 13 C 4.013802 2.877720 4.882283 1.407522 2.486373 14 C 2.843487 2.995227 5.898553 2.441703 3.841046 15 C 3.749593 3.831572 5.646170 2.923916 5.029485 16 C 1.744881 4.180921 7.193804 2.965486 4.261085 17 C 1.713169 6.237886 9.564896 5.027070 5.895332 18 C 2.548230 6.292813 8.847395 4.138767 5.346985 19 C 8.187228 11.555994 12.417385 8.068976 9.224891 20 C 3.981053 7.587611 9.576630 4.828851 6.076417 21 C 4.689435 8.697073 10.954962 6.186381 7.151712 22 C 6.064401 9.928355 11.772682 7.074026 8.062380 23 C 6.767798 10.195850 11.363689 6.857680 8.053857 24 C 6.303296 9.271988 10.041225 5.662218 7.115190 25 C 4.991733 7.942536 9.078505 4.513855 6.069897 26 C 5.229099 2.378510 3.627499 2.351011 2.972121 27 C 6.416824 3.629263 2.350212 2.639652 3.595341 28 C 7.579370 4.083076 1.345401 4.025420 4.592171 29 C 7.800001 3.621429 2.352921 4.938810 5.060304 30 C 6.860235 2.348658 3.610623 4.790835 4.636446 31 C 5.535123 1.360422 4.068366 3.679150 3.628124 32 H 8.024275 6.871906 6.596743 4.759132 3.123733 33 H 6.687214 3.340134 4.883345 4.263249 2.138325 34 H 4.185209 4.779865 5.740249 0.973070 3.191716 35 H 2.820112 2.261375 6.217975 3.359130 4.117864 36 H 2.445978 7.131113 10.641526 6.089850 6.805492 37 H 4.402271 8.714642 11.482305 6.706476 7.454390 38 H 6.757345 10.800131 12.832065 8.111607 8.953195 39 H 7.134083 9.710923 9.883544 5.823683 7.395773 40 H 4.942697 7.308308 8.047218 3.608414 5.485047 41 H 6.581791 4.517964 2.592169 2.242354 3.718307 42 H 8.833906 4.509583 2.594138 5.982130 6.021607 43 H 7.282706 2.558624 4.510460 5.759982 5.366850 44 H 4.020725 2.321125 6.153612 3.364453 2.076460 45 H 3.479088 3.859624 6.737637 2.709919 2.045967 46 H 4.250368 4.676154 5.555718 2.580400 5.147137 47 H 3.532190 4.406098 6.614892 3.918570 5.946748 48 H 4.638287 3.521513 4.907558 3.299894 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495027 6.467131 0.000000 9 N 9.278457 11.418493 7.635384 0.000000 10 C 1.325853 1.359171 5.788090 10.113795 0.000000 11 C 2.215046 1.321751 5.681526 11.437702 2.082793 12 C 2.434940 3.608326 3.356637 10.036682 3.469575 13 C 3.293737 4.372463 2.989049 10.055259 4.260296 14 C 4.619776 5.865390 2.479216 10.060761 5.713405 15 C 5.717119 6.862451 3.165526 10.366657 6.728062 16 C 4.739419 6.425636 1.306225 8.896288 5.999651 17 C 6.053999 8.039515 2.310769 7.761873 7.376330 18 C 5.291322 7.403892 1.378845 6.864037 6.607539 19 C 8.337270 10.526951 6.483597 1.168834 9.252569 20 C 5.698603 7.938654 2.458204 5.400291 6.946228 21 C 6.711852 8.971927 3.740021 4.834853 7.929859 22 C 7.433960 9.708041 4.881677 3.513950 8.556614 23 C 7.281856 9.523845 5.090875 2.593399 8.307336 24 C 6.356297 8.554740 4.240362 3.516852 7.369750 25 C 5.501634 7.716525 2.856608 4.838644 6.639572 26 C 3.986018 4.267622 4.449598 11.414522 4.572277 27 C 4.326701 4.315422 5.234372 11.635986 4.643459 28 C 5.388998 4.839055 6.584844 12.965277 5.452048 29 C 6.081786 5.296429 7.243425 14.026410 6.129370 30 C 5.845420 5.253002 6.703316 13.853294 6.075011 31 C 4.865543 4.756268 5.367070 12.611001 5.344561 32 H 2.099663 2.148221 6.421911 9.862082 1.081262 33 H 3.243613 2.150471 6.153172 12.361447 3.144660 34 H 3.194765 4.960332 2.014290 8.226387 4.318034 35 H 5.109631 6.104822 3.322990 10.952961 6.138573 36 H 6.914254 8.920657 3.353852 7.713948 8.224722 37 H 7.144555 9.355612 4.087899 5.638688 8.389707 38 H 8.316942 10.579352 5.844798 3.492408 9.418981 39 H 6.546260 8.638232 4.876856 3.498268 7.432520 40 H 4.976031 7.090042 2.495960 5.654001 6.081400 41 H 4.116381 4.391372 4.996468 10.858337 4.447087 42 H 7.017453 5.999957 8.319407 15.039260 6.935327 43 H 6.643169 5.930425 7.452978 14.745564 6.848198 44 H 3.266041 3.985130 4.029611 10.922786 4.127522 45 H 2.516195 4.206156 2.732212 9.157980 3.753890 46 H 5.600605 6.887397 2.981245 9.643395 6.599711 47 H 6.635029 7.866340 3.466594 10.537296 7.708424 48 H 6.041426 6.840490 4.173383 11.331229 6.899558 11 12 13 14 15 11 C 0.000000 12 C 2.530442 0.000000 13 C 3.345291 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831024 3.905172 2.547157 1.528630 0.000000 16 C 5.429318 2.942355 2.519126 1.500015 2.483501 17 C 7.177839 4.721967 4.803617 3.907203 4.694893 18 C 6.678065 4.343521 4.276384 3.667141 4.352608 19 C 10.461687 8.950814 8.963068 8.922627 9.259720 20 C 7.421350 5.330920 5.298838 4.929047 5.476033 21 C 8.497602 6.434762 6.577542 6.150874 6.752192 22 C 9.386193 7.510071 7.645257 7.348859 7.868592 23 C 9.333997 7.661706 7.663745 7.548839 7.935196 24 C 8.365176 6.762271 6.600405 6.595108 6.885879 25 C 7.360476 5.548198 5.333428 5.230876 5.580994 26 C 3.213604 2.507818 1.520134 2.536159 3.005600 27 C 3.595603 3.565572 2.532579 3.632364 3.686002 28 C 4.221561 4.699565 3.805694 4.783501 4.700187 29 C 4.521095 5.058533 4.347524 5.136483 5.150056 30 C 4.217392 4.376719 3.844185 4.428735 4.685334 31 C 3.566365 3.100876 2.556321 3.123627 3.643161 32 H 3.126340 4.455418 5.186698 6.621126 7.576803 33 H 1.082226 2.864922 3.540577 4.815965 5.840276 34 H 4.330837 2.622283 1.926569 2.518137 3.091772 35 H 4.877808 2.758611 2.165736 1.094346 2.151861 36 H 8.083832 5.668113 5.857709 4.943325 5.702225 37 H 8.791782 6.631171 6.887895 6.321031 7.018232 38 H 10.271167 8.401922 8.622920 8.284047 8.840038 39 H 8.567041 7.189274 6.925655 7.069700 7.239673 40 H 6.721618 4.999062 4.576158 4.598072 4.828783 41 H 3.901570 3.806212 2.728190 3.877201 3.830458 42 H 5.342586 6.103436 5.430940 6.189533 6.121833 43 H 4.871172 5.057603 4.692043 5.101716 5.402374 44 H 2.750598 1.092699 2.188483 2.799304 4.218887 45 H 3.320382 1.092499 2.177865 2.754379 4.173641 46 H 6.010788 4.195433 2.769880 2.163719 1.092418 47 H 6.793694 4.709186 3.505031 2.172531 1.092461 48 H 5.791931 4.231799 2.805828 2.170462 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375151 0.000000 19 C 7.736509 6.607172 5.695209 0.000000 20 C 3.590570 2.532486 1.463806 4.231461 0.000000 21 C 4.723379 3.010530 2.498821 3.715164 1.403821 22 C 5.978040 4.391571 3.769399 2.451235 2.425873 23 C 6.327864 5.207856 4.270650 1.424566 2.806896 24 C 5.537442 4.950885 3.760972 2.452215 2.425545 25 C 4.153447 3.775484 2.485125 3.717518 1.403074 26 C 3.858889 6.226181 5.763983 10.348516 6.787420 27 C 4.889413 7.252483 6.596116 10.633822 7.434662 28 C 6.143613 8.540494 7.948330 11.981600 8.816797 29 C 6.580967 8.971894 8.571710 13.002903 9.588392 30 C 5.859278 8.171079 7.955787 12.780379 9.103554 31 C 4.508798 6.802257 6.592829 11.518916 7.761989 32 H 6.797487 8.005152 7.144175 9.093458 7.278837 33 H 5.682220 7.555902 7.196604 11.353996 8.088715 34 H 2.506652 4.265855 3.256332 7.161690 3.861081 35 H 2.112703 4.241472 4.322534 9.801009 5.692327 36 H 3.490268 1.080448 2.217620 6.599731 2.936047 37 H 4.833029 2.704029 2.724760 4.581398 2.162676 38 H 6.868775 5.049579 4.644277 2.671562 3.409815 39 H 6.178784 5.895800 4.631825 2.673811 3.409221 40 H 3.769284 4.054650 2.686023 4.592909 2.151140 41 H 4.922728 7.179927 6.343955 9.899978 6.998855 42 H 7.647360 10.039926 9.650991 14.030293 10.663048 43 H 6.495572 8.711491 8.641337 13.654566 9.862064 44 H 3.313378 5.003225 4.911467 9.819404 6.041796 45 H 2.549438 3.871755 3.482957 8.060844 4.417076 46 H 2.769489 4.829735 4.199691 8.573947 5.087560 47 H 2.706232 4.528598 4.410558 9.423098 5.581064 48 H 3.436938 5.724504 5.407488 10.240118 6.524049 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786868 2.425666 1.402741 0.000000 25 C 2.413526 2.788268 2.414168 1.385024 0.000000 26 C 8.086383 9.135333 9.084844 7.952499 6.728115 27 C 8.791428 9.711728 9.465771 8.221411 7.119474 28 C 10.173451 11.097821 10.834142 9.572344 8.491924 29 C 10.905331 11.928342 11.793481 10.589716 9.429640 30 C 10.354149 11.473389 11.499257 10.390707 9.145386 31 C 8.991090 10.130816 10.212030 9.151687 7.876515 32 H 8.186341 8.651734 8.286524 7.384952 6.842250 33 H 9.181113 10.157029 10.174526 9.201346 8.116802 34 H 5.221262 6.103680 5.918824 4.760323 3.568807 35 H 6.804074 8.074005 8.403851 7.536902 6.159278 36 H 2.896341 4.224334 5.272825 5.299062 4.308681 37 H 1.085801 2.132230 3.391867 3.872566 3.402521 38 H 2.147168 1.084819 2.157752 3.407575 3.873063 39 H 3.871737 3.407889 2.156597 1.084883 2.147933 40 H 3.395407 3.872797 3.398015 2.143348 1.084554 41 H 8.374979 9.181582 8.802681 7.504165 6.502623 42 H 11.985144 12.999145 12.838764 11.616427 10.476650 43 H 11.062771 12.233733 12.345263 11.285955 10.009268 44 H 7.055651 8.213364 8.499360 7.681060 6.430964 45 H 5.433234 6.516730 6.757386 5.971611 4.769082 46 H 6.426370 7.414148 7.312475 6.171351 4.948071 47 H 6.748675 7.904177 8.086202 7.145876 5.845346 48 H 7.818946 8.922252 8.937590 7.833861 6.555152 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827903 2.431184 1.386929 0.000000 30 C 2.445957 2.789018 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385399 32 H 5.540884 5.468368 6.243696 7.012356 7.069607 33 H 3.049226 3.536769 3.903602 3.879933 3.429579 34 H 3.193187 3.608077 4.994360 5.877528 5.635041 35 H 2.744699 4.028427 4.983854 5.036672 4.080135 36 H 7.272862 8.323974 9.605247 10.001409 9.152307 37 H 8.399292 9.241028 10.605402 11.222116 10.548575 38 H 10.126477 10.747712 12.134488 12.933953 12.432467 39 H 8.167455 8.253604 9.556774 10.669446 10.611017 40 H 5.880238 6.155791 7.512082 8.503988 8.313268 41 H 2.148093 1.082566 2.148336 3.406421 3.871456 42 H 3.911442 3.406411 2.147755 1.083775 2.164638 43 H 3.412627 3.872546 3.381637 2.164730 1.084089 44 H 2.755223 3.998257 4.933033 4.988325 4.057378 45 H 3.457021 4.466559 5.687770 6.117703 5.426905 46 H 3.345033 3.699402 4.807156 5.519900 5.288811 47 H 4.009821 4.741733 5.673554 6.004698 5.444514 48 H 2.665077 3.190142 3.957828 4.294212 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381025 0.000000 33 H 2.976549 4.159460 0.000000 34 H 4.432971 4.948580 4.908098 0.000000 35 H 2.805807 7.122088 4.721725 3.520553 0.000000 36 H 7.787394 8.808944 8.464117 5.305511 5.181943 37 H 9.167448 8.718683 9.401433 5.772973 6.821852 38 H 11.075962 9.482087 11.039985 7.141958 8.947583 39 H 9.444685 7.344122 9.439795 5.012995 8.073744 40 H 7.098988 6.337245 7.454236 2.717652 5.609435 41 H 3.369697 5.124817 4.119825 3.168702 4.516831 42 H 3.389285 7.768569 4.639652 6.931150 6.044701 43 H 2.135996 7.862409 3.943700 6.555867 4.551284 44 H 2.819660 5.163124 2.716289 3.610037 2.566434 45 H 4.109290 4.601287 3.810538 2.499327 3.086849 46 H 4.285912 7.338391 6.181068 2.655120 3.059865 47 H 4.445930 8.557101 6.764341 3.920841 2.516681 48 H 3.106429 7.786295 5.646218 3.740536 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230009 0.000000 38 H 4.671742 2.457998 0.000000 39 H 6.322285 4.957410 4.302217 0.000000 40 H 4.793957 4.298900 4.957603 2.474448 0.000000 41 H 8.255877 8.935598 10.239962 7.431354 5.489283 42 H 11.064838 12.305184 14.009179 11.657742 9.533238 43 H 9.639498 11.171944 13.159766 11.560966 9.223292 44 H 5.875147 7.102757 9.047169 8.177365 5.946717 45 H 4.767836 5.599976 7.373150 6.504739 4.387205 46 H 5.851144 6.849509 8.430812 6.412105 4.095948 47 H 5.432005 6.913028 8.818511 7.582786 5.222899 48 H 6.728768 8.089455 9.905802 8.109372 5.731762 41 42 43 44 45 41 H 0.000000 42 H 4.290271 0.000000 43 H 4.955061 2.524350 0.000000 44 H 4.481270 5.985984 4.533268 0.000000 45 H 4.535209 7.173269 6.081566 1.773300 0.000000 46 H 3.530645 6.484883 6.125812 4.747112 4.369817 47 H 4.906845 6.927770 6.029779 4.905608 4.841192 48 H 3.533634 5.199916 4.622818 4.430748 4.739116 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771244 1.770572 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372164 0.0717849 0.0647791 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398311304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-8519.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1108. Error on total polarization charges = 0.00582 SCF Done: E(RM06L) = -1795.27973208 A.U. after 1 cycles NFock= 1 Conv=0.57D-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 0.13250347D+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= 2.2280, EpsInf= 2.1319) 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= 2.2280, EpsInf= 2.1319) 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= 6.49D+02 1.41D+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= 1.54D+02 2.13D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.92D+00 1.59D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.29D-02 8.33D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.88D-05 5.27D-04. 122 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 5.83D-08 2.17D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.28D-11 3.62D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.16D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 873 with 147 vectors. Isotropic polarizability for W= 0.000000 333.94 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 -- -88.59688 -24.54733 -24.53274 -18.99418 -14.27975 Alpha occ. eigenvalues -- -14.21752 -14.21270 -14.19387 -14.18172 -10.16126 Alpha occ. eigenvalues -- -10.15683 -10.15537 -10.15201 -10.12671 -10.12654 Alpha occ. eigenvalues -- -10.12006 -10.11679 -10.11437 -10.10836 -10.10597 Alpha occ. eigenvalues -- -10.10432 -10.10414 -10.09733 -10.09705 -10.09582 Alpha occ. eigenvalues -- -10.09193 -10.09024 -10.08783 -10.08713 -10.08194 Alpha occ. eigenvalues -- -10.06989 -7.95106 -5.86250 -5.85836 -5.85446 Alpha occ. eigenvalues -- -1.21759 -1.20682 -1.04244 -1.01643 -0.95577 Alpha occ. eigenvalues -- -0.87311 -0.87077 -0.84895 -0.84712 -0.81243 Alpha occ. eigenvalues -- -0.79818 -0.78933 -0.77288 -0.75016 -0.73949 Alpha occ. eigenvalues -- -0.72908 -0.71056 -0.70492 -0.64555 -0.63572 Alpha occ. eigenvalues -- -0.61871 -0.60259 -0.59947 -0.58626 -0.57575 Alpha occ. eigenvalues -- -0.56520 -0.56029 -0.53442 -0.53040 -0.51368 Alpha occ. eigenvalues -- -0.50539 -0.50386 -0.49469 -0.48168 -0.47031 Alpha occ. eigenvalues -- -0.45912 -0.45121 -0.44409 -0.44091 -0.43281 Alpha occ. eigenvalues -- -0.43081 -0.42253 -0.41963 -0.41426 -0.40848 Alpha occ. eigenvalues -- -0.40797 -0.40525 -0.40092 -0.39609 -0.39314 Alpha occ. eigenvalues -- -0.38345 -0.38063 -0.37757 -0.37072 -0.35863 Alpha occ. eigenvalues -- -0.35535 -0.35290 -0.34668 -0.34196 -0.33737 Alpha occ. eigenvalues -- -0.32960 -0.32757 -0.32629 -0.31769 -0.31501 Alpha occ. eigenvalues -- -0.30542 -0.29831 -0.29001 -0.27486 -0.27063 Alpha occ. eigenvalues -- -0.26504 -0.25995 -0.25728 -0.24927 -0.24436 Alpha occ. eigenvalues -- -0.23546 -0.22550 -0.21970 Alpha virt. eigenvalues -- -0.09386 -0.06717 -0.05145 -0.04718 -0.03042 Alpha virt. eigenvalues -- -0.02160 -0.01946 -0.00170 0.00466 0.02543 Alpha virt. eigenvalues -- 0.05259 0.06130 0.07184 0.07889 0.08526 Alpha virt. eigenvalues -- 0.09483 0.09895 0.10602 0.11098 0.11314 Alpha virt. eigenvalues -- 0.12244 0.12521 0.12648 0.13580 0.14273 Alpha virt. eigenvalues -- 0.14378 0.14617 0.14997 0.15637 0.15880 Alpha virt. eigenvalues -- 0.16541 0.16736 0.17065 0.18144 0.19050 Alpha virt. eigenvalues -- 0.19925 0.20354 0.20660 0.21211 0.21495 Alpha virt. eigenvalues -- 0.22871 0.23522 0.24005 0.24526 0.25305 Alpha virt. eigenvalues -- 0.26353 0.28019 0.28125 0.29191 0.29756 Alpha virt. eigenvalues -- 0.30880 0.31263 0.32116 0.32945 0.34216 Alpha virt. eigenvalues -- 0.35540 0.36435 0.37433 0.37947 0.39128 Alpha virt. eigenvalues -- 0.40422 0.41201 0.42907 0.44859 0.46312 Alpha virt. eigenvalues -- 0.46979 0.47800 0.48745 0.49164 0.49775 Alpha virt. eigenvalues -- 0.50265 0.51170 0.51640 0.51835 0.52273 Alpha virt. eigenvalues -- 0.53180 0.53571 0.53641 0.54241 0.54611 Alpha virt. eigenvalues -- 0.55012 0.55543 0.55957 0.56439 0.56637 Alpha virt. eigenvalues -- 0.56738 0.57307 0.57755 0.58266 0.58386 Alpha virt. eigenvalues -- 0.58914 0.59434 0.59638 0.60033 0.60732 Alpha virt. eigenvalues -- 0.61669 0.61914 0.63070 0.63445 0.63779 Alpha virt. eigenvalues -- 0.64470 0.65033 0.65136 0.65492 0.66957 Alpha virt. eigenvalues -- 0.68332 0.68680 0.69454 0.70126 0.71315 Alpha virt. eigenvalues -- 0.71528 0.71732 0.72485 0.73281 0.74448 Alpha virt. eigenvalues -- 0.74820 0.75252 0.75880 0.76253 0.76740 Alpha virt. eigenvalues -- 0.77420 0.77843 0.78053 0.78507 0.79241 Alpha virt. eigenvalues -- 0.79378 0.79906 0.80122 0.81069 0.81220 Alpha virt. eigenvalues -- 0.81981 0.82874 0.83166 0.83545 0.84064 Alpha virt. eigenvalues -- 0.84465 0.84891 0.85523 0.86226 0.86351 Alpha virt. eigenvalues -- 0.86824 0.87114 0.87643 0.88186 0.89188 Alpha virt. eigenvalues -- 0.90297 0.90884 0.91810 0.92244 0.92619 Alpha virt. eigenvalues -- 0.94047 0.94231 0.94698 0.96429 0.96819 Alpha virt. eigenvalues -- 0.98409 0.98734 1.00209 1.00683 1.00873 Alpha virt. eigenvalues -- 1.03387 1.04012 1.04981 1.07097 1.08738 Alpha virt. eigenvalues -- 1.09178 1.10057 1.10199 1.10855 1.12460 Alpha virt. eigenvalues -- 1.13081 1.13687 1.15359 1.16079 1.16566 Alpha virt. eigenvalues -- 1.17372 1.18805 1.19100 1.19851 1.20156 Alpha virt. eigenvalues -- 1.20832 1.22404 1.23168 1.25356 1.25575 Alpha virt. eigenvalues -- 1.26734 1.26994 1.27784 1.28052 1.29515 Alpha virt. eigenvalues -- 1.29998 1.31196 1.32621 1.32878 1.33112 Alpha virt. eigenvalues -- 1.33443 1.33542 1.34175 1.34587 1.34951 Alpha virt. eigenvalues -- 1.35747 1.37036 1.37928 1.38794 1.39734 Alpha virt. eigenvalues -- 1.41046 1.42239 1.42738 1.43833 1.44739 Alpha virt. eigenvalues -- 1.46086 1.46362 1.47134 1.48254 1.48571 Alpha virt. eigenvalues -- 1.50040 1.51182 1.52223 1.53443 1.54218 Alpha virt. eigenvalues -- 1.54890 1.55819 1.58540 1.60602 1.60858 Alpha virt. eigenvalues -- 1.61881 1.63779 1.65374 1.67363 1.67525 Alpha virt. eigenvalues -- 1.68924 1.72392 1.72655 1.73380 1.73841 Alpha virt. eigenvalues -- 1.75197 1.75527 1.76153 1.77301 1.78091 Alpha virt. eigenvalues -- 1.78365 1.79176 1.79726 1.80648 1.80962 Alpha virt. eigenvalues -- 1.81841 1.82089 1.82808 1.84288 1.84895 Alpha virt. eigenvalues -- 1.85281 1.85966 1.86549 1.88098 1.88157 Alpha virt. eigenvalues -- 1.88857 1.90162 1.90954 1.91243 1.91658 Alpha virt. eigenvalues -- 1.91990 1.92164 1.92345 1.92961 1.93580 Alpha virt. eigenvalues -- 1.94311 1.95829 1.96346 1.96553 1.97334 Alpha virt. eigenvalues -- 1.98012 1.99229 2.01046 2.01192 2.02496 Alpha virt. eigenvalues -- 2.03311 2.04048 2.04861 2.05929 2.06451 Alpha virt. eigenvalues -- 2.07249 2.07433 2.08352 2.08754 2.10450 Alpha virt. eigenvalues -- 2.10699 2.11508 2.13214 2.14336 2.15275 Alpha virt. eigenvalues -- 2.16090 2.17574 2.20237 2.21408 2.22463 Alpha virt. eigenvalues -- 2.22926 2.24184 2.24490 2.25910 2.26445 Alpha virt. eigenvalues -- 2.26760 2.27753 2.28693 2.29480 2.30234 Alpha virt. eigenvalues -- 2.30429 2.31826 2.32909 2.33039 2.33611 Alpha virt. eigenvalues -- 2.35787 2.36008 2.36240 2.36923 2.37320 Alpha virt. eigenvalues -- 2.39390 2.39851 2.40733 2.41315 2.41386 Alpha virt. eigenvalues -- 2.42331 2.44033 2.44843 2.46312 2.46933 Alpha virt. eigenvalues -- 2.47849 2.48816 2.49523 2.50176 2.51095 Alpha virt. eigenvalues -- 2.52191 2.53309 2.53699 2.55184 2.55907 Alpha virt. eigenvalues -- 2.57404 2.58117 2.58403 2.59443 2.60929 Alpha virt. eigenvalues -- 2.61125 2.61610 2.63277 2.64080 2.64775 Alpha virt. eigenvalues -- 2.65428 2.65960 2.66693 2.67024 2.68179 Alpha virt. eigenvalues -- 2.68829 2.70617 2.71245 2.72273 2.73120 Alpha virt. eigenvalues -- 2.74622 2.76354 2.77585 2.78171 2.78655 Alpha virt. eigenvalues -- 2.80153 2.81508 2.82884 2.84407 2.85442 Alpha virt. eigenvalues -- 2.85937 2.86247 2.87298 2.89810 2.91645 Alpha virt. eigenvalues -- 2.92970 2.94331 2.95893 2.96850 2.98440 Alpha virt. eigenvalues -- 2.99702 3.01073 3.06266 3.08000 3.09939 Alpha virt. eigenvalues -- 3.10410 3.10954 3.12251 3.13127 3.16850 Alpha virt. eigenvalues -- 3.18176 3.22268 3.22585 3.24498 3.26580 Alpha virt. eigenvalues -- 3.30536 3.30767 3.31065 3.34156 3.38400 Alpha virt. eigenvalues -- 3.40685 3.42465 3.43707 3.46121 3.49453 Alpha virt. eigenvalues -- 3.49856 3.51113 3.51462 3.52012 3.54039 Alpha virt. eigenvalues -- 3.57066 3.58589 3.66224 3.81012 3.85994 Alpha virt. eigenvalues -- 3.86667 4.01835 4.12169 4.14227 4.14583 Alpha virt. eigenvalues -- 4.17124 4.18519 4.20934 4.22649 4.23011 Alpha virt. eigenvalues -- 4.26776 4.29918 4.33226 4.34649 4.39003 Alpha virt. eigenvalues -- 4.41353 4.46524 4.48266 4.50813 4.51962 Alpha virt. eigenvalues -- 4.53435 4.55346 4.61004 4.72389 4.73117 Alpha virt. eigenvalues -- 4.76634 4.84064 4.94680 5.00028 5.34799 Alpha virt. eigenvalues -- 5.79091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.342375 -0.000066 0.000000 -0.000374 -0.000024 -0.000002 2 F -0.000066 9.157510 0.000000 0.000018 -0.000121 -0.000001 3 F 0.000000 0.000000 9.139398 0.000000 -0.000000 -0.000000 4 O -0.000374 0.000018 0.000000 8.271085 -0.001947 0.002809 5 N -0.000024 -0.000121 -0.000000 -0.001947 6.751612 0.272122 6 N -0.000002 -0.000001 -0.000000 0.002809 0.272122 6.823696 7 N -0.000000 -0.000000 0.000000 -0.000043 -0.082918 -0.066860 8 N -0.077995 -0.000000 0.000000 -0.012741 -0.000002 -0.000021 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000272 -0.118690 0.456772 11 C -0.000000 0.000003 -0.000001 0.000579 0.364349 -0.105870 12 C 0.000823 -0.005028 0.000000 -0.056253 0.240385 -0.050067 13 C 0.001661 0.001038 -0.000034 0.220257 -0.053936 -0.001721 14 C -0.060279 -0.006948 0.000000 -0.047809 0.003637 -0.000002 15 C 0.001232 -0.000068 -0.000000 -0.004528 -0.000087 0.000000 16 C 0.290801 0.000245 -0.000000 -0.007777 0.000028 -0.000034 17 C 0.305185 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086395 0.000000 -0.000000 0.000393 0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002405 -0.000000 -0.000000 0.000071 -0.000000 -0.000002 21 C 0.000262 -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 0.000043 -0.000000 -0.000000 -0.000081 -0.000000 0.000003 26 C -0.000241 -0.055697 0.003249 -0.050558 -0.002863 -0.000005 27 C 0.000003 0.003011 -0.033208 -0.007297 0.000350 0.000061 28 C 0.000000 -0.000079 0.257821 0.000552 -0.000025 0.000001 29 C 0.000000 0.002989 -0.038913 -0.000007 0.000019 0.000000 30 C -0.000001 -0.040455 0.003169 -0.000067 0.000003 0.000001 31 C -0.000013 0.250877 0.000140 0.002241 -0.000886 -0.000013 32 H -0.000000 -0.000000 -0.000000 0.000002 0.005066 -0.047744 33 H -0.000000 0.000092 -0.000000 0.000017 -0.046154 0.002931 34 H 0.000793 0.000002 0.000000 0.281927 -0.000552 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0.000000 0.000000 -0.000000 4 O 0.000000 0.003321 -0.002542 0.010974 0.000176 0.000046 5 N -0.000000 -0.033919 -0.032583 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002837 0.003970 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000094 -0.000197 0.000000 0.000000 -0.000000 8 N 0.000000 0.000172 0.001637 0.003645 -0.000066 0.000060 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000216 -0.000122 0.000000 -0.000000 -0.000000 11 C -0.000005 -0.001466 0.003880 -0.000000 0.000000 0.000001 12 C 0.000006 0.372570 0.379898 0.000378 -0.000057 0.000046 13 C -0.000126 -0.035199 -0.035129 -0.006741 0.004500 -0.007766 14 C 0.000000 0.001387 -0.008263 -0.034600 -0.031292 -0.031151 15 C 0.000001 -0.000141 -0.000010 0.389768 0.388186 0.385438 16 C -0.000000 0.000586 0.003891 -0.008656 -0.004072 0.005636 17 C 0.000000 0.000001 -0.000060 -0.000001 -0.000061 0.000001 18 C -0.000000 -0.000015 0.000578 0.000019 -0.000019 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000033 -0.000005 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 -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 -0.000002 -0.000002 0.000000 0.000000 26 C 0.003643 -0.006963 0.005451 -0.001321 -0.000017 0.007404 27 C 0.000345 -0.000061 -0.000062 0.000344 0.000019 -0.000070 28 C 0.001716 0.000002 0.000001 -0.000004 0.000001 -0.000065 29 C -0.023000 -0.000008 -0.000000 -0.000000 -0.000000 -0.000022 30 C 0.367740 0.000166 -0.000001 0.000003 0.000000 -0.000081 31 C -0.030110 -0.000616 0.000036 0.000034 0.000053 0.000589 32 H 0.000000 0.000006 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000013 0.000426 -0.000124 -0.000000 0.000000 0.000000 34 H -0.000000 0.000111 0.002272 -0.000216 -0.000049 -0.000018 35 H 0.000003 0.000046 0.000302 0.004852 -0.003409 -0.003781 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 -0.000021 -0.000016 0.000023 0.000002 -0.000017 42 H -0.004219 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.505502 0.000002 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.545559 -0.022904 -0.000014 -0.000002 -0.000003 45 H -0.000000 -0.022904 0.538979 -0.000003 -0.000002 -0.000002 46 H 0.000000 -0.000014 -0.000003 0.544865 -0.027169 -0.026468 47 H 0.000000 -0.000002 -0.000002 -0.027169 0.557751 -0.026790 48 H -0.000001 -0.000003 -0.000002 -0.026468 -0.026790 0.556677 Mulliken charges: 1 1 S 0.315343 2 F -0.333185 3 F -0.329886 4 O -0.617757 5 N -0.262773 6 N -0.294835 7 N -0.507696 8 N -0.540233 9 N -0.504068 10 C 0.192967 11 C 0.262341 12 C -0.104254 13 C 0.314102 14 C -0.145283 15 C -0.369750 16 C 0.072952 17 C -0.414347 18 C 0.310594 19 C 0.266218 20 C 0.071991 21 C -0.158178 22 C -0.135069 23 C 0.064595 24 C -0.131038 25 C -0.143552 26 C -0.049624 27 C -0.210931 28 C 0.424481 29 C -0.211347 30 C -0.204601 31 C 0.363574 32 H 0.162462 33 H 0.169773 34 H 0.361994 35 H 0.143771 36 H 0.199962 37 H 0.144770 38 H 0.178123 39 H 0.180043 40 H 0.161714 41 H 0.193175 42 H 0.177881 43 H 0.178661 44 H 0.162399 45 H 0.162825 46 H 0.150171 47 H 0.141033 48 H 0.140492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315343 2 F -0.333185 3 F -0.329886 4 O -0.255763 5 N -0.262773 6 N -0.294835 7 N -0.507696 8 N -0.540233 9 N -0.504068 10 C 0.355428 11 C 0.432114 12 C 0.220970 13 C 0.314102 14 C -0.001512 15 C 0.061947 16 C 0.072952 17 C -0.214385 18 C 0.310594 19 C 0.266218 20 C 0.071991 21 C -0.013408 22 C 0.043054 23 C 0.064595 24 C 0.049005 25 C 0.018162 26 C -0.049624 27 C -0.017756 28 C 0.424481 29 C -0.033467 30 C -0.025940 31 C 0.363574 APT charges: 1 1 S -0.165939 2 F -0.583488 3 F -0.616269 4 O -0.800748 5 N -0.275748 6 N -0.277276 7 N -0.557542 8 N -0.649851 9 N -0.518209 10 C 0.273484 11 C 0.352251 12 C 0.272956 13 C 0.592672 14 C -0.001397 15 C 0.006733 16 C 0.443703 17 C -0.067631 18 C 0.176526 19 C 0.416158 20 C 0.301953 21 C -0.168013 22 C 0.076765 23 C -0.125362 24 C 0.099493 25 C -0.174459 26 C -0.016841 27 C -0.145970 28 C 0.664003 29 C -0.087410 30 C -0.024269 31 C 0.462374 32 H 0.045030 33 H 0.073342 34 H 0.463725 35 H 0.007257 36 H 0.101495 37 H 0.036590 38 H 0.040926 39 H 0.043290 40 H 0.068657 41 H 0.121625 42 H 0.060099 43 H 0.059367 44 H 0.013077 45 H -0.006077 46 H 0.024354 47 H -0.017535 48 H -0.017871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.165939 2 F -0.583488 3 F -0.616269 4 O -0.337023 5 N -0.275748 6 N -0.277276 7 N -0.557542 8 N -0.649851 9 N -0.518209 10 C 0.318514 11 C 0.425593 12 C 0.279956 13 C 0.592672 14 C 0.005860 15 C -0.004319 16 C 0.443703 17 C 0.033864 18 C 0.176526 19 C 0.416158 20 C 0.301953 21 C -0.131424 22 C 0.117691 23 C -0.125362 24 C 0.142783 25 C -0.105802 26 C -0.016841 27 C -0.024345 28 C 0.664003 29 C -0.027310 30 C 0.035099 31 C 0.462374 Electronic spatial extent (au): = 100042.0802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3844 Y= 0.6909 Z= -2.8284 Tot= 9.8257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.5771 YY= -192.3015 ZZ= -228.3892 XY= -75.8073 XZ= -72.8127 YZ= -4.3350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1788 YY= 13.4544 ZZ= -22.6333 XY= -75.8073 XZ= -72.8127 YZ= -4.3350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.8392 YYY= -5013.5779 ZZZ= -3844.3267 XYY= -801.8929 XXY= -1640.3498 XXZ= -1176.1383 XZZ= -847.7707 YZZ= -1542.4673 YYZ= -1152.7659 XYZ= -436.7076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3935.1845 YYYY= -91994.0621 ZZZZ= -58234.1318 XXXY= -1952.7639 XXXZ= -2500.8206 YYYX= -9630.8105 YYYZ= -26173.8410 ZZZX= -10888.9529 ZZZY= -23726.0200 XXYY= -15739.3900 XXZZ= -10496.3910 YYZZ= -21431.0055 XXYZ= -8188.3200 YYXZ= -3893.0537 ZZXY= -4433.4970 N-N= 3.123739831130D+03 E-N=-1.044976954318D+04 KE= 1.783685604850D+03 Exact polarizability: 361.984 -61.668 235.924 43.918-102.650 403.899 Approx polarizability: 640.045-137.535 354.128 49.422-144.854 593.993 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 --- -4.1120 0.0005 0.0009 0.0016 3.0273 4.1163 Low frequencies --- 11.7762 21.9262 26.8593 Diagonal vibrational polarizability: 80.1973853 86.7563645 101.1558851 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.6278 21.8722 26.8522 Red. masses -- 8.2911 6.1870 5.5244 Frc consts -- 0.0007 0.0017 0.0023 IR Inten -- 0.2993 0.4366 0.1822 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.06 0.02 0.10 0.03 0.03 0.02 -0.01 2 9 -0.01 0.05 0.03 -0.07 -0.09 -0.10 -0.03 -0.05 0.05 3 9 -0.06 0.05 -0.03 0.06 0.02 0.03 0.02 0.20 0.00 4 8 -0.04 -0.05 -0.05 -0.02 0.05 0.02 0.01 -0.07 -0.06 5 7 0.07 -0.10 0.05 -0.06 -0.01 0.05 0.01 -0.07 -0.02 6 7 0.02 -0.17 0.10 -0.17 0.02 0.20 0.06 -0.10 -0.09 7 7 0.19 -0.21 0.12 0.08 -0.11 0.15 -0.04 -0.03 -0.04 8 7 -0.02 0.02 -0.03 -0.01 -0.01 -0.03 0.00 -0.07 -0.03 9 7 0.08 0.25 0.03 0.05 -0.03 -0.09 -0.05 0.05 0.09 10 6 0.09 -0.23 0.14 -0.08 -0.05 0.26 0.03 -0.07 -0.11 11 6 0.17 -0.13 0.07 0.09 -0.08 0.02 -0.05 -0.03 0.01 12 6 0.02 -0.03 0.00 -0.09 0.03 -0.04 0.02 -0.09 0.01 13 6 -0.03 -0.01 -0.02 -0.04 0.01 -0.02 0.01 -0.06 -0.02 14 6 -0.04 0.01 -0.02 -0.02 -0.02 -0.02 0.01 -0.07 -0.03 15 6 -0.08 0.03 -0.05 0.02 -0.03 -0.00 0.03 -0.07 -0.03 16 6 -0.04 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.06 -0.03 17 6 -0.05 -0.10 -0.06 0.04 0.11 0.03 0.03 0.05 -0.00 18 6 -0.03 -0.03 -0.04 0.02 0.05 -0.00 0.01 -0.01 -0.01 19 6 0.06 0.19 0.01 0.04 -0.01 -0.07 -0.03 0.04 0.07 20 6 -0.01 0.02 -0.03 0.02 0.03 -0.02 0.00 -0.00 0.01 21 6 -0.03 -0.02 -0.04 0.08 0.14 0.01 0.05 0.18 0.04 22 6 -0.01 0.03 -0.02 0.09 0.12 -0.01 0.04 0.19 0.06 23 6 0.03 0.13 -0.00 0.03 0.00 -0.06 -0.02 0.02 0.04 24 6 0.05 0.17 0.01 -0.03 -0.10 -0.08 -0.07 -0.16 0.01 25 6 0.03 0.12 -0.00 -0.03 -0.08 -0.07 -0.06 -0.17 -0.01 26 6 -0.03 0.02 -0.01 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 27 6 -0.04 0.02 -0.03 0.01 0.01 0.01 0.00 0.05 -0.02 28 6 -0.04 0.05 -0.02 0.03 -0.01 0.00 0.00 0.13 0.01 29 6 -0.03 0.09 0.01 0.01 -0.05 -0.04 -0.01 0.14 0.05 30 6 -0.02 0.09 0.03 -0.02 -0.08 -0.07 -0.02 0.07 0.06 31 6 -0.02 0.05 0.02 -0.03 -0.06 -0.07 -0.02 0.00 0.03 32 1 0.08 -0.30 0.18 -0.14 -0.05 0.38 0.05 -0.09 -0.16 33 1 0.23 -0.08 0.04 0.20 -0.11 -0.10 -0.10 0.00 0.07 34 1 -0.03 -0.03 -0.05 -0.03 0.04 0.01 0.03 -0.08 -0.06 35 1 -0.03 0.04 0.00 -0.03 -0.04 -0.04 0.01 -0.08 -0.04 36 1 -0.06 -0.15 -0.07 0.06 0.16 0.05 0.03 0.09 0.01 37 1 -0.06 -0.10 -0.05 0.13 0.23 0.04 0.10 0.32 0.05 38 1 -0.02 -0.00 -0.03 0.14 0.20 0.01 0.08 0.33 0.09 39 1 0.08 0.25 0.03 -0.07 -0.19 -0.12 -0.12 -0.29 -0.00 40 1 0.05 0.15 0.00 -0.08 -0.16 -0.09 -0.10 -0.30 -0.04 41 1 -0.05 -0.01 -0.05 0.02 0.05 0.04 0.02 0.05 -0.04 42 1 -0.03 0.11 0.02 0.03 -0.07 -0.04 -0.01 0.20 0.07 43 1 -0.01 0.11 0.05 -0.03 -0.12 -0.11 -0.03 0.08 0.09 44 1 0.06 0.02 -0.01 -0.05 0.05 -0.12 0.01 -0.09 0.05 45 1 -0.03 -0.04 -0.00 -0.18 0.06 -0.04 0.06 -0.11 0.00 46 1 -0.10 0.01 -0.08 0.04 -0.00 0.02 0.02 -0.08 -0.01 47 1 -0.10 0.05 -0.06 0.04 -0.05 -0.00 0.02 -0.07 -0.05 48 1 -0.09 0.06 -0.05 0.03 -0.05 -0.01 0.06 -0.07 -0.03 4 5 6 A A A Frequencies -- 32.3438 33.0799 46.7744 Red. masses -- 8.6250 7.0909 6.3950 Frc consts -- 0.0053 0.0046 0.0082 IR Inten -- 1.2051 0.8730 0.2277 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.02 0.08 0.04 0.03 0.02 0.06 0.22 0.03 2 9 -0.03 -0.07 -0.09 -0.13 -0.16 -0.06 0.03 -0.01 0.04 3 9 0.23 0.10 0.22 0.03 0.23 0.01 -0.01 -0.00 -0.03 4 8 -0.10 -0.07 0.06 0.02 0.04 -0.03 0.01 -0.08 -0.04 5 7 -0.03 -0.02 -0.05 0.01 0.00 -0.06 -0.03 -0.08 0.04 6 7 0.02 -0.05 -0.11 -0.03 0.01 -0.00 0.00 -0.11 -0.02 7 7 -0.03 -0.05 -0.14 0.11 -0.13 -0.11 -0.11 0.05 0.12 8 7 -0.09 0.01 0.03 0.05 0.04 0.04 -0.04 -0.12 -0.06 9 7 0.15 0.07 -0.15 -0.11 -0.15 0.07 0.05 0.09 -0.03 10 6 0.01 -0.07 -0.16 0.03 -0.07 -0.03 -0.05 -0.03 0.04 11 6 -0.05 -0.02 -0.06 0.10 -0.08 -0.12 -0.10 0.02 0.12 12 6 -0.03 0.00 -0.00 -0.01 0.04 -0.06 -0.01 -0.11 0.02 13 6 -0.07 -0.03 0.03 -0.01 0.01 -0.03 0.01 -0.08 -0.03 14 6 -0.10 0.03 0.05 0.02 -0.02 0.01 0.01 -0.09 -0.05 15 6 -0.18 0.04 0.04 0.05 -0.04 0.05 0.06 -0.11 -0.02 16 6 -0.09 0.03 0.05 0.05 0.02 0.03 -0.01 -0.04 -0.04 17 6 -0.06 -0.00 0.06 0.04 0.05 0.03 0.04 0.21 0.03 18 6 -0.07 -0.00 0.03 0.05 0.05 0.04 -0.01 0.02 -0.01 19 6 0.10 0.05 -0.12 -0.07 -0.10 0.06 0.02 0.05 -0.02 20 6 -0.04 -0.01 -0.00 0.03 0.04 0.05 -0.03 -0.01 -0.02 21 6 0.00 -0.05 -0.00 -0.05 -0.11 0.01 -0.07 -0.14 -0.05 22 6 0.05 -0.04 -0.04 -0.08 -0.15 0.02 -0.06 -0.13 -0.05 23 6 0.05 0.02 -0.08 -0.03 -0.04 0.06 0.00 0.02 -0.02 24 6 0.01 0.06 -0.08 0.06 0.12 0.10 0.04 0.13 -0.00 25 6 -0.03 0.04 -0.04 0.09 0.15 0.09 0.03 0.11 0.00 26 6 -0.01 -0.04 0.03 -0.04 -0.00 -0.04 0.01 -0.04 -0.01 27 6 0.06 0.00 0.11 0.00 0.10 -0.02 0.00 -0.04 -0.03 28 6 0.16 0.04 0.13 -0.01 0.12 -0.01 -0.00 -0.00 -0.01 29 6 0.19 0.04 0.08 -0.07 0.05 -0.02 0.01 0.03 0.02 30 6 0.12 -0.01 -0.00 -0.11 -0.05 -0.04 0.02 0.03 0.03 31 6 0.03 -0.05 -0.02 -0.09 -0.07 -0.04 0.02 -0.01 0.02 32 1 0.04 -0.10 -0.22 0.02 -0.08 0.00 -0.04 -0.03 0.01 33 1 -0.09 -0.00 -0.02 0.14 -0.11 -0.18 -0.14 0.05 0.17 34 1 -0.13 -0.06 0.06 0.05 0.06 -0.02 0.00 -0.12 -0.06 35 1 -0.08 0.07 0.07 0.00 -0.05 0.01 0.01 -0.11 -0.09 36 1 -0.05 -0.01 0.06 0.04 0.06 0.03 0.07 0.37 0.08 37 1 -0.00 -0.10 0.03 -0.09 -0.20 -0.02 -0.12 -0.26 -0.06 38 1 0.08 -0.07 -0.03 -0.15 -0.27 -0.01 -0.09 -0.23 -0.07 39 1 0.01 0.10 -0.11 0.10 0.20 0.13 0.08 0.24 0.02 40 1 -0.07 0.07 -0.05 0.15 0.27 0.12 0.06 0.20 0.02 41 1 0.05 0.02 0.16 0.04 0.16 -0.01 -0.01 -0.06 -0.05 42 1 0.26 0.07 0.10 -0.07 0.08 -0.01 0.01 0.06 0.02 43 1 0.14 -0.01 -0.05 -0.15 -0.11 -0.04 0.03 0.05 0.06 44 1 -0.03 0.01 -0.02 0.01 0.05 -0.11 -0.02 -0.13 0.05 45 1 -0.03 0.04 0.01 -0.04 0.07 -0.05 0.01 -0.16 0.01 46 1 -0.20 0.00 0.01 0.06 -0.02 0.06 0.05 -0.11 0.04 47 1 -0.20 0.07 0.06 0.06 -0.06 0.07 0.05 -0.11 -0.06 48 1 -0.19 0.04 0.04 0.03 -0.07 0.04 0.12 -0.14 -0.03 7 8 9 A A A Frequencies -- 60.7839 68.5173 77.7093 Red. masses -- 8.6628 5.2654 5.5421 Frc consts -- 0.0189 0.0146 0.0197 IR Inten -- 2.6999 0.1473 0.5295 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.11 0.04 0.01 0.02 0.01 -0.05 -0.00 -0.08 2 9 -0.01 0.00 0.02 -0.06 -0.08 -0.06 0.01 -0.04 0.10 3 9 -0.02 0.02 -0.00 0.02 0.04 0.01 -0.03 0.02 0.01 4 8 0.02 0.05 0.03 0.01 0.05 0.01 0.09 0.07 0.08 5 7 0.02 0.05 -0.03 0.04 0.03 0.04 0.01 0.03 0.05 6 7 -0.03 0.18 0.08 0.11 -0.15 -0.11 0.04 0.02 0.01 7 7 0.08 -0.07 -0.15 0.03 0.10 0.14 0.04 -0.08 -0.10 8 7 -0.02 -0.12 -0.03 0.01 0.02 0.00 -0.04 0.02 0.04 9 7 0.11 0.34 0.15 0.02 0.09 0.04 0.10 0.01 -0.21 10 6 0.00 0.10 0.01 0.10 -0.11 -0.04 0.05 -0.04 -0.07 11 6 0.09 -0.09 -0.17 -0.01 0.18 0.19 0.01 -0.03 -0.02 12 6 0.02 0.06 -0.00 0.02 0.06 0.01 0.02 0.01 0.07 13 6 0.01 0.04 0.02 0.01 0.06 0.01 0.06 0.02 0.06 14 6 0.02 0.04 0.02 0.01 0.07 0.02 0.09 -0.05 -0.01 15 6 0.01 0.05 0.01 -0.02 0.09 -0.00 0.28 -0.09 0.05 16 6 0.02 0.01 0.01 0.02 0.04 0.01 -0.01 -0.00 -0.01 17 6 -0.00 -0.04 -0.01 -0.01 -0.03 -0.01 -0.10 0.03 -0.03 18 6 -0.04 -0.15 -0.04 -0.01 -0.03 -0.01 -0.09 0.04 0.02 19 6 0.04 0.12 0.07 0.00 0.03 0.02 0.02 0.02 -0.11 20 6 -0.07 -0.22 -0.05 -0.02 -0.05 -0.02 -0.09 0.04 0.02 21 6 -0.08 -0.21 -0.05 -0.02 -0.04 -0.02 -0.06 0.02 0.03 22 6 -0.06 -0.14 -0.02 -0.02 -0.03 -0.01 -0.03 0.02 -0.00 23 6 -0.03 -0.08 0.01 -0.01 -0.03 -0.00 -0.04 0.03 -0.05 24 6 -0.05 -0.16 -0.01 -0.02 -0.06 -0.01 -0.08 0.04 -0.06 25 6 -0.07 -0.23 -0.04 -0.02 -0.07 -0.01 -0.11 0.04 -0.02 26 6 -0.00 0.02 0.01 0.01 0.05 0.00 0.04 0.02 0.07 27 6 -0.00 0.03 0.01 0.04 0.09 0.03 0.04 0.04 0.05 28 6 -0.02 0.02 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.03 29 6 -0.03 0.00 0.00 -0.09 -0.15 -0.08 -0.08 -0.07 0.03 30 6 -0.03 -0.00 0.01 -0.10 -0.17 -0.09 -0.07 -0.08 0.05 31 6 -0.01 0.01 0.01 -0.05 -0.06 -0.05 -0.00 -0.03 0.07 32 1 -0.03 0.17 0.07 0.15 -0.23 -0.13 0.07 -0.06 -0.12 33 1 0.15 -0.21 -0.29 -0.07 0.34 0.33 -0.00 -0.04 -0.01 34 1 -0.01 -0.00 0.00 0.02 0.07 0.02 0.08 0.07 0.08 35 1 0.02 0.04 0.04 0.01 0.08 0.05 0.07 -0.12 -0.12 36 1 -0.01 -0.02 -0.00 -0.01 -0.06 -0.02 -0.14 0.04 -0.05 37 1 -0.09 -0.23 -0.06 -0.02 -0.03 -0.02 -0.05 0.02 0.05 38 1 -0.06 -0.10 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 39 1 -0.03 -0.14 0.01 -0.02 -0.06 -0.00 -0.09 0.04 -0.09 40 1 -0.07 -0.26 -0.04 -0.02 -0.08 -0.02 -0.14 0.05 -0.03 41 1 0.00 0.04 0.01 0.09 0.17 0.06 0.07 0.08 0.05 42 1 -0.04 -0.00 0.00 -0.13 -0.23 -0.11 -0.13 -0.11 0.01 43 1 -0.04 -0.01 0.01 -0.16 -0.28 -0.14 -0.10 -0.13 0.05 44 1 0.01 0.05 0.00 0.05 0.09 -0.03 0.00 -0.00 0.08 45 1 0.04 0.08 0.01 -0.04 0.07 0.01 0.04 0.00 0.07 46 1 0.02 0.05 -0.01 -0.02 0.08 -0.04 0.29 -0.03 0.20 47 1 0.02 0.04 0.01 -0.02 0.09 0.02 0.29 -0.14 -0.03 48 1 -0.01 0.06 0.01 -0.05 0.10 0.00 0.39 -0.15 0.04 10 11 12 A A A Frequencies -- 84.7018 107.0685 138.2099 Red. masses -- 6.3606 5.3584 6.0303 Frc consts -- 0.0269 0.0362 0.0679 IR Inten -- 0.1856 0.1749 4.1355 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 -0.01 -0.02 -0.03 0.02 0.06 0.01 -0.05 2 9 0.00 -0.13 0.04 -0.02 0.00 -0.09 0.02 0.05 -0.02 3 9 0.01 0.11 -0.06 -0.02 -0.03 -0.08 0.01 0.02 -0.03 4 8 0.02 -0.17 -0.07 0.01 0.05 -0.04 0.01 0.01 -0.03 5 7 0.16 -0.07 -0.07 -0.01 0.02 -0.08 -0.05 0.01 0.04 6 7 0.11 0.10 0.05 -0.04 -0.07 -0.08 -0.04 0.00 0.02 7 7 0.01 0.18 0.10 0.02 0.06 0.09 -0.02 -0.05 -0.03 8 7 -0.03 0.05 0.05 0.03 0.09 0.10 0.04 -0.10 0.00 9 7 0.06 0.00 -0.10 0.15 0.07 -0.07 0.26 -0.08 -0.24 10 6 0.03 0.25 0.15 -0.01 -0.05 0.03 -0.03 -0.03 -0.02 11 6 0.10 -0.01 -0.03 0.02 0.09 0.02 -0.04 -0.02 0.00 12 6 0.17 -0.09 -0.03 -0.04 0.05 -0.12 -0.03 -0.01 0.01 13 6 0.06 -0.09 -0.03 -0.02 0.00 -0.06 0.01 0.01 -0.01 14 6 -0.00 0.02 0.03 0.02 -0.03 0.03 0.01 0.01 -0.02 15 6 -0.14 0.01 0.04 0.09 -0.13 0.16 -0.12 0.14 -0.18 16 6 -0.02 0.04 0.03 0.03 0.06 0.07 0.07 -0.08 -0.03 17 6 -0.07 -0.01 0.00 -0.04 -0.03 0.03 0.01 0.03 -0.02 18 6 -0.05 0.02 0.03 -0.02 0.03 0.08 0.00 -0.04 0.02 19 6 0.01 0.01 -0.05 0.03 -0.01 0.00 0.02 -0.02 0.06 20 6 -0.05 0.02 0.03 -0.04 -0.02 0.08 -0.04 -0.02 0.09 21 6 -0.03 0.02 0.03 -0.04 -0.05 0.08 -0.07 0.01 0.10 22 6 -0.02 0.01 0.02 -0.03 -0.07 0.06 -0.09 0.03 0.14 23 6 -0.03 0.01 -0.01 -0.04 -0.07 0.04 -0.08 0.02 0.18 24 6 -0.05 0.01 -0.02 -0.07 -0.08 0.03 -0.05 0.00 0.18 25 6 -0.06 0.02 0.01 -0.07 -0.05 0.05 -0.03 -0.02 0.14 26 6 0.03 -0.08 -0.03 -0.04 -0.04 -0.08 0.02 0.03 -0.01 27 6 0.03 -0.02 -0.05 -0.05 -0.06 -0.09 0.02 0.04 -0.02 28 6 -0.01 0.03 -0.04 0.00 0.02 -0.06 0.01 0.01 -0.03 29 6 -0.05 -0.01 -0.01 0.09 0.15 -0.01 -0.01 -0.02 -0.05 30 6 -0.05 -0.07 0.01 0.08 0.15 -0.02 -0.00 -0.01 -0.04 31 6 -0.01 -0.10 0.01 0.01 0.03 -0.07 0.02 0.02 -0.02 32 1 -0.03 0.40 0.25 -0.02 -0.10 0.05 -0.02 -0.04 -0.04 33 1 0.11 -0.12 -0.10 0.04 0.17 0.04 -0.04 -0.02 0.01 34 1 0.02 -0.15 -0.06 0.06 0.13 -0.00 0.02 -0.00 -0.03 35 1 0.04 0.08 0.04 -0.01 -0.09 -0.03 0.02 0.07 0.11 36 1 -0.08 -0.04 -0.01 -0.07 -0.08 0.01 -0.00 0.08 -0.01 37 1 -0.03 0.02 0.05 -0.02 -0.03 0.09 -0.08 0.01 0.07 38 1 0.00 0.01 0.02 -0.02 -0.07 0.06 -0.12 0.05 0.14 39 1 -0.06 0.01 -0.03 -0.08 -0.10 0.02 -0.04 -0.00 0.21 40 1 -0.08 0.02 0.00 -0.08 -0.05 0.05 0.01 -0.04 0.15 41 1 0.06 0.00 -0.07 -0.08 -0.12 -0.11 0.03 0.05 -0.01 42 1 -0.08 0.01 -0.00 0.14 0.23 0.02 -0.03 -0.05 -0.06 43 1 -0.09 -0.10 0.04 0.13 0.23 0.01 -0.01 -0.03 -0.05 44 1 0.16 -0.08 0.03 -0.00 0.07 -0.20 -0.04 -0.03 0.02 45 1 0.23 -0.09 -0.02 -0.11 0.10 -0.11 -0.03 -0.04 0.01 46 1 -0.20 -0.08 0.02 0.10 -0.08 0.27 -0.08 0.12 -0.41 47 1 -0.21 0.10 0.06 0.10 -0.14 0.20 -0.08 0.10 -0.11 48 1 -0.14 -0.01 0.03 0.13 -0.24 0.13 -0.31 0.28 -0.13 13 14 15 A A A Frequencies -- 150.2228 158.0549 176.5442 Red. masses -- 8.6259 7.5791 7.6204 Frc consts -- 0.1147 0.1116 0.1399 IR Inten -- 6.5963 0.9915 1.5485 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.00 -0.02 0.06 0.08 0.01 -0.05 -0.03 2 9 0.17 0.30 0.06 0.07 0.25 -0.02 -0.15 0.13 -0.07 3 9 0.11 0.18 0.03 0.08 0.12 0.05 0.03 -0.09 0.26 4 8 -0.01 -0.06 -0.09 -0.03 0.01 -0.04 -0.09 -0.02 -0.06 5 7 -0.06 -0.05 0.05 0.04 -0.02 -0.06 0.14 -0.09 -0.10 6 7 -0.05 -0.02 0.05 0.01 -0.01 -0.03 0.13 -0.00 -0.05 7 7 -0.09 -0.08 -0.03 0.03 0.04 0.03 0.04 0.11 0.05 8 7 0.06 0.19 0.06 -0.09 -0.17 -0.03 0.01 -0.04 -0.06 9 7 0.06 0.15 0.06 -0.04 -0.19 -0.04 0.09 0.06 -0.04 10 6 -0.07 -0.03 0.00 0.01 0.02 0.02 0.07 0.11 0.04 11 6 -0.08 -0.10 0.00 0.05 0.02 -0.02 0.10 -0.01 -0.04 12 6 -0.02 -0.10 0.04 0.01 0.02 -0.04 0.07 0.00 0.01 13 6 -0.00 -0.03 -0.04 -0.04 0.01 -0.03 -0.09 0.01 0.01 14 6 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 -0.04 -0.07 -0.05 15 6 -0.05 -0.07 0.07 0.10 -0.12 0.13 0.16 -0.04 -0.10 16 6 0.01 0.06 0.02 -0.04 -0.01 0.03 -0.02 -0.10 -0.06 17 6 0.04 0.08 0.04 -0.07 -0.16 -0.00 0.08 0.11 0.01 18 6 0.07 0.17 0.06 -0.09 -0.22 -0.04 0.06 0.07 -0.02 19 6 -0.01 -0.05 -0.00 0.04 0.05 0.03 -0.03 -0.04 0.02 20 6 0.04 0.09 0.03 -0.05 -0.14 -0.02 0.05 0.07 -0.00 21 6 0.02 -0.00 0.01 -0.01 -0.03 0.01 -0.00 0.03 -0.02 22 6 -0.03 -0.13 -0.02 0.06 0.13 0.05 -0.07 -0.04 -0.00 23 6 -0.05 -0.16 -0.03 0.08 0.17 0.07 -0.07 -0.08 0.03 24 6 -0.04 -0.12 -0.03 0.06 0.12 0.06 -0.02 -0.06 0.04 25 6 0.01 0.01 0.01 -0.01 -0.04 0.02 0.04 0.02 0.03 26 6 0.01 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.04 0.03 27 6 0.02 0.02 -0.04 -0.05 -0.01 -0.04 -0.15 0.00 0.10 28 6 0.01 0.00 -0.05 -0.01 -0.00 -0.03 -0.05 -0.03 0.11 29 6 -0.09 -0.18 -0.13 -0.05 -0.09 -0.10 -0.00 -0.03 0.03 30 6 -0.06 -0.14 -0.11 -0.04 -0.06 -0.10 -0.04 0.01 -0.03 31 6 0.03 0.04 -0.03 -0.01 0.05 -0.06 -0.13 0.06 -0.01 32 1 -0.06 0.00 -0.01 -0.01 0.03 0.06 0.04 0.19 0.09 33 1 -0.10 -0.13 -0.00 0.06 0.02 -0.04 0.10 -0.05 -0.07 34 1 0.04 -0.01 -0.06 -0.03 -0.03 -0.06 -0.08 -0.05 -0.07 35 1 -0.00 -0.00 -0.04 -0.04 -0.08 -0.06 -0.09 -0.14 -0.07 36 1 0.04 0.03 0.03 -0.06 -0.16 -0.00 0.11 0.18 0.04 37 1 0.04 0.04 0.03 -0.03 -0.07 -0.00 -0.00 0.06 -0.04 38 1 -0.04 -0.17 -0.03 0.08 0.19 0.06 -0.11 -0.06 -0.01 39 1 -0.06 -0.16 -0.04 0.08 0.17 0.07 -0.02 -0.09 0.07 40 1 0.02 0.05 0.01 -0.02 -0.09 0.01 0.08 0.03 0.04 41 1 0.05 0.08 -0.02 -0.04 0.01 -0.01 -0.18 -0.01 0.15 42 1 -0.14 -0.27 -0.16 -0.05 -0.14 -0.11 0.06 -0.05 0.03 43 1 -0.09 -0.18 -0.13 -0.04 -0.07 -0.12 0.00 0.02 -0.09 44 1 -0.06 -0.12 0.11 0.03 0.04 -0.03 0.10 0.08 0.06 45 1 0.03 -0.17 0.01 0.02 0.02 -0.04 0.12 0.03 0.02 46 1 -0.10 -0.12 0.16 0.07 -0.10 0.33 0.21 0.05 -0.05 47 1 -0.10 0.00 0.07 0.07 -0.09 0.08 0.21 -0.14 -0.19 48 1 0.02 -0.14 0.05 0.26 -0.23 0.10 0.21 -0.00 -0.09 16 17 18 A A A Frequencies -- 191.0281 205.6049 221.6961 Red. masses -- 4.8517 4.1684 1.4855 Frc consts -- 0.1043 0.1038 0.0430 IR Inten -- 1.7589 4.8757 0.0736 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.04 -0.01 -0.03 -0.04 -0.02 0.02 2 9 0.11 0.03 0.17 -0.02 0.04 -0.08 0.02 -0.01 -0.00 3 9 0.03 0.11 0.02 0.00 0.00 -0.03 -0.01 0.00 -0.04 4 8 -0.01 0.04 0.12 0.01 0.01 -0.03 -0.02 -0.01 0.02 5 7 -0.02 0.04 -0.16 0.02 -0.02 0.02 -0.00 0.02 -0.02 6 7 -0.09 -0.04 -0.11 0.04 0.01 0.01 -0.01 0.01 -0.01 7 7 0.08 0.06 0.07 -0.01 0.00 -0.01 0.02 0.01 0.00 8 7 -0.01 -0.05 -0.01 -0.05 -0.08 0.09 -0.04 -0.04 -0.02 9 7 -0.01 0.02 0.02 -0.06 -0.02 0.15 0.02 0.00 0.02 10 6 -0.03 -0.04 0.03 0.02 0.02 -0.00 0.00 -0.00 0.00 11 6 0.08 0.11 -0.07 0.00 -0.02 0.01 0.02 0.03 -0.01 12 6 -0.06 0.11 -0.15 0.02 -0.02 0.02 -0.01 0.03 -0.02 13 6 -0.02 -0.02 0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 14 6 -0.01 -0.04 -0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 -0.02 0.03 -0.10 0.05 0.06 -0.13 0.01 0.02 -0.05 16 6 -0.00 -0.07 -0.02 -0.01 -0.09 0.01 -0.05 -0.04 -0.02 17 6 0.01 0.06 0.01 -0.08 0.09 0.06 0.01 0.04 0.03 18 6 0.00 0.02 0.01 -0.09 0.01 0.11 -0.01 0.01 0.01 19 6 0.00 -0.01 -0.01 0.11 -0.03 -0.04 0.01 -0.03 0.01 20 6 0.00 0.02 0.01 -0.08 0.00 0.12 0.01 0.02 0.01 21 6 0.01 0.01 0.01 0.04 -0.05 0.14 0.02 0.00 0.02 22 6 0.01 -0.02 -0.01 0.14 -0.06 0.04 0.01 -0.02 0.01 23 6 0.00 -0.02 -0.02 0.12 -0.03 -0.06 0.01 -0.03 0.01 24 6 -0.01 -0.01 -0.02 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.01 0.02 -0.00 -0.10 0.03 0.03 0.01 0.01 0.02 26 6 0.00 -0.12 -0.00 -0.01 0.03 -0.02 0.03 0.01 0.00 27 6 -0.02 -0.15 -0.02 -0.00 0.04 -0.02 0.04 0.03 0.00 28 6 -0.02 -0.05 0.02 0.00 0.02 -0.03 0.01 0.01 -0.01 29 6 -0.04 -0.05 0.05 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.03 -0.05 0.07 0.01 0.02 -0.05 0.01 -0.00 -0.00 31 6 0.02 -0.06 0.07 0.00 0.03 -0.04 0.02 0.01 0.00 32 1 -0.06 -0.10 0.11 0.02 0.04 -0.01 -0.00 -0.02 0.01 33 1 0.15 0.19 -0.09 -0.01 -0.04 0.01 0.03 0.04 -0.02 34 1 -0.05 0.07 0.13 0.05 0.03 -0.01 -0.05 -0.03 0.01 35 1 -0.02 -0.03 0.03 0.00 -0.04 0.05 -0.01 -0.00 -0.03 36 1 0.02 0.11 0.02 -0.11 0.18 0.06 0.03 0.08 0.05 37 1 0.01 0.00 0.02 0.06 -0.11 0.24 0.02 0.00 0.03 38 1 0.01 -0.03 -0.01 0.23 -0.10 0.06 0.01 -0.02 0.01 39 1 -0.01 -0.01 -0.03 -0.03 0.05 -0.19 0.00 -0.01 0.00 40 1 -0.01 0.03 -0.00 -0.19 0.06 0.01 0.02 0.01 0.02 41 1 -0.03 -0.17 -0.03 0.00 0.05 -0.02 0.04 0.04 0.00 42 1 -0.04 0.00 0.07 0.01 -0.00 -0.06 -0.02 -0.02 -0.02 43 1 -0.02 -0.01 0.11 0.01 0.01 -0.06 -0.01 -0.02 0.00 44 1 -0.01 0.12 -0.27 0.02 -0.01 0.05 -0.00 0.03 -0.04 45 1 -0.14 0.24 -0.11 0.04 -0.05 0.02 -0.02 0.05 -0.01 46 1 0.14 0.17 -0.36 0.23 0.22 -0.40 -0.26 -0.27 0.31 47 1 0.14 -0.15 0.06 0.22 -0.15 -0.01 -0.25 0.29 -0.47 48 1 -0.32 0.11 -0.08 -0.24 0.19 -0.09 0.58 0.06 -0.04 19 20 21 A A A Frequencies -- 230.4761 255.5425 277.2593 Red. masses -- 3.4248 5.4541 6.6591 Frc consts -- 0.1072 0.2098 0.3016 IR Inten -- 1.5957 0.0397 0.6387 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 0.00 0.02 -0.04 -0.09 0.08 -0.07 2 9 0.04 -0.03 -0.02 0.02 0.00 0.06 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.11 -0.07 -0.13 -0.02 0.02 0.03 0.02 4 8 -0.05 -0.01 0.04 -0.07 -0.08 -0.02 -0.10 -0.07 -0.00 5 7 0.02 -0.01 0.02 -0.01 -0.06 -0.18 0.00 -0.05 0.01 6 7 0.04 0.01 0.02 -0.08 -0.07 -0.10 0.01 -0.03 0.01 7 7 -0.00 0.01 -0.01 -0.00 0.03 0.05 -0.05 -0.01 0.00 8 7 -0.08 -0.03 -0.05 0.01 0.05 0.01 -0.02 0.27 -0.01 9 7 0.04 0.03 -0.04 0.02 -0.03 0.03 0.10 -0.15 0.08 10 6 0.02 0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.00 0.00 11 6 0.00 -0.01 0.01 0.03 -0.01 -0.10 -0.03 -0.05 0.01 12 6 0.01 0.00 0.03 -0.03 -0.01 -0.07 -0.00 -0.02 0.00 13 6 -0.03 0.01 0.01 -0.03 -0.02 -0.02 -0.04 0.02 -0.02 14 6 -0.07 -0.00 -0.01 -0.03 -0.02 -0.03 -0.05 0.09 -0.07 15 6 0.11 0.00 -0.03 -0.03 -0.08 0.05 0.17 0.11 -0.10 16 6 -0.12 -0.02 -0.00 0.01 0.04 -0.01 -0.07 0.17 -0.04 17 6 0.04 -0.01 0.07 -0.02 -0.00 -0.03 -0.05 0.02 -0.08 18 6 0.02 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 0.10 -0.04 19 6 -0.05 -0.02 0.03 0.04 -0.00 0.03 0.14 0.02 0.15 20 6 0.05 0.03 -0.04 -0.01 -0.02 0.01 0.00 -0.06 -0.05 21 6 0.01 0.04 -0.05 0.01 -0.03 0.01 0.03 -0.12 -0.04 22 6 -0.06 0.01 -0.02 0.03 -0.01 0.02 0.06 -0.01 0.03 23 6 -0.06 -0.03 0.03 0.04 0.01 0.02 0.13 0.04 0.13 24 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.05 -0.05 0.09 25 6 0.06 0.01 -0.00 -0.01 -0.03 0.01 0.02 -0.14 0.03 26 6 0.05 0.01 -0.01 0.08 0.13 0.06 -0.01 -0.03 -0.02 27 6 0.06 0.04 -0.02 0.18 0.31 0.15 -0.04 -0.11 -0.03 28 6 0.03 0.03 -0.04 0.06 0.11 0.07 -0.02 -0.04 -0.00 29 6 0.01 0.01 -0.04 -0.03 -0.04 0.01 0.00 0.00 0.03 30 6 0.02 0.00 -0.02 -0.00 0.01 0.03 -0.01 -0.01 0.02 31 6 0.05 -0.00 -0.02 0.04 0.08 0.05 -0.01 -0.03 0.00 32 1 0.03 0.04 -0.02 -0.12 -0.00 0.15 -0.02 0.03 0.00 33 1 -0.01 -0.03 0.02 0.10 0.00 -0.16 -0.05 -0.08 0.01 34 1 -0.12 -0.05 0.02 -0.08 -0.05 -0.01 -0.14 -0.04 0.01 35 1 -0.08 -0.04 -0.07 -0.05 -0.05 -0.04 -0.05 0.05 -0.14 36 1 0.11 -0.00 0.12 -0.04 -0.02 -0.05 -0.09 -0.08 -0.12 37 1 0.00 0.08 -0.09 0.01 -0.05 0.02 0.01 -0.18 -0.03 38 1 -0.11 0.01 -0.03 0.03 0.00 0.02 -0.00 0.03 0.02 39 1 0.02 -0.04 0.09 0.01 -0.00 -0.00 0.05 -0.05 0.08 40 1 0.11 0.01 0.01 -0.01 -0.04 0.01 0.08 -0.21 0.03 41 1 0.08 0.05 -0.02 0.23 0.40 0.19 -0.06 -0.14 -0.03 42 1 -0.01 -0.02 -0.05 -0.13 -0.23 -0.07 0.04 0.06 0.05 43 1 0.00 -0.02 -0.01 -0.06 -0.09 -0.02 0.01 0.02 0.02 44 1 0.02 0.03 0.05 -0.03 -0.02 -0.09 0.01 0.01 0.03 45 1 0.01 -0.02 0.02 0.01 0.07 -0.04 -0.00 -0.05 -0.01 46 1 0.39 0.34 -0.27 0.07 0.04 -0.05 0.22 0.22 -0.04 47 1 0.39 -0.33 0.19 0.07 -0.17 0.24 0.22 -0.00 -0.26 48 1 -0.28 0.02 -0.03 -0.25 -0.16 0.02 0.27 0.19 -0.08 22 23 24 A A A Frequencies -- 283.3672 290.5741 300.6006 Red. masses -- 6.9158 4.6372 6.9372 Frc consts -- 0.3272 0.2307 0.3693 IR Inten -- 0.7446 0.6370 5.0610 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.12 0.12 -0.04 -0.07 -0.10 0.00 0.01 -0.06 2 9 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.04 -0.07 3 9 -0.00 -0.01 -0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.09 4 8 0.05 0.02 -0.03 -0.05 -0.01 0.04 0.06 0.27 0.30 5 7 0.00 -0.06 -0.06 0.00 0.12 0.10 0.12 -0.27 -0.05 6 7 -0.02 -0.05 -0.03 0.04 0.10 0.06 0.14 -0.13 -0.03 7 7 -0.03 0.00 0.02 0.08 0.00 -0.04 -0.14 0.03 0.03 8 7 0.09 0.11 0.09 -0.03 -0.04 -0.06 -0.00 -0.00 -0.02 9 7 -0.15 -0.07 -0.12 0.02 -0.08 0.01 0.02 -0.02 0.01 10 6 -0.04 -0.00 0.02 0.08 0.01 -0.03 -0.02 0.08 0.02 11 6 -0.01 -0.04 -0.03 0.03 0.09 0.06 -0.04 -0.22 -0.02 12 6 -0.00 -0.03 -0.02 0.00 0.05 0.03 -0.05 0.03 0.01 13 6 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.04 0.05 14 6 0.03 -0.02 0.04 -0.04 -0.04 -0.03 -0.01 -0.00 0.00 15 6 0.05 0.08 -0.09 -0.14 -0.16 0.12 -0.11 -0.03 0.05 16 6 0.04 -0.03 0.05 -0.04 -0.06 -0.05 -0.00 -0.00 -0.02 17 6 0.13 0.15 0.16 0.06 0.24 0.02 -0.00 0.04 -0.03 18 6 0.09 0.11 0.07 0.02 0.08 -0.01 0.00 0.01 -0.02 19 6 -0.02 0.24 -0.04 0.06 0.06 0.06 0.01 -0.01 0.02 20 6 -0.03 -0.10 -0.02 -0.00 -0.03 -0.03 0.01 -0.00 -0.02 21 6 -0.13 -0.16 -0.06 -0.01 -0.09 -0.04 0.01 -0.01 -0.02 22 6 -0.07 0.04 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.00 23 6 -0.00 0.25 -0.02 0.06 0.07 0.05 0.01 -0.00 0.02 24 6 -0.03 0.03 -0.05 0.02 -0.02 0.03 0.01 -0.01 0.02 25 6 -0.09 -0.16 -0.09 -0.01 -0.09 -0.01 0.02 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 0.01 0.03 0.01 0.01 0.00 -0.00 0.02 -0.01 0.01 28 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 29 6 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.01 31 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 32 1 -0.05 0.02 0.05 0.11 -0.04 -0.09 -0.04 0.26 0.05 33 1 0.00 -0.06 -0.05 0.02 0.12 0.09 -0.11 -0.35 -0.02 34 1 0.14 0.11 0.02 -0.12 -0.07 0.01 -0.06 0.23 0.27 35 1 0.03 -0.01 0.06 -0.05 -0.05 -0.04 0.00 0.02 0.01 36 1 0.16 0.14 0.17 0.08 0.37 0.06 -0.01 0.06 -0.03 37 1 -0.18 -0.26 -0.12 -0.04 -0.16 -0.05 0.01 -0.01 -0.02 38 1 -0.04 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 39 1 -0.02 0.01 -0.01 0.01 -0.03 0.03 0.01 -0.01 0.02 40 1 -0.17 -0.24 -0.12 0.01 -0.15 -0.01 0.03 -0.02 0.00 41 1 0.02 0.04 0.01 0.01 0.00 0.00 0.02 0.01 0.03 42 1 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.03 0.01 -0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 44 1 0.00 -0.03 -0.03 -0.00 0.05 0.03 0.11 0.23 -0.06 45 1 0.00 -0.00 -0.01 -0.01 0.04 0.03 -0.18 0.07 0.02 46 1 0.01 0.01 -0.09 -0.12 -0.14 0.11 -0.18 -0.13 0.10 47 1 0.00 0.09 -0.28 -0.11 -0.13 0.37 -0.18 0.08 0.07 48 1 0.18 0.23 -0.05 -0.30 -0.36 0.06 -0.07 -0.10 0.03 25 26 27 A A A Frequencies -- 317.8373 338.5143 385.6150 Red. masses -- 6.8185 9.1359 4.4395 Frc consts -- 0.4058 0.6168 0.3889 IR Inten -- 3.9816 5.5423 3.3309 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.00 0.06 0.06 -0.03 -0.00 -0.01 -0.06 -0.07 2 9 0.01 -0.04 0.09 0.20 -0.24 0.30 -0.02 -0.07 -0.02 3 9 0.05 -0.09 0.13 0.09 -0.09 0.09 0.03 0.05 -0.00 4 8 0.32 0.24 -0.18 -0.20 0.19 -0.18 -0.01 -0.01 -0.05 5 7 -0.01 -0.01 -0.04 0.06 -0.07 0.06 -0.03 -0.03 -0.09 6 7 -0.03 -0.02 -0.03 0.10 -0.00 0.04 -0.08 -0.06 -0.07 7 7 0.00 0.00 0.02 -0.04 0.00 -0.02 -0.03 -0.00 0.04 8 7 -0.11 0.00 -0.05 0.03 -0.06 -0.01 -0.03 -0.14 -0.04 9 7 0.06 -0.03 0.03 -0.03 0.02 -0.00 0.01 0.01 0.00 10 6 -0.02 -0.02 0.01 0.03 0.05 -0.01 -0.07 -0.03 0.03 11 6 0.01 0.00 -0.03 -0.02 -0.08 0.04 -0.01 -0.02 -0.07 12 6 0.03 -0.06 -0.02 -0.06 0.09 0.01 0.04 -0.05 0.09 13 6 0.11 -0.01 -0.05 -0.21 0.16 -0.11 0.02 0.06 0.04 14 6 0.07 -0.03 -0.04 -0.13 0.03 -0.02 0.01 0.17 0.11 15 6 -0.11 -0.04 -0.03 0.00 -0.02 0.04 0.07 0.17 0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.02 0.02 0.03 17 6 -0.03 0.06 0.03 0.03 -0.00 0.01 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.01 -0.02 0.01 -0.02 -0.03 -0.01 19 6 0.02 -0.03 0.07 0.01 0.00 -0.05 -0.02 -0.03 0.01 20 6 0.02 0.00 -0.06 -0.04 0.00 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.00 -0.05 -0.02 -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 0.02 -0.01 23 6 0.02 -0.02 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.01 25 6 0.05 -0.02 0.00 -0.06 0.02 0.02 0.03 0.02 -0.00 26 6 -0.01 0.02 -0.02 -0.02 0.06 -0.12 0.03 0.06 0.03 27 6 -0.02 0.04 -0.02 -0.01 0.03 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.00 0.02 0.01 -0.05 -0.03 -0.08 -0.03 29 6 -0.01 0.02 -0.01 0.01 0.02 -0.07 -0.02 -0.07 -0.03 30 6 -0.02 0.01 0.01 -0.04 0.06 -0.10 0.05 0.06 0.02 31 6 -0.03 0.00 0.01 0.00 0.02 -0.10 0.05 0.08 0.03 32 1 -0.03 -0.03 0.04 0.05 0.13 -0.04 -0.10 -0.04 0.09 33 1 0.03 0.02 -0.04 -0.08 -0.14 0.06 0.04 -0.01 -0.11 34 1 0.51 0.24 -0.16 -0.06 0.24 -0.14 0.02 -0.06 -0.07 35 1 0.17 0.07 -0.10 -0.25 -0.12 0.06 0.02 0.19 0.14 36 1 0.02 0.08 0.07 0.04 0.02 0.02 0.04 0.28 0.06 37 1 0.03 -0.00 -0.06 -0.02 -0.02 0.09 0.00 0.00 -0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 0.05 -0.00 39 1 0.03 -0.03 0.05 -0.04 0.03 -0.05 0.02 0.00 0.01 40 1 0.10 -0.04 0.01 -0.11 0.05 0.01 0.05 0.04 0.01 41 1 0.00 0.06 -0.04 -0.01 0.04 -0.05 -0.04 -0.08 -0.03 42 1 -0.04 0.03 -0.00 0.02 0.03 -0.07 -0.03 -0.10 -0.04 43 1 -0.02 0.01 0.01 -0.00 0.07 -0.14 0.05 0.07 0.02 44 1 -0.03 -0.12 0.05 0.04 0.27 0.15 -0.07 -0.13 0.31 45 1 0.12 -0.11 -0.03 -0.08 -0.05 -0.03 0.31 -0.14 0.08 46 1 -0.13 -0.11 -0.15 -0.01 0.01 0.18 0.11 0.25 0.27 47 1 -0.13 0.02 0.10 -0.01 -0.02 -0.03 0.11 0.11 0.22 48 1 -0.24 -0.05 -0.04 0.13 -0.08 0.02 0.09 0.09 0.17 28 29 30 A A A Frequencies -- 392.3359 403.9586 407.1900 Red. masses -- 6.1799 2.2978 3.0092 Frc consts -- 0.5605 0.2209 0.2940 IR Inten -- 2.6180 4.7952 0.0555 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.04 0.02 0.02 0.01 0.00 0.00 0.01 2 9 -0.07 -0.13 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.06 0.10 0.05 -0.01 0.03 -0.07 -0.00 0.01 -0.01 4 8 -0.00 0.02 0.04 -0.03 0.09 0.01 -0.00 0.01 -0.00 5 7 0.01 0.01 0.00 -0.02 0.03 -0.06 -0.00 0.00 -0.00 6 7 0.02 0.02 0.00 -0.05 0.01 -0.05 -0.00 0.00 -0.00 7 7 0.02 0.01 -0.01 0.05 0.02 0.03 0.01 0.00 0.00 8 7 0.01 0.08 0.01 0.02 0.04 -0.00 0.00 0.01 0.00 9 7 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 10 6 0.02 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 11 6 0.02 0.02 0.00 0.04 0.05 -0.04 0.00 0.01 -0.00 12 6 -0.01 -0.00 0.02 0.04 -0.08 0.16 0.00 -0.01 0.01 13 6 -0.01 -0.01 -0.00 -0.06 0.03 0.01 -0.01 0.00 -0.00 14 6 -0.01 -0.10 -0.07 -0.04 -0.04 -0.03 -0.01 -0.01 -0.01 15 6 -0.06 -0.12 -0.09 -0.03 -0.05 -0.04 -0.01 -0.01 -0.01 16 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 17 6 -0.01 -0.09 -0.01 -0.00 -0.05 -0.02 -0.00 -0.02 -0.00 18 6 0.01 0.02 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 19 6 0.01 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 20 6 -0.00 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 21 6 -0.01 -0.00 0.02 -0.00 0.01 0.02 -0.08 -0.19 -0.04 22 6 -0.00 -0.02 0.01 -0.01 -0.03 0.00 0.08 0.19 0.04 23 6 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.08 -0.19 -0.04 25 6 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.08 0.20 0.04 26 6 0.05 0.10 0.03 -0.02 0.02 0.01 -0.00 0.00 0.00 27 6 -0.02 -0.03 -0.02 -0.00 -0.04 0.02 0.00 -0.01 0.01 28 6 -0.10 -0.17 -0.08 0.03 -0.02 0.03 0.01 -0.01 0.01 29 6 -0.14 -0.24 -0.11 0.06 0.01 0.04 0.01 -0.01 0.01 30 6 0.13 0.24 0.09 -0.00 -0.04 -0.03 0.00 -0.00 0.00 31 6 0.14 0.25 0.10 -0.02 -0.02 -0.02 -0.00 0.00 0.00 32 1 0.02 0.01 -0.01 -0.02 -0.07 0.05 0.00 -0.00 0.00 33 1 0.02 0.02 0.00 0.10 0.10 -0.07 0.01 0.01 -0.00 34 1 -0.05 -0.02 0.02 0.01 0.11 0.02 0.00 0.01 -0.00 35 1 -0.02 -0.12 -0.09 -0.06 -0.07 -0.03 -0.01 -0.02 -0.01 36 1 -0.01 -0.16 -0.03 -0.00 -0.10 -0.03 0.01 0.01 0.00 37 1 -0.00 -0.00 0.03 0.01 0.02 0.03 -0.18 -0.42 -0.08 38 1 0.00 -0.04 0.00 -0.01 -0.06 -0.00 0.17 0.40 0.09 39 1 -0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.18 -0.41 -0.09 40 1 -0.04 -0.02 -0.00 -0.05 -0.04 -0.01 0.16 0.40 0.09 41 1 -0.01 -0.00 -0.01 -0.04 -0.07 0.05 -0.00 -0.01 0.02 42 1 -0.24 -0.41 -0.18 0.11 0.03 0.05 0.01 -0.01 0.01 43 1 0.17 0.31 0.12 0.00 -0.06 -0.08 0.01 -0.00 -0.01 44 1 -0.01 0.01 0.02 -0.14 -0.15 0.61 -0.01 -0.01 0.05 45 1 -0.00 0.01 0.02 0.51 -0.29 0.12 0.04 -0.02 0.01 46 1 -0.08 -0.17 -0.14 -0.04 -0.07 -0.03 -0.01 -0.02 -0.02 47 1 -0.08 -0.08 -0.07 -0.04 -0.04 -0.06 -0.01 -0.01 -0.02 48 1 -0.09 -0.11 -0.09 -0.01 -0.05 -0.04 -0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 412.3277 443.2122 464.0415 Red. masses -- 5.9328 5.0474 9.7406 Frc consts -- 0.5943 0.5842 1.2358 IR Inten -- 7.2691 6.4035 4.3583 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.01 -0.01 0.03 -0.07 0.00 -0.03 0.01 2 9 0.10 -0.05 -0.00 0.03 -0.01 0.01 -0.28 0.07 0.21 3 9 0.03 -0.11 0.20 -0.01 0.02 -0.03 0.32 -0.11 -0.17 4 8 0.00 -0.07 0.27 -0.05 0.01 -0.04 -0.02 -0.02 0.13 5 7 -0.02 0.02 -0.04 0.00 0.01 0.01 -0.00 0.00 0.00 6 7 -0.04 -0.00 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 7 7 0.02 0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.02 0.04 -0.01 0.03 0.23 0.01 0.06 0.02 9 7 -0.00 0.00 -0.01 0.02 0.04 -0.05 0.02 0.06 0.01 10 6 -0.01 -0.03 0.01 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.02 0.03 -0.02 0.01 0.01 0.01 -0.00 0.00 0.00 12 6 0.04 -0.07 0.07 -0.01 0.01 0.02 0.01 -0.02 -0.01 13 6 0.05 -0.04 0.04 -0.07 -0.01 0.01 0.03 -0.00 -0.04 14 6 0.03 -0.02 0.00 0.01 -0.11 0.09 0.02 0.00 -0.04 15 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.05 -0.01 -0.02 -0.03 16 6 0.00 0.00 0.01 0.06 -0.07 0.10 0.01 0.05 -0.00 17 6 -0.02 -0.01 0.01 -0.15 0.06 0.09 0.03 0.07 0.03 18 6 -0.01 0.01 0.03 -0.11 -0.02 0.15 -0.00 -0.03 -0.00 19 6 -0.01 0.01 0.01 -0.14 -0.06 0.06 -0.06 -0.13 -0.04 20 6 0.02 -0.00 -0.01 0.08 -0.12 -0.11 -0.06 -0.15 -0.02 21 6 0.00 -0.01 -0.02 0.07 0.01 -0.14 -0.01 -0.01 0.01 22 6 -0.00 0.01 -0.01 -0.01 0.08 -0.05 0.04 0.08 0.03 23 6 -0.01 0.01 0.00 -0.04 -0.03 -0.00 -0.02 -0.04 -0.01 24 6 0.01 -0.02 -0.00 0.11 0.01 0.03 0.03 0.09 0.02 25 6 0.03 0.01 -0.01 0.16 -0.04 -0.09 -0.01 -0.01 0.00 26 6 0.03 -0.00 -0.02 -0.05 -0.03 -0.02 -0.04 0.09 -0.05 27 6 -0.10 0.10 -0.15 0.02 0.03 0.03 -0.06 0.06 -0.17 28 6 -0.12 0.14 -0.14 0.01 -0.02 0.01 0.21 -0.01 -0.21 29 6 -0.08 0.17 -0.21 0.01 -0.04 -0.02 0.05 -0.01 0.01 30 6 -0.06 0.04 -0.09 0.03 0.05 -0.02 -0.01 -0.07 0.07 31 6 0.04 -0.01 -0.08 -0.01 -0.01 -0.04 -0.20 0.10 0.15 32 1 -0.02 -0.06 0.03 0.02 0.00 -0.01 -0.00 -0.01 -0.00 33 1 0.05 0.07 -0.04 0.01 0.02 0.01 -0.00 0.01 0.01 34 1 -0.29 -0.19 0.19 0.19 0.31 0.12 -0.28 -0.19 0.03 35 1 0.05 0.01 -0.00 -0.05 -0.15 0.16 0.02 -0.00 -0.05 36 1 -0.04 -0.02 -0.01 -0.30 0.09 0.01 0.03 0.06 0.03 37 1 -0.01 -0.02 -0.05 0.07 0.12 -0.24 0.04 0.09 0.03 38 1 -0.01 0.03 -0.01 -0.04 0.19 -0.05 0.10 0.21 0.06 39 1 0.00 -0.05 0.01 0.17 0.06 0.15 0.09 0.22 0.05 40 1 0.05 0.01 -0.01 0.25 -0.01 -0.06 0.02 0.08 0.02 41 1 -0.02 0.09 -0.29 0.04 0.09 0.07 -0.17 -0.01 -0.03 42 1 -0.13 0.23 -0.20 0.03 -0.07 -0.03 -0.19 0.12 0.02 43 1 -0.14 0.01 0.03 0.08 0.11 -0.01 0.04 -0.11 -0.12 44 1 -0.07 -0.15 0.27 -0.02 0.02 0.08 -0.01 -0.03 0.06 45 1 0.28 -0.17 0.05 0.03 -0.01 0.02 0.07 -0.08 -0.03 46 1 -0.02 -0.04 -0.04 -0.03 -0.08 -0.14 -0.02 -0.04 -0.04 47 1 -0.03 0.02 -0.01 -0.04 -0.00 -0.17 -0.02 0.00 -0.00 48 1 -0.02 0.02 -0.01 0.02 0.15 0.00 -0.02 -0.04 -0.03 34 35 36 A A A Frequencies -- 466.3724 475.4610 522.3084 Red. masses -- 5.8372 3.2269 1.5146 Frc consts -- 0.7480 0.4298 0.2434 IR Inten -- 1.5079 7.7592 133.8245 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 0.02 0.00 0.01 2 9 -0.07 0.02 0.07 -0.01 -0.04 -0.01 -0.01 0.01 -0.03 3 9 0.10 -0.03 -0.06 -0.01 -0.00 -0.00 0.03 -0.02 0.01 4 8 -0.01 -0.01 0.01 -0.01 -0.02 -0.04 -0.04 -0.04 -0.03 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 0.00 -0.02 -0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 7 -0.05 -0.13 0.04 -0.01 -0.01 0.05 0.02 0.00 -0.02 9 7 -0.04 -0.10 -0.04 -0.01 -0.00 -0.02 0.03 -0.02 0.03 10 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 12 6 0.00 0.00 -0.01 -0.03 0.05 0.01 -0.01 0.01 0.02 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.02 -0.01 0.03 14 6 0.01 0.00 0.07 0.03 -0.03 -0.01 -0.05 -0.00 0.01 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.02 -0.00 0.00 0.01 16 6 -0.00 -0.08 0.03 0.01 -0.02 0.01 -0.01 -0.04 -0.02 17 6 -0.10 -0.11 -0.02 -0.04 -0.01 0.02 0.00 -0.01 -0.01 18 6 -0.02 0.04 0.07 -0.02 0.00 0.04 -0.01 0.01 -0.03 19 6 0.07 0.27 0.09 -0.02 0.03 0.02 0.03 -0.02 0.02 20 6 0.16 0.27 0.04 0.03 0.01 -0.00 -0.03 0.02 -0.02 21 6 0.04 0.03 -0.04 0.02 0.00 -0.02 -0.01 0.01 -0.02 22 6 -0.08 -0.16 -0.06 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 23 6 0.03 0.09 0.02 -0.00 0.01 -0.00 0.01 -0.00 0.01 24 6 -0.04 -0.18 -0.04 0.01 -0.02 -0.00 -0.03 0.01 -0.00 25 6 0.07 0.02 -0.02 0.03 -0.01 -0.01 -0.03 0.01 -0.01 26 6 -0.05 -0.01 -0.03 0.10 0.17 0.07 0.04 -0.00 0.04 27 6 -0.00 0.06 -0.04 -0.07 -0.13 -0.05 -0.01 0.00 -0.05 28 6 0.06 -0.02 -0.08 0.04 0.07 0.04 -0.00 0.03 -0.05 29 6 0.01 -0.02 -0.02 0.05 0.08 0.03 -0.02 0.03 -0.02 30 6 0.02 0.01 0.03 -0.08 -0.14 -0.07 0.00 -0.04 0.05 31 6 -0.08 -0.00 0.03 0.11 0.18 0.07 0.04 -0.01 0.06 32 1 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 33 1 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.02 34 1 0.01 0.01 0.02 -0.07 -0.20 -0.13 0.46 0.73 0.37 35 1 -0.00 0.00 0.11 0.02 -0.05 -0.01 -0.06 -0.00 0.03 36 1 -0.14 -0.07 -0.04 -0.07 -0.00 0.01 0.01 -0.02 -0.00 37 1 -0.06 -0.15 -0.12 0.01 -0.00 -0.04 -0.01 -0.00 -0.01 38 1 -0.20 -0.40 -0.12 -0.02 -0.03 -0.02 -0.03 0.02 -0.03 39 1 -0.13 -0.45 -0.06 0.01 -0.05 0.02 -0.04 0.02 -0.03 40 1 0.01 -0.17 -0.06 0.04 -0.02 -0.02 -0.03 0.00 -0.01 41 1 -0.00 0.10 0.03 -0.25 -0.44 -0.18 0.01 -0.02 -0.11 42 1 -0.06 0.02 -0.01 0.02 -0.01 -0.00 -0.10 0.07 -0.02 43 1 0.08 0.07 -0.00 -0.27 -0.48 -0.21 -0.05 -0.09 0.10 44 1 0.00 0.00 -0.00 0.02 0.07 -0.13 -0.00 0.00 -0.01 45 1 -0.00 -0.00 -0.01 -0.14 0.15 0.03 -0.03 0.05 0.04 46 1 0.02 0.05 0.03 -0.04 -0.09 -0.06 0.02 0.05 0.07 47 1 0.02 0.03 0.02 -0.04 -0.00 0.03 0.02 -0.03 -0.01 48 1 0.02 0.08 0.05 -0.06 -0.04 -0.02 0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 541.9397 552.1018 568.7437 Red. masses -- 7.2647 2.6780 4.2350 Frc consts -- 1.2571 0.4809 0.8071 IR Inten -- 12.6997 40.8996 21.9045 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.07 0.07 -0.02 -0.01 0.00 0.01 -0.03 0.00 2 9 0.00 -0.02 0.04 -0.02 -0.03 0.05 -0.00 0.01 -0.02 3 9 -0.03 0.02 -0.01 -0.05 0.01 -0.00 0.01 0.00 0.02 4 8 0.03 -0.00 0.05 0.01 -0.05 0.10 -0.03 -0.00 -0.01 5 7 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 6 7 -0.00 0.01 0.01 -0.00 0.03 0.03 0.00 -0.01 -0.00 7 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 8 7 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 -0.02 0.02 0.02 9 7 0.20 -0.13 0.16 -0.03 0.00 -0.02 -0.06 -0.10 -0.02 10 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.01 0.01 0.01 -0.01 0.02 0.03 0.00 -0.01 -0.01 12 6 0.02 -0.02 -0.04 0.06 -0.10 -0.11 -0.00 0.01 0.01 13 6 0.02 -0.01 -0.03 0.03 -0.03 -0.10 0.01 0.03 -0.02 14 6 0.05 -0.01 0.01 0.01 0.03 -0.03 0.02 0.01 -0.06 15 6 0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.03 -0.04 16 6 0.03 0.02 0.02 0.02 0.04 -0.01 0.03 0.09 0.00 17 6 -0.08 0.00 0.10 0.01 0.02 0.00 0.00 0.06 0.05 18 6 -0.12 0.04 -0.02 0.00 -0.03 -0.01 -0.04 -0.08 -0.01 19 6 0.14 -0.08 0.21 0.00 0.03 -0.02 0.15 0.31 0.04 20 6 -0.15 0.10 -0.16 0.02 -0.01 0.02 -0.05 -0.14 -0.03 21 6 -0.07 0.08 -0.20 0.01 0.00 0.02 0.04 0.07 0.02 22 6 -0.05 0.06 -0.21 -0.00 -0.02 0.02 -0.03 -0.05 0.01 23 6 0.06 -0.04 0.05 -0.01 -0.01 -0.00 -0.10 -0.22 -0.04 24 6 -0.16 0.07 -0.04 0.01 -0.02 0.00 -0.03 -0.05 -0.00 25 6 -0.16 0.10 -0.08 0.02 0.00 0.01 0.05 0.09 0.02 26 6 -0.04 0.02 -0.04 -0.04 0.01 -0.09 0.05 0.03 0.01 27 6 -0.01 -0.01 0.04 0.00 -0.04 0.04 0.02 -0.00 -0.01 28 6 0.02 -0.00 0.05 0.05 0.04 0.10 -0.04 -0.05 -0.03 29 6 0.03 -0.03 0.01 0.03 -0.05 0.03 -0.01 0.02 0.02 30 6 -0.01 0.04 -0.07 -0.04 0.06 -0.10 -0.01 -0.02 0.03 31 6 -0.03 0.05 -0.05 -0.02 0.13 -0.05 -0.01 -0.04 0.01 32 1 0.00 -0.01 -0.01 0.02 -0.01 -0.03 -0.00 0.01 0.01 33 1 -0.01 0.01 0.02 -0.03 0.04 0.05 0.00 -0.01 -0.01 34 1 -0.20 -0.30 -0.11 0.17 0.60 0.42 -0.01 0.07 0.02 35 1 0.05 -0.00 0.01 0.03 0.05 -0.03 0.01 -0.01 -0.08 36 1 -0.09 0.01 0.09 0.03 0.05 0.02 -0.02 0.07 0.04 37 1 -0.04 0.07 -0.12 0.01 0.01 0.02 0.19 0.44 0.08 38 1 -0.22 0.14 -0.24 0.02 -0.03 0.03 0.10 0.27 0.08 39 1 -0.21 0.13 -0.22 0.01 -0.03 0.03 0.10 0.25 0.09 40 1 -0.08 0.07 -0.06 0.01 0.01 0.01 0.20 0.43 0.09 41 1 -0.05 -0.03 0.09 -0.10 -0.13 0.10 0.06 0.05 -0.00 42 1 0.10 -0.11 -0.01 0.07 -0.25 -0.04 0.02 0.13 0.07 43 1 0.02 0.03 -0.16 -0.04 -0.05 -0.26 0.01 0.04 0.08 44 1 0.01 -0.03 -0.03 0.01 -0.14 -0.03 -0.01 0.02 0.04 45 1 0.02 -0.05 -0.04 0.08 -0.20 -0.14 0.02 -0.01 0.01 46 1 -0.01 -0.04 -0.05 0.01 0.04 0.05 -0.02 -0.06 -0.04 47 1 -0.01 0.03 0.00 0.01 0.02 0.01 -0.02 0.00 0.00 48 1 -0.01 0.03 0.01 0.02 -0.01 -0.00 -0.03 -0.07 -0.05 40 41 42 A A A Frequencies -- 571.9912 572.4950 581.6539 Red. masses -- 3.6285 6.9541 4.9707 Frc consts -- 0.6995 1.3429 0.9908 IR Inten -- 32.1807 1.0765 2.4730 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.02 0.01 -0.02 0.02 -0.10 0.06 -0.01 2 9 -0.01 0.01 -0.07 -0.01 0.01 -0.02 0.02 -0.04 0.07 3 9 0.00 -0.05 0.01 0.00 0.00 0.02 -0.01 0.01 -0.06 4 8 0.00 0.13 -0.01 -0.02 -0.00 0.01 0.06 -0.05 -0.00 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 6 7 0.01 0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 7 7 0.02 -0.00 -0.02 -0.01 -0.00 0.00 0.01 0.01 0.00 8 7 0.00 0.01 0.00 -0.02 -0.01 -0.02 0.13 0.04 -0.05 9 7 0.00 -0.02 -0.01 0.08 -0.00 -0.13 0.02 -0.05 -0.01 10 6 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.03 0.04 -0.00 -0.01 -0.00 0.01 0.00 -0.01 12 6 0.00 -0.07 -0.07 0.01 -0.01 -0.02 -0.03 0.03 0.06 13 6 -0.08 -0.06 -0.07 0.02 0.03 -0.04 -0.01 -0.07 0.14 14 6 -0.11 -0.00 0.05 0.01 0.04 -0.08 0.01 -0.08 0.16 15 6 0.01 0.04 0.02 -0.00 -0.02 -0.02 0.01 0.03 0.05 16 6 -0.02 0.01 0.03 0.01 0.06 -0.03 -0.02 -0.16 0.03 17 6 -0.00 0.01 -0.00 0.00 0.00 0.01 0.09 -0.01 -0.11 18 6 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.10 0.05 -0.07 19 6 -0.01 0.04 0.04 -0.37 0.06 0.39 0.01 0.09 0.09 20 6 -0.02 -0.02 0.00 -0.07 0.01 0.11 -0.08 -0.07 0.00 21 6 -0.00 0.01 0.00 -0.07 0.01 0.09 -0.06 0.02 0.01 22 6 0.01 -0.00 -0.02 0.13 -0.02 -0.18 0.02 0.02 -0.07 23 6 -0.01 -0.03 -0.02 0.11 -0.01 -0.13 -0.01 -0.11 -0.05 24 6 0.01 -0.01 -0.01 0.19 -0.05 -0.15 0.03 0.00 -0.04 25 6 -0.00 0.01 0.01 -0.04 -0.01 0.10 -0.04 0.02 0.05 26 6 -0.03 -0.18 -0.05 0.05 0.03 -0.01 -0.13 -0.03 0.04 27 6 0.02 -0.03 -0.05 0.04 -0.01 -0.00 -0.11 0.03 0.03 28 6 0.10 0.21 0.05 -0.03 -0.05 -0.02 0.05 0.07 0.03 29 6 -0.09 -0.04 -0.00 -0.01 0.02 0.04 0.07 -0.03 -0.10 30 6 0.02 -0.01 0.12 -0.03 -0.01 0.02 0.07 0.03 -0.10 31 6 0.10 0.05 0.11 -0.01 -0.03 0.00 -0.01 0.06 -0.04 32 1 0.04 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 33 1 -0.01 0.07 0.07 -0.01 -0.01 -0.00 0.02 0.00 -0.02 34 1 -0.16 -0.27 -0.21 -0.01 0.12 0.07 0.14 -0.11 -0.02 35 1 -0.11 0.00 0.06 0.00 0.04 -0.09 0.02 -0.06 0.19 36 1 -0.02 -0.00 -0.01 0.02 0.05 0.03 0.17 -0.21 -0.10 37 1 0.02 0.06 0.03 -0.03 -0.07 0.26 0.04 0.20 0.12 38 1 0.04 0.04 -0.00 0.31 -0.11 -0.15 0.14 0.19 -0.02 39 1 0.03 0.05 -0.01 0.15 -0.00 -0.30 0.08 0.21 -0.07 40 1 0.01 0.07 0.02 -0.23 0.07 0.07 -0.01 0.22 0.08 41 1 -0.03 -0.18 -0.17 0.06 0.03 0.01 -0.16 -0.02 0.04 42 1 -0.37 -0.32 -0.13 0.03 0.11 0.08 0.06 -0.19 -0.16 43 1 -0.15 -0.22 0.13 -0.00 0.04 0.06 0.07 -0.03 -0.20 44 1 -0.04 -0.06 0.12 -0.00 -0.01 0.03 0.02 0.03 -0.13 45 1 0.12 -0.22 -0.11 0.04 -0.06 -0.03 -0.14 0.22 0.12 46 1 0.07 0.14 0.07 -0.01 -0.01 0.03 0.01 0.02 -0.04 47 1 0.07 -0.08 -0.12 -0.01 0.01 0.05 0.01 0.00 -0.06 48 1 0.11 0.12 0.05 -0.02 -0.12 -0.05 0.01 0.21 0.10 43 44 45 A A A Frequencies -- 621.9079 637.9716 647.6178 Red. masses -- 4.4234 5.7475 4.6516 Frc consts -- 1.0080 1.3783 1.1495 IR Inten -- 0.1632 3.0076 8.6358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.00 0.16 -0.05 -0.02 -0.05 0.02 0.04 2 9 0.01 -0.00 -0.01 0.01 -0.03 0.06 -0.01 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.01 -0.04 0.01 4 8 -0.06 -0.01 -0.01 0.10 -0.05 -0.03 -0.07 -0.04 -0.00 5 7 -0.00 0.01 0.01 -0.03 0.05 0.04 -0.06 0.13 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.04 -0.05 0.05 -0.11 -0.10 7 7 -0.00 0.01 0.01 -0.01 0.03 0.03 -0.04 0.05 0.06 8 7 0.07 -0.05 -0.01 -0.17 0.08 -0.03 0.02 -0.04 0.01 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 11 6 0.01 -0.01 -0.01 0.03 -0.04 -0.06 0.04 -0.11 -0.11 12 6 -0.03 0.05 0.07 -0.04 0.07 0.11 -0.00 0.09 0.06 13 6 -0.04 0.01 0.02 0.02 -0.04 0.13 0.06 0.11 -0.04 14 6 0.10 -0.09 0.04 -0.07 0.05 -0.09 0.16 0.05 -0.06 15 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.04 0.02 -0.00 -0.00 16 6 0.17 0.29 0.14 -0.14 0.13 -0.06 0.05 -0.11 -0.07 17 6 0.06 0.06 -0.03 -0.05 0.01 0.07 -0.01 -0.02 -0.00 18 6 -0.02 -0.19 -0.08 -0.08 -0.06 -0.02 0.03 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.06 0.03 -0.00 -0.01 0.00 0.02 20 6 0.00 0.06 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 21 6 -0.02 0.07 -0.01 0.07 -0.01 0.05 0.01 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.01 0.01 0.02 23 6 0.03 0.06 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 24 6 -0.02 -0.03 -0.01 0.02 -0.02 0.01 -0.02 0.03 -0.00 25 6 -0.01 0.04 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.04 26 6 -0.03 -0.05 0.01 -0.11 -0.05 0.07 0.03 -0.04 -0.08 27 6 -0.03 -0.01 -0.01 -0.14 0.01 0.01 0.04 -0.10 -0.04 28 6 0.04 0.08 0.02 0.08 0.15 0.06 0.10 0.15 0.07 29 6 -0.01 -0.02 -0.03 0.05 -0.07 -0.13 -0.10 -0.08 0.04 30 6 0.04 0.01 0.03 0.14 0.03 -0.03 -0.03 0.11 0.05 31 6 0.01 -0.02 0.01 -0.04 -0.05 -0.03 -0.05 -0.07 -0.04 32 1 0.00 0.01 0.01 -0.01 0.01 0.03 -0.03 0.04 0.04 33 1 0.02 -0.03 -0.03 0.08 -0.12 -0.14 0.13 -0.31 -0.28 34 1 0.04 0.08 0.04 0.25 0.02 0.02 -0.11 0.07 0.04 35 1 0.07 -0.15 -0.01 0.03 0.13 -0.23 0.12 0.01 -0.03 36 1 0.23 0.42 0.14 -0.12 0.24 0.08 -0.04 -0.25 -0.06 37 1 -0.09 -0.11 -0.02 0.04 -0.08 0.05 0.04 0.04 -0.02 38 1 -0.12 -0.19 -0.09 0.05 -0.12 0.06 0.02 0.09 0.03 39 1 -0.09 -0.18 -0.08 0.01 -0.08 0.03 0.01 0.09 0.02 40 1 -0.08 -0.10 -0.01 0.01 -0.04 0.00 0.02 0.04 -0.03 41 1 -0.04 -0.04 -0.04 -0.19 -0.07 -0.02 -0.01 -0.19 -0.07 42 1 -0.10 -0.11 -0.07 -0.03 -0.27 -0.21 -0.21 -0.27 -0.04 43 1 0.01 -0.02 0.04 0.14 0.01 -0.07 -0.03 0.11 0.05 44 1 -0.03 0.07 0.11 -0.00 0.04 -0.10 -0.05 0.06 0.17 45 1 0.02 0.05 0.07 -0.16 0.26 0.17 0.05 -0.05 0.02 46 1 -0.06 -0.24 -0.31 0.02 0.06 0.06 -0.08 -0.15 -0.02 47 1 -0.08 0.04 -0.15 0.03 -0.07 0.01 -0.07 0.18 0.23 48 1 -0.07 0.16 -0.02 0.00 -0.13 -0.07 -0.11 -0.17 -0.05 46 47 48 A A A Frequencies -- 662.3881 668.8222 694.4993 Red. masses -- 7.2951 4.4264 3.7339 Frc consts -- 1.8859 1.1666 1.0611 IR Inten -- 1.8689 19.6642 23.7667 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.01 0.00 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 -0.00 3 9 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 4 8 0.01 0.00 0.00 0.04 0.02 0.02 0.01 0.00 0.00 5 7 -0.04 0.06 0.07 -0.12 0.16 0.18 -0.03 0.05 0.05 6 7 0.03 -0.04 -0.04 0.09 -0.08 -0.10 0.08 -0.15 -0.15 7 7 -0.01 0.04 0.03 -0.00 0.11 0.07 0.10 -0.17 -0.18 8 7 -0.04 0.03 0.04 0.02 0.01 -0.01 0.01 0.02 0.00 9 7 -0.04 0.01 0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.04 0.03 -0.00 -0.09 0.19 0.18 11 6 0.03 -0.05 -0.04 0.10 -0.12 -0.11 -0.03 0.09 0.08 12 6 -0.02 -0.01 -0.01 -0.07 -0.09 -0.05 -0.02 -0.01 0.01 13 6 0.01 -0.00 -0.01 -0.02 -0.08 -0.04 0.00 -0.01 -0.00 14 6 -0.03 0.01 -0.00 -0.12 -0.05 0.06 -0.02 -0.00 0.01 15 6 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 16 6 -0.04 -0.03 -0.01 -0.01 0.04 0.06 -0.01 -0.01 0.00 17 6 -0.04 0.02 0.04 0.02 0.01 -0.02 0.00 0.01 -0.00 18 6 -0.03 -0.01 0.01 0.01 -0.04 -0.03 -0.01 -0.03 -0.01 19 6 0.18 -0.03 -0.22 -0.03 0.00 0.04 -0.00 -0.00 0.00 20 6 -0.05 0.01 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.30 0.14 -0.04 0.05 -0.01 0.01 0.00 0.01 0.00 22 6 -0.10 0.10 -0.27 0.01 -0.02 0.04 -0.00 -0.01 0.00 23 6 0.05 0.00 -0.05 -0.00 0.01 0.01 0.00 0.01 0.00 24 6 0.28 -0.14 0.08 -0.05 0.02 -0.02 -0.01 -0.00 -0.00 25 6 0.08 -0.10 0.33 -0.01 0.03 -0.05 0.00 0.01 -0.00 26 6 0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.00 -0.00 -0.01 27 6 0.02 -0.01 0.00 0.04 0.05 0.03 0.01 -0.00 0.00 28 6 -0.00 -0.01 -0.00 -0.07 -0.13 -0.05 -0.00 -0.01 -0.00 29 6 -0.01 0.00 0.02 0.04 0.06 0.03 -0.01 0.00 0.01 30 6 -0.02 0.01 -0.01 -0.05 -0.06 -0.04 -0.02 0.01 -0.00 31 6 -0.00 0.01 -0.00 0.05 0.11 0.04 0.00 0.01 -0.00 32 1 0.01 0.01 0.00 0.06 -0.01 -0.03 -0.26 0.54 0.52 33 1 0.09 -0.14 -0.14 0.27 -0.36 -0.38 -0.10 0.26 0.23 34 1 -0.00 -0.01 -0.00 -0.02 -0.08 -0.03 -0.01 -0.02 -0.01 35 1 -0.02 0.02 -0.01 -0.10 -0.02 0.07 -0.01 0.00 0.01 36 1 -0.13 0.00 -0.02 0.07 0.11 0.03 0.01 0.03 0.01 37 1 -0.29 0.11 0.03 0.03 -0.03 -0.00 -0.00 -0.01 0.00 38 1 -0.05 0.05 -0.26 -0.01 -0.05 0.03 -0.01 -0.03 -0.00 39 1 0.25 -0.14 0.03 -0.06 -0.01 -0.02 -0.01 -0.02 -0.01 40 1 0.03 -0.09 0.31 -0.02 0.01 -0.05 -0.00 -0.00 -0.00 41 1 0.02 -0.00 0.01 0.09 0.14 0.06 0.02 0.00 0.00 42 1 0.01 0.01 0.02 0.11 0.16 0.08 0.00 0.00 0.01 43 1 -0.02 0.01 -0.02 -0.07 -0.10 -0.07 -0.02 0.01 -0.01 44 1 -0.03 -0.04 -0.01 -0.13 -0.17 -0.06 -0.01 -0.02 -0.00 45 1 -0.04 -0.04 -0.02 -0.13 -0.16 -0.08 -0.05 -0.03 0.00 46 1 0.01 0.04 0.04 0.07 0.13 0.03 0.01 0.02 0.01 47 1 0.02 -0.03 -0.01 0.06 -0.14 -0.18 0.01 -0.02 -0.02 48 1 0.02 -0.01 0.00 0.10 0.16 0.06 0.01 0.02 0.01 49 50 51 A A A Frequencies -- 697.3956 712.5343 722.4378 Red. masses -- 6.1141 4.7298 5.0744 Frc consts -- 1.7520 1.4148 1.5604 IR Inten -- 13.1312 16.8859 16.8685 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.01 -0.03 0.00 0.03 -0.04 0.01 -0.00 2 9 -0.01 -0.01 0.02 -0.03 -0.01 0.04 -0.03 0.02 0.05 3 9 -0.04 0.02 0.01 -0.10 0.05 0.03 -0.08 0.03 0.03 4 8 -0.03 0.01 -0.01 -0.09 0.04 -0.01 0.00 0.05 0.02 5 7 -0.01 0.02 0.02 0.00 0.03 0.03 -0.04 0.02 0.03 6 7 0.02 -0.02 -0.02 0.00 -0.03 -0.00 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.03 0.03 -0.01 8 7 -0.10 -0.25 -0.08 0.03 0.04 0.03 0.07 -0.04 0.03 9 7 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.02 -0.00 0.01 0.03 0.02 -0.01 11 6 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.03 -0.00 0.00 12 6 -0.01 -0.01 -0.02 0.06 0.01 -0.08 -0.04 -0.15 -0.12 13 6 -0.02 -0.01 -0.02 0.01 0.06 -0.07 -0.00 -0.02 -0.07 14 6 0.04 -0.01 -0.01 0.13 0.08 -0.08 -0.12 0.01 -0.02 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.07 0.26 0.08 0.04 -0.11 -0.09 0.07 -0.01 0.04 17 6 -0.04 -0.10 -0.02 0.01 0.07 0.04 0.01 0.02 0.00 18 6 0.09 0.34 0.11 -0.03 -0.07 -0.00 0.01 -0.01 0.03 19 6 0.02 0.02 -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 0.00 -0.02 0.00 21 6 -0.06 -0.12 -0.03 0.01 0.05 0.01 -0.01 0.02 -0.01 22 6 0.03 0.09 0.00 -0.02 -0.04 -0.01 -0.02 -0.00 -0.01 23 6 -0.05 -0.12 -0.03 0.03 0.07 0.01 0.00 0.02 0.00 24 6 0.06 0.07 0.03 -0.01 -0.04 -0.01 -0.01 -0.00 -0.02 25 6 -0.03 -0.12 -0.01 0.02 0.05 0.01 0.01 0.02 -0.02 26 6 -0.06 -0.05 0.03 -0.11 -0.13 0.00 0.15 0.27 0.13 27 6 -0.06 0.06 0.01 -0.09 0.10 0.01 -0.08 -0.03 -0.04 28 6 -0.03 -0.02 -0.02 -0.06 -0.03 -0.03 0.03 0.10 0.04 29 6 0.07 0.02 -0.06 0.14 0.03 -0.11 0.03 -0.09 -0.12 30 6 0.10 -0.09 0.01 0.21 -0.19 0.04 0.18 -0.03 0.05 31 6 0.04 0.03 0.06 0.08 0.06 0.12 -0.11 -0.22 -0.03 32 1 -0.02 0.07 0.06 -0.02 0.03 0.01 0.03 0.01 0.00 33 1 0.00 0.01 0.01 -0.03 -0.05 -0.01 0.08 -0.02 -0.04 34 1 0.05 0.13 0.05 -0.16 0.03 -0.02 -0.09 -0.05 -0.03 35 1 0.04 -0.04 -0.08 0.10 0.05 -0.05 -0.15 0.01 0.09 36 1 -0.11 -0.27 -0.09 -0.11 -0.35 -0.11 -0.02 -0.16 -0.05 37 1 0.01 0.05 -0.00 0.01 0.05 -0.00 -0.01 0.05 -0.03 38 1 0.15 0.37 0.07 -0.06 -0.12 -0.03 -0.03 -0.01 -0.02 39 1 0.18 0.35 0.10 -0.06 -0.14 -0.03 -0.02 -0.02 -0.02 40 1 0.03 0.02 0.02 0.01 0.03 0.00 -0.00 0.03 -0.02 41 1 -0.02 0.11 0.02 -0.00 0.24 0.04 -0.23 -0.31 -0.18 42 1 0.05 0.03 -0.06 0.07 0.01 -0.12 0.09 0.04 -0.06 43 1 0.07 -0.13 0.01 0.13 -0.29 0.02 0.30 0.18 0.13 44 1 -0.03 -0.02 0.03 0.01 0.01 0.12 -0.06 -0.20 -0.16 45 1 0.02 -0.05 -0.03 0.16 -0.18 -0.13 -0.11 -0.19 -0.14 46 1 -0.02 -0.10 -0.14 -0.07 -0.10 0.03 0.06 0.16 0.13 47 1 -0.03 0.03 -0.06 -0.05 0.19 0.24 0.06 -0.14 -0.09 48 1 -0.03 0.07 -0.01 -0.08 -0.21 -0.07 0.10 -0.02 -0.00 52 53 54 A A A Frequencies -- 726.1696 761.2628 769.0145 Red. masses -- 1.5530 3.0971 4.6572 Frc consts -- 0.4825 1.0575 1.6227 IR Inten -- 26.2020 25.7245 16.9028 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 -0.00 0.01 -0.03 2 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.07 0.02 0.04 3 9 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.05 0.01 0.04 4 8 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.05 -0.01 0.01 5 7 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.08 0.11 0.04 6 7 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.06 -0.08 0.01 7 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.11 -0.07 0.02 8 7 0.03 0.04 0.02 0.01 0.05 0.02 0.01 -0.01 0.01 9 7 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.02 -0.01 0.02 10 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.09 -0.06 0.03 11 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.08 -0.02 -0.05 12 6 0.02 -0.00 -0.02 -0.02 -0.01 -0.00 0.32 0.19 -0.04 13 6 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.05 0.06 -0.00 14 6 0.01 0.02 -0.02 0.02 0.00 0.00 -0.19 -0.04 0.06 15 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.09 -0.05 16 6 0.01 -0.06 -0.03 -0.01 -0.02 -0.01 -0.03 0.02 0.07 17 6 -0.04 -0.10 -0.04 0.04 0.12 0.05 0.03 0.01 0.00 18 6 -0.01 -0.02 0.00 -0.04 -0.17 -0.05 0.02 -0.03 0.01 19 6 0.01 0.02 0.00 0.02 0.05 0.02 0.01 -0.01 0.01 20 6 0.02 0.06 0.01 0.09 0.19 0.05 0.02 0.00 0.02 21 6 -0.01 -0.02 -0.01 -0.04 -0.07 -0.01 -0.03 0.00 0.01 22 6 0.01 0.04 0.00 0.04 0.11 0.03 -0.02 0.02 0.01 23 6 -0.03 -0.08 -0.02 -0.08 -0.19 -0.04 -0.01 -0.01 -0.01 24 6 0.02 0.04 0.01 0.04 0.11 0.02 0.00 0.01 -0.03 25 6 -0.02 -0.04 -0.01 -0.03 -0.06 -0.03 0.00 0.00 -0.04 26 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.03 27 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.07 -0.03 -0.02 28 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 29 6 0.02 -0.00 -0.02 -0.00 -0.00 0.00 0.03 0.00 -0.04 30 6 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.03 31 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 32 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.09 0.01 0.02 33 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.16 -0.14 -0.04 34 1 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 35 1 0.00 0.02 0.02 0.02 -0.00 -0.01 -0.22 -0.07 0.09 36 1 0.23 0.86 0.29 -0.17 -0.57 -0.20 0.00 -0.10 -0.03 37 1 -0.05 -0.12 -0.02 -0.18 -0.39 -0.09 -0.05 0.00 -0.03 38 1 0.02 0.08 0.01 0.03 0.06 0.02 -0.01 0.01 0.01 39 1 0.05 0.11 0.03 0.02 0.05 0.01 0.01 0.00 -0.02 40 1 -0.03 -0.08 -0.02 -0.19 -0.41 -0.11 -0.05 -0.01 -0.05 41 1 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.11 -0.03 -0.09 42 1 0.01 -0.00 -0.02 -0.00 0.01 0.00 0.07 -0.03 -0.05 43 1 0.03 -0.03 0.01 0.00 0.00 0.01 0.04 -0.01 -0.06 44 1 0.01 -0.00 0.01 -0.02 -0.02 -0.00 0.32 0.21 0.05 45 1 0.03 -0.04 -0.03 -0.02 -0.02 -0.00 0.37 0.17 -0.04 46 1 -0.01 0.01 0.05 -0.01 -0.02 -0.01 0.06 0.08 0.01 47 1 0.00 0.03 0.06 -0.01 0.02 0.01 0.06 -0.30 -0.27 48 1 -0.00 -0.07 -0.02 -0.01 0.01 0.00 0.10 0.02 -0.02 55 56 57 A A A Frequencies -- 779.7798 784.7024 790.1465 Red. masses -- 5.8137 5.8094 3.5329 Frc consts -- 2.0828 2.1076 1.2996 IR Inten -- 43.7947 3.4353 7.1827 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.01 0.03 -0.02 0.04 -0.05 0.00 0.04 2 9 -0.21 0.07 0.13 -0.04 0.02 0.02 0.05 -0.02 -0.03 3 9 -0.11 0.02 0.10 -0.03 0.01 0.02 0.04 -0.01 -0.03 4 8 0.04 -0.03 -0.02 -0.04 0.02 0.00 0.09 -0.03 0.02 5 7 -0.01 -0.08 -0.05 0.01 0.02 0.01 0.00 -0.00 -0.00 6 7 0.01 0.04 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 7 7 0.05 0.03 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 8 7 0.04 -0.02 0.01 0.04 0.02 -0.06 0.15 -0.07 0.02 9 7 0.00 -0.00 0.00 -0.12 0.08 -0.12 -0.03 0.02 -0.02 10 6 0.04 0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 11 6 0.03 0.01 0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 12 6 -0.20 0.03 0.16 0.06 0.01 -0.04 0.00 0.02 0.05 13 6 -0.01 -0.02 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.02 14 6 -0.04 0.03 -0.05 0.04 -0.08 0.11 -0.16 0.11 -0.14 15 6 -0.01 0.02 -0.00 0.01 -0.01 0.04 -0.04 -0.02 -0.07 16 6 0.06 0.00 -0.01 -0.00 -0.02 0.02 0.21 0.01 -0.03 17 6 -0.01 0.00 0.01 -0.07 0.04 -0.02 -0.08 0.03 0.02 18 6 -0.01 0.00 0.02 -0.09 0.05 -0.12 -0.06 0.01 0.04 19 6 0.00 -0.00 0.00 -0.09 0.06 -0.08 -0.01 0.01 -0.02 20 6 0.00 0.00 0.00 -0.12 0.08 -0.11 -0.02 0.03 -0.02 21 6 -0.00 0.00 -0.00 0.24 -0.07 -0.11 0.05 -0.01 -0.05 22 6 -0.01 0.00 -0.00 0.19 -0.05 -0.09 0.04 0.00 -0.04 23 6 -0.00 -0.00 -0.00 0.07 -0.06 0.06 0.01 -0.02 0.02 24 6 0.00 0.00 -0.00 -0.08 -0.01 0.20 -0.01 0.00 0.05 25 6 0.00 -0.00 -0.01 -0.09 -0.03 0.25 -0.01 -0.01 0.05 26 6 0.14 -0.14 -0.11 0.06 0.03 -0.00 -0.07 -0.04 0.01 27 6 0.27 -0.13 -0.06 0.05 -0.02 -0.02 -0.07 0.03 0.02 28 6 -0.04 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 29 6 0.07 0.04 -0.14 0.01 -0.01 -0.03 -0.01 0.01 0.04 30 6 0.05 0.02 -0.11 0.02 -0.01 -0.01 -0.03 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 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 33 1 0.04 0.10 0.06 -0.02 -0.04 -0.02 -0.00 0.02 0.00 34 1 0.10 -0.08 -0.03 -0.04 0.01 -0.00 0.07 -0.16 -0.04 35 1 -0.00 0.10 0.01 -0.01 -0.16 0.07 -0.13 0.24 0.09 36 1 -0.02 -0.03 -0.00 -0.01 -0.08 -0.01 -0.08 -0.09 -0.00 37 1 -0.01 0.00 -0.01 0.28 -0.23 0.13 0.06 -0.05 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.02 -0.13 -0.02 0.01 -0.05 39 1 0.00 -0.00 0.00 -0.12 0.04 0.06 -0.03 -0.00 0.02 40 1 0.00 -0.01 -0.01 0.20 -0.17 0.30 0.06 -0.08 0.06 41 1 0.48 0.01 -0.24 0.03 -0.09 -0.09 -0.05 0.11 0.12 42 1 0.17 -0.12 -0.18 0.06 0.05 -0.01 -0.07 -0.07 0.01 43 1 0.04 -0.05 -0.22 0.06 0.05 0.00 -0.08 -0.06 -0.02 44 1 -0.17 0.07 0.13 0.04 0.01 0.02 0.03 0.03 -0.04 45 1 -0.15 0.07 0.18 0.09 -0.04 -0.06 -0.05 0.12 0.08 46 1 0.03 0.12 0.13 -0.02 -0.12 -0.19 0.08 0.30 0.38 47 1 0.05 -0.06 -0.00 -0.05 0.05 -0.08 0.13 -0.25 -0.01 48 1 0.06 -0.08 -0.03 -0.05 0.27 0.12 0.18 -0.42 -0.19 58 59 60 A A A Frequencies -- 820.0787 826.4677 841.4559 Red. masses -- 1.4588 1.3790 1.3702 Frc consts -- 0.5780 0.5550 0.5716 IR Inten -- 45.3841 14.0125 10.6952 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 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 -0.01 0.02 0.02 -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 0.03 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 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.06 -0.12 -0.11 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 -0.00 -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 -0.04 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -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 0.04 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.01 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 26 6 -0.01 -0.03 -0.01 -0.00 0.00 -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 -0.05 -0.09 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.05 -0.09 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.04 0.07 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 0.05 0.04 0.00 -0.00 -0.00 33 1 -0.01 0.02 0.02 -0.31 0.67 0.64 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 -0.00 -0.00 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 0.27 0.60 0.13 38 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.24 0.57 0.12 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.21 -0.05 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.23 -0.04 41 1 -0.05 -0.10 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.32 0.55 0.23 -0.01 -0.02 -0.00 0.00 0.00 0.00 43 1 0.32 0.57 0.24 -0.01 -0.02 -0.01 0.00 0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.01 0.02 0.00 0.00 -0.00 -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 0.01 0.00 0.00 -0.01 -0.00 61 62 63 A A A Frequencies -- 857.5851 874.6769 878.0897 Red. masses -- 1.6102 3.9855 1.3866 Frc consts -- 0.6977 1.7965 0.6299 IR Inten -- 29.4709 19.2874 11.4459 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.03 0.05 -0.12 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 7 7 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 0.02 8 7 0.00 0.01 0.01 -0.05 -0.01 0.05 -0.00 -0.00 0.00 9 7 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 0.03 0.02 0.06 -0.11 -0.11 11 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 12 6 -0.00 0.00 0.00 -0.04 0.02 0.01 0.01 -0.02 -0.00 13 6 0.00 0.00 -0.00 0.03 0.03 -0.03 -0.00 0.00 0.01 14 6 -0.00 0.00 -0.00 -0.01 0.03 -0.03 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.00 -0.00 -0.00 16 6 -0.00 -0.01 0.00 -0.06 0.00 0.05 -0.00 0.00 0.00 17 6 0.02 0.01 0.03 0.18 -0.14 0.24 0.01 -0.00 0.01 18 6 -0.01 -0.07 -0.02 0.10 -0.04 0.07 0.00 -0.00 0.00 19 6 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 20 6 0.05 0.11 0.02 0.01 -0.05 0.01 0.00 -0.00 0.00 21 6 -0.01 -0.03 -0.01 0.05 0.01 -0.06 0.00 0.00 -0.00 22 6 -0.00 -0.01 -0.01 0.04 0.03 -0.11 0.00 0.00 -0.00 23 6 0.03 0.07 0.02 0.01 -0.03 0.01 0.00 -0.00 0.00 24 6 -0.05 -0.09 -0.02 -0.10 0.05 0.06 -0.00 0.00 0.00 25 6 -0.05 -0.10 -0.02 -0.07 0.03 0.08 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.03 0.00 0.00 0.01 27 6 -0.00 0.00 -0.00 -0.05 -0.04 -0.04 -0.01 -0.04 -0.01 28 6 0.00 0.00 0.00 0.02 0.03 0.01 0.01 0.02 0.01 29 6 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 30 6 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 0.01 -0.00 31 6 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 0.00 0.00 32 1 0.00 -0.00 -0.00 0.06 -0.12 -0.12 -0.32 0.64 0.61 33 1 0.00 -0.00 -0.00 0.01 0.00 0.01 0.03 -0.04 -0.05 34 1 -0.00 0.01 0.00 -0.03 0.04 0.03 0.00 -0.00 -0.01 35 1 0.00 0.01 0.00 0.01 0.06 -0.04 0.00 0.00 -0.01 36 1 0.02 -0.06 0.02 0.41 -0.20 0.38 0.01 -0.01 0.01 37 1 0.05 0.10 0.02 0.04 -0.11 -0.01 0.00 -0.00 -0.00 38 1 0.04 0.11 0.01 -0.11 -0.06 -0.16 -0.00 -0.00 -0.01 39 1 0.26 0.66 0.14 -0.19 -0.03 -0.08 -0.01 0.00 -0.00 40 1 0.23 0.57 0.13 -0.09 -0.07 0.07 -0.00 -0.00 0.00 41 1 -0.00 0.00 0.00 0.17 0.39 0.16 0.13 0.21 0.09 42 1 -0.00 0.00 0.00 0.03 0.08 0.07 0.03 0.05 0.01 43 1 0.00 0.00 0.00 0.01 -0.05 -0.02 -0.03 -0.03 -0.01 44 1 -0.00 0.00 0.00 -0.05 0.02 0.06 0.02 -0.02 -0.05 45 1 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.03 0.01 0.01 46 1 0.00 0.01 0.01 0.01 0.03 0.05 -0.00 -0.01 -0.00 47 1 0.00 -0.01 0.00 0.02 -0.04 -0.00 -0.00 0.01 0.01 48 1 0.00 -0.02 -0.01 0.02 -0.10 -0.05 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 879.2401 891.2033 927.3713 Red. masses -- 1.4546 3.8850 4.9088 Frc consts -- 0.6625 1.8180 2.4873 IR Inten -- 19.2116 28.4763 4.2600 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 -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 -0.01 -0.01 -0.01 -0.07 0.02 0.04 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 0.13 -0.12 0.03 0.00 -0.01 0.01 5 7 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.01 0.02 -0.00 0.03 0.01 -0.00 0.01 7 7 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 8 7 0.01 0.00 -0.01 -0.01 0.01 -0.00 0.17 0.02 -0.20 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 -0.01 0.03 0.03 0.02 -0.01 -0.03 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 -0.00 12 6 0.01 -0.03 -0.01 -0.16 0.17 0.04 -0.00 0.02 -0.01 13 6 0.01 0.02 0.01 0.05 0.05 -0.16 -0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.02 -0.04 -0.05 0.04 -0.00 -0.04 0.01 15 6 -0.00 -0.01 0.01 -0.03 -0.01 0.04 0.01 0.01 0.06 16 6 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.05 -0.00 -0.05 17 6 -0.03 0.03 -0.05 -0.02 0.03 -0.07 -0.14 -0.08 0.35 18 6 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.14 0.08 -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 0.01 -0.00 -0.00 0.01 -0.00 -0.06 0.03 -0.06 21 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.05 0.00 0.07 22 6 -0.01 -0.01 0.02 -0.00 -0.01 0.02 -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 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.12 -0.04 -0.05 25 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.01 -0.05 26 6 0.01 0.03 0.01 -0.01 0.07 -0.13 0.00 0.01 -0.01 27 6 -0.07 -0.12 -0.05 -0.07 0.07 -0.10 0.00 0.01 -0.01 28 6 0.03 0.05 0.02 0.03 -0.00 -0.02 0.00 0.00 -0.00 29 6 -0.02 -0.03 -0.01 0.03 -0.07 0.12 -0.01 -0.02 0.00 30 6 0.01 0.01 0.01 0.07 -0.07 0.08 0.02 0.02 0.01 31 6 0.01 0.02 0.01 -0.04 0.02 0.01 -0.01 -0.00 -0.00 32 1 0.09 -0.18 -0.17 -0.06 0.17 0.12 0.00 0.01 -0.01 33 1 -0.00 0.02 0.01 0.01 -0.06 0.00 -0.00 -0.00 -0.00 34 1 -0.02 -0.01 -0.01 -0.10 0.06 0.10 0.01 -0.04 -0.01 35 1 -0.03 -0.04 0.02 -0.07 -0.08 0.08 -0.05 -0.14 -0.08 36 1 -0.08 0.04 -0.08 -0.07 0.06 -0.10 0.16 -0.19 0.53 37 1 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.04 0.00 0.12 38 1 0.02 0.01 0.03 0.02 0.01 0.03 0.03 -0.13 0.14 39 1 0.03 0.00 0.01 0.02 -0.01 0.01 0.15 -0.08 0.04 40 1 0.02 0.01 -0.01 0.01 -0.00 -0.01 0.06 -0.01 -0.06 41 1 0.41 0.73 0.30 -0.11 0.10 -0.01 -0.02 -0.02 -0.01 42 1 0.10 0.17 0.07 -0.06 -0.01 0.15 0.07 0.13 0.06 43 1 -0.06 -0.11 -0.05 0.16 -0.07 -0.08 -0.06 -0.14 -0.07 44 1 0.01 -0.04 -0.06 -0.22 0.25 0.49 -0.02 0.02 0.05 45 1 -0.03 0.00 -0.00 0.19 -0.16 -0.04 0.05 -0.00 -0.01 46 1 0.00 -0.01 -0.03 0.06 0.10 -0.03 -0.00 -0.08 -0.15 47 1 -0.01 -0.01 -0.03 0.03 -0.16 -0.20 -0.05 0.08 -0.06 48 1 -0.00 0.05 0.02 0.07 0.23 0.11 -0.05 0.27 0.14 67 68 69 A A A Frequencies -- 930.1247 948.9498 964.7086 Red. masses -- 1.3030 2.7069 6.5246 Frc consts -- 0.6642 1.4362 3.5776 IR Inten -- 1.4939 20.9414 13.4891 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 0.00 0.01 -0.07 0.01 0.05 -0.00 0.00 0.00 4 8 -0.01 0.00 0.00 -0.06 0.05 0.00 -0.01 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.04 -0.08 0.11 6 7 -0.01 0.00 -0.01 -0.05 0.05 -0.07 -0.15 -0.15 0.09 7 7 0.00 0.00 0.00 0.01 -0.01 0.02 0.20 0.34 -0.25 8 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 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 0.01 -0.00 0.01 -0.29 -0.03 -0.12 11 6 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.18 -0.04 0.13 12 6 0.01 -0.02 0.01 0.09 -0.12 0.15 0.05 -0.01 0.02 13 6 0.02 0.02 0.00 0.05 0.00 0.02 0.02 0.03 0.01 14 6 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 0.01 0.02 15 6 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 -0.02 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 17 6 -0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -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 -0.00 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 0.01 0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.01 0.02 -0.01 -0.01 -0.00 -0.12 -0.01 -0.01 -0.01 27 6 -0.02 -0.03 -0.03 0.01 0.08 -0.13 0.00 0.01 -0.00 28 6 0.00 -0.00 -0.00 0.03 -0.00 -0.04 0.00 0.00 -0.00 29 6 0.05 0.08 0.05 0.02 -0.09 0.13 -0.00 -0.00 0.00 30 6 -0.04 -0.09 -0.03 0.05 -0.02 0.03 0.00 0.00 0.00 31 6 0.00 0.01 0.00 -0.03 0.03 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.01 0.00 -0.01 -0.09 0.05 -0.37 -0.27 0.06 33 1 0.01 0.01 -0.00 0.04 0.06 -0.04 -0.22 -0.40 0.32 34 1 -0.02 0.00 -0.00 -0.08 0.04 -0.00 -0.00 0.02 0.01 35 1 -0.02 -0.02 -0.00 0.00 0.01 0.02 -0.01 0.01 0.03 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 -0.01 -0.03 -0.00 38 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.04 0.01 39 1 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 41 1 0.09 0.18 0.06 -0.05 -0.05 -0.21 -0.01 -0.02 -0.02 42 1 -0.32 -0.55 -0.22 0.01 0.07 0.19 0.01 0.01 0.01 43 1 0.34 0.56 0.22 0.12 -0.12 -0.25 -0.00 -0.02 -0.02 44 1 0.02 -0.02 -0.06 0.27 -0.08 -0.48 0.10 0.03 -0.02 45 1 -0.05 0.02 0.02 -0.43 0.29 0.24 -0.02 -0.02 0.01 46 1 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.02 -0.01 47 1 -0.00 -0.01 -0.02 0.01 -0.04 -0.04 0.00 -0.02 -0.01 48 1 -0.00 0.03 0.02 0.02 0.02 0.01 0.00 -0.03 -0.02 70 71 72 A A A Frequencies -- 965.1585 978.5977 996.4195 Red. masses -- 1.3119 1.3127 2.4257 Frc consts -- 0.7200 0.7407 1.4190 IR Inten -- 0.1682 0.1832 3.8800 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 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.02 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 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 0.01 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.03 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.12 0.08 0.03 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.09 0.15 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.12 -0.12 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.02 0.07 17 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.01 -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 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 0.04 0.10 0.02 0.00 0.01 0.00 -0.00 0.00 0.01 22 6 -0.05 -0.11 -0.03 -0.00 -0.01 0.00 -0.01 -0.01 0.05 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.01 0.00 0.04 0.10 0.02 0.04 -0.01 -0.02 25 6 -0.00 -0.01 -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 0.01 0.01 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 0.02 0.01 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.01 34 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.08 0.05 -0.00 35 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.24 0.41 0.37 36 1 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.07 -0.02 0.05 37 1 -0.25 -0.60 -0.11 0.00 0.00 -0.00 -0.00 -0.01 0.02 38 1 0.28 0.66 0.15 -0.01 -0.01 -0.00 0.01 -0.01 0.05 39 1 0.01 0.02 0.01 -0.26 -0.61 -0.14 0.05 -0.01 -0.00 40 1 -0.00 -0.01 -0.00 0.27 0.65 0.14 0.01 -0.02 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.05 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 44 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 -0.11 0.02 45 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.14 -0.07 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.13 0.13 47 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.43 -0.19 48 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.19 -0.30 -0.17 73 74 75 A A A Frequencies -- 1015.6860 1026.1915 1036.5230 Red. masses -- 3.0573 2.1488 2.8798 Frc consts -- 1.8583 1.3332 1.8229 IR Inten -- 16.0121 15.1816 3.6788 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 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.00 -0.00 -0.00 4 8 0.05 -0.04 0.00 0.05 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.00 -0.06 0.02 -0.02 -0.01 -0.02 0.00 -0.00 0.02 6 7 -0.07 0.10 -0.13 0.02 -0.00 0.01 -0.03 0.03 -0.05 7 7 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.01 -0.00 0.00 0.06 -0.02 -0.01 -0.02 -0.01 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 11 6 0.01 -0.05 0.06 0.00 -0.01 0.01 0.00 -0.03 0.03 12 6 0.01 -0.04 0.06 -0.02 -0.04 -0.07 0.02 0.01 0.00 13 6 0.11 0.21 -0.08 -0.01 0.13 0.11 -0.04 -0.03 -0.02 14 6 -0.08 0.02 -0.00 -0.10 0.07 0.04 0.00 -0.01 -0.01 15 6 0.01 -0.05 0.04 0.10 -0.01 -0.08 0.01 0.02 -0.01 16 6 0.00 -0.01 -0.01 -0.06 -0.00 0.09 0.00 -0.00 0.01 17 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.03 -0.00 -0.01 18 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -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 -0.00 0.00 0.00 -0.02 0.01 -0.02 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.14 -0.03 -0.13 22 6 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.11 0.01 0.17 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.15 -0.03 -0.13 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.01 0.16 26 6 -0.05 -0.03 -0.03 -0.00 -0.03 -0.00 0.00 0.01 -0.00 27 6 0.02 -0.04 0.12 0.01 0.03 -0.05 0.00 -0.01 0.00 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 -0.12 0.01 -0.03 0.06 -0.00 0.00 -0.01 30 6 0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 -0.02 -0.15 0.14 0.02 0.03 -0.02 -0.01 -0.06 0.06 33 1 0.01 -0.05 0.06 0.02 0.01 0.01 -0.03 -0.05 0.04 34 1 -0.20 0.10 0.05 0.13 -0.08 -0.01 0.01 -0.01 0.00 35 1 -0.26 -0.26 -0.07 -0.29 -0.24 -0.11 -0.01 -0.02 0.02 36 1 -0.03 0.03 -0.02 -0.07 0.03 -0.04 0.10 -0.03 0.02 37 1 0.00 0.01 0.00 0.00 0.01 -0.02 0.05 0.06 -0.42 38 1 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.40 0.15 0.12 39 1 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.08 0.07 -0.41 40 1 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.43 0.15 0.10 41 1 -0.15 -0.16 0.27 0.04 -0.01 -0.18 0.00 0.01 0.03 42 1 -0.03 0.11 -0.11 0.01 -0.02 0.06 -0.02 0.01 -0.01 43 1 -0.17 -0.07 0.31 0.08 0.01 -0.16 -0.00 -0.00 0.02 44 1 0.10 0.01 -0.17 -0.12 -0.15 -0.00 0.06 0.08 0.03 45 1 -0.27 -0.10 0.02 0.04 -0.12 -0.10 0.01 0.02 0.00 46 1 0.00 -0.13 -0.21 -0.15 -0.38 -0.11 -0.02 0.01 0.05 47 1 -0.06 -0.00 -0.16 -0.11 0.37 0.30 0.00 0.06 0.08 48 1 -0.06 0.26 0.13 -0.24 -0.29 -0.16 -0.01 -0.07 -0.03 76 77 78 A A A Frequencies -- 1040.4320 1063.5044 1078.2241 Red. masses -- 3.4850 2.3680 2.2605 Frc consts -- 2.2227 1.5780 1.5484 IR Inten -- 78.5746 30.1907 76.8224 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 0.00 0.01 -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 -0.06 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.01 0.02 -0.06 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 6 7 0.12 -0.15 0.22 -0.01 0.03 -0.04 -0.00 0.01 -0.01 7 7 -0.02 0.02 -0.03 0.01 -0.00 0.01 0.00 -0.00 0.00 8 7 -0.01 0.00 0.01 0.01 0.01 -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 -0.04 0.01 0.03 0.02 -0.01 0.01 0.00 -0.00 11 6 -0.01 0.15 -0.15 0.01 -0.06 0.07 0.00 -0.02 0.02 12 6 -0.04 -0.08 0.05 -0.02 0.03 -0.07 0.00 -0.01 -0.04 13 6 0.11 0.13 0.01 0.11 0.02 0.10 0.01 0.08 0.06 14 6 -0.04 0.01 -0.02 -0.02 0.02 -0.05 -0.02 -0.04 -0.01 15 6 -0.02 -0.04 0.05 -0.03 -0.06 0.08 -0.02 0.01 0.02 16 6 0.03 -0.00 -0.05 0.04 0.00 -0.09 0.13 0.00 -0.09 17 6 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.06 0.00 -0.06 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 0.01 -0.01 0.01 0.05 -0.03 0.04 -0.07 0.04 -0.06 21 6 0.04 -0.01 -0.04 0.03 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.03 0.01 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 0.03 -0.00 -0.03 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.03 0.00 0.04 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.03 -0.03 -0.03 0.02 -0.06 0.08 -0.00 -0.03 0.03 27 6 0.01 0.00 0.03 -0.05 0.06 -0.05 -0.01 0.02 -0.02 28 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.07 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.04 0.05 -0.05 -0.01 0.02 -0.02 31 6 0.00 0.00 0.01 0.03 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.04 0.27 -0.26 0.00 -0.03 0.05 0.00 -0.01 0.02 33 1 0.15 0.31 -0.25 -0.06 -0.12 0.10 -0.01 -0.03 0.03 34 1 -0.10 0.04 0.00 0.09 -0.04 -0.03 0.08 -0.07 -0.02 35 1 -0.12 -0.11 -0.06 0.04 0.04 -0.19 -0.19 -0.18 0.20 36 1 -0.01 0.01 -0.01 -0.25 0.11 -0.09 0.69 -0.29 0.25 37 1 0.01 0.02 -0.13 0.00 0.04 -0.14 0.02 -0.07 0.20 38 1 -0.12 0.05 0.01 -0.07 0.04 -0.04 0.03 -0.02 0.04 39 1 0.01 0.03 -0.11 -0.05 0.03 -0.08 0.08 -0.05 0.10 40 1 -0.14 0.05 0.03 -0.11 0.05 0.02 0.09 -0.03 -0.03 41 1 -0.07 -0.08 0.06 0.06 0.04 -0.28 0.05 0.00 -0.16 42 1 -0.00 0.03 -0.02 0.23 -0.14 0.05 0.07 -0.04 0.02 43 1 -0.05 -0.03 0.07 0.03 0.05 -0.18 0.03 0.02 -0.09 44 1 -0.13 -0.27 -0.20 -0.16 -0.13 0.06 -0.05 -0.08 -0.01 45 1 -0.21 -0.00 0.06 0.21 -0.07 -0.09 0.04 -0.05 -0.05 46 1 0.04 -0.01 -0.14 0.08 0.02 -0.19 0.01 0.06 0.05 47 1 -0.02 -0.10 -0.20 -0.02 -0.17 -0.30 0.00 -0.01 -0.00 48 1 0.01 0.26 0.13 0.04 0.40 0.21 0.03 0.04 0.03 79 80 81 A A A Frequencies -- 1112.1505 1122.5645 1134.7505 Red. masses -- 1.6900 2.3053 2.0965 Frc consts -- 1.2316 1.7116 1.5906 IR Inten -- 17.9823 13.1736 12.8028 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 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -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 0.01 -0.01 0.02 0.00 0.01 -0.06 0.04 -0.02 5 7 0.01 -0.01 0.00 0.00 -0.00 0.02 -0.02 0.02 -0.04 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 8 7 0.03 -0.02 0.02 0.02 -0.02 0.06 0.06 -0.03 0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 11 6 -0.00 0.02 -0.02 -0.00 0.02 -0.02 -0.00 -0.04 0.04 12 6 -0.01 0.02 0.05 0.00 0.01 0.02 -0.01 0.04 0.00 13 6 0.07 -0.02 -0.08 -0.08 -0.10 -0.04 0.15 -0.04 0.01 14 6 -0.02 -0.04 -0.02 -0.02 0.24 0.00 -0.04 -0.06 -0.08 15 6 0.01 0.05 -0.01 0.05 -0.14 0.03 -0.01 0.06 0.02 16 6 -0.05 -0.00 0.08 -0.02 -0.05 0.02 -0.07 -0.00 0.10 17 6 -0.00 0.01 -0.02 0.01 0.01 -0.05 -0.01 0.02 -0.05 18 6 -0.01 0.01 -0.02 -0.03 0.01 0.00 -0.02 0.00 0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.01 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.03 23 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.03 24 6 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.05 -0.02 0.01 25 6 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.00 0.01 -0.05 26 6 0.03 -0.03 0.03 0.01 0.02 0.00 -0.01 -0.00 -0.02 27 6 -0.07 0.06 -0.04 -0.01 0.00 -0.01 0.01 -0.02 0.04 28 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.05 -0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.01 30 6 -0.07 0.04 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 31 6 0.05 -0.04 0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.01 32 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.04 -0.02 33 1 0.02 0.03 -0.03 0.03 0.05 -0.04 -0.08 -0.12 0.08 34 1 -0.14 0.08 0.01 0.06 -0.01 0.00 -0.05 0.04 -0.01 35 1 0.00 -0.04 -0.10 0.10 0.29 -0.27 0.10 0.01 -0.37 36 1 0.09 -0.04 0.02 0.32 -0.11 0.11 0.23 -0.10 0.06 37 1 0.01 -0.01 0.05 0.06 -0.05 0.15 0.11 -0.09 0.24 38 1 -0.00 -0.00 0.01 -0.10 0.05 -0.02 -0.22 0.11 -0.07 39 1 0.02 -0.01 0.03 0.07 -0.06 0.14 0.13 -0.11 0.27 40 1 0.03 -0.01 -0.01 -0.05 0.04 -0.04 -0.20 0.11 -0.09 41 1 -0.04 0.06 -0.10 -0.00 0.03 0.02 -0.08 -0.04 0.17 42 1 0.68 -0.36 -0.05 0.04 -0.03 -0.00 -0.31 0.18 0.02 43 1 -0.29 0.01 0.37 -0.03 -0.00 0.05 0.12 0.00 -0.18 44 1 0.03 0.05 -0.01 0.09 0.13 0.05 -0.17 -0.19 -0.04 45 1 -0.08 -0.04 0.02 -0.05 -0.00 0.01 0.18 0.17 0.06 46 1 -0.03 -0.00 0.07 0.03 -0.30 -0.43 -0.02 0.05 0.06 47 1 0.01 0.08 0.10 -0.10 0.00 -0.26 0.01 0.03 0.05 48 1 -0.03 -0.10 -0.05 -0.11 0.29 0.14 -0.01 -0.01 0.00 82 83 84 A A A Frequencies -- 1142.2660 1158.2305 1170.9687 Red. masses -- 1.4658 1.6864 1.8463 Frc consts -- 1.1268 1.3329 1.4916 IR Inten -- 7.7763 45.6020 24.3472 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 -0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 4 8 -0.02 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 5 7 -0.01 0.01 -0.02 -0.04 0.03 -0.05 -0.06 -0.04 0.01 6 7 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.02 -0.00 -0.01 7 7 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.07 8 7 0.01 -0.02 0.06 -0.03 0.01 -0.01 -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 -0.11 0.07 -0.13 11 6 -0.00 -0.01 0.02 0.00 -0.05 0.06 0.09 -0.05 0.10 12 6 -0.00 0.02 0.01 0.01 0.00 -0.01 0.04 0.03 0.00 13 6 0.06 -0.03 -0.00 -0.01 -0.04 0.06 0.01 -0.02 -0.01 14 6 -0.03 0.02 -0.04 -0.02 0.02 0.04 -0.01 -0.00 0.01 15 6 0.01 0.00 0.02 0.02 -0.02 -0.01 0.01 0.00 -0.00 16 6 -0.02 -0.01 0.04 0.04 0.00 -0.05 0.01 0.00 -0.01 17 6 0.01 0.00 -0.02 0.00 -0.00 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 0.02 -0.06 0.01 -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 -0.00 -0.03 -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 -0.01 -0.00 0.05 -0.13 0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 0.02 -0.00 -0.03 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.00 29 6 -0.01 0.01 -0.00 0.03 -0.00 -0.03 -0.00 0.00 -0.00 30 6 0.01 -0.00 -0.00 -0.01 -0.02 0.05 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.00 0.00 32 1 0.01 0.02 -0.01 0.04 0.07 -0.04 -0.01 0.40 -0.43 33 1 -0.03 -0.05 0.03 -0.11 -0.15 0.11 0.61 0.41 -0.13 34 1 0.00 0.01 -0.01 0.16 -0.09 -0.02 -0.01 0.01 -0.00 35 1 0.04 0.04 -0.20 -0.06 -0.01 0.12 -0.02 -0.01 0.02 36 1 0.12 -0.04 0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.00 37 1 -0.15 0.11 -0.27 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 0.35 -0.18 0.15 -0.00 0.00 -0.01 -0.00 0.00 -0.00 39 1 -0.15 0.16 -0.41 -0.00 -0.00 0.01 -0.00 0.00 -0.00 40 1 0.51 -0.25 0.14 -0.04 0.02 -0.00 -0.00 0.00 -0.00 41 1 -0.04 -0.01 0.08 -0.20 -0.03 0.36 0.01 0.00 -0.01 42 1 -0.11 0.06 0.01 0.21 -0.10 -0.05 0.00 0.00 -0.00 43 1 0.04 0.00 -0.06 -0.27 -0.06 0.50 0.01 0.00 -0.03 44 1 -0.06 -0.07 -0.02 -0.16 -0.25 -0.08 0.07 0.06 0.00 45 1 0.07 0.08 0.03 0.24 0.33 0.11 0.07 0.06 0.01 46 1 0.00 -0.03 -0.06 -0.02 -0.08 -0.04 -0.01 -0.02 0.00 47 1 -0.02 0.02 -0.03 -0.02 0.04 0.02 -0.00 0.02 0.02 48 1 -0.03 0.05 0.03 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 85 86 87 A A A Frequencies -- 1186.5886 1200.5734 1211.3088 Red. masses -- 2.5730 1.2090 1.7488 Frc consts -- 2.1345 1.0267 1.5118 IR Inten -- 12.2355 7.9248 128.7503 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 0.00 -0.00 0.00 0.00 -0.04 0.01 0.02 3 9 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.03 -0.04 0.01 -0.00 -0.00 0.00 -0.04 0.02 -0.00 5 7 0.01 -0.01 0.04 0.00 -0.00 0.00 0.04 -0.04 0.05 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.02 7 7 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 8 7 0.06 -0.03 0.03 0.00 -0.00 0.01 -0.02 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 10 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 11 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 12 6 0.02 -0.04 -0.07 -0.00 0.00 -0.00 -0.02 0.03 -0.01 13 6 -0.13 0.13 0.15 0.00 0.00 0.00 0.07 -0.04 0.03 14 6 0.10 -0.04 -0.12 0.00 -0.00 -0.01 -0.05 -0.02 0.03 15 6 -0.10 0.02 0.04 -0.00 0.00 0.00 0.03 0.01 -0.01 16 6 -0.08 -0.00 0.08 -0.00 -0.00 0.01 0.03 0.01 -0.03 17 6 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.00 0.01 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 0.02 -0.01 0.00 0.01 -0.01 0.01 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 0.04 -0.02 -0.00 -0.00 0.00 -0.01 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 -0.01 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 0.02 -0.06 0.00 -0.00 -0.00 0.07 -0.03 -0.01 27 6 0.03 0.00 -0.04 -0.00 0.00 -0.00 -0.04 0.03 -0.02 28 6 0.04 -0.01 -0.03 0.00 -0.00 -0.00 0.07 -0.02 -0.05 29 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 30 6 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.02 -0.03 31 6 0.01 0.01 -0.03 0.00 -0.00 -0.00 0.09 -0.04 -0.04 32 1 -0.03 -0.03 0.00 -0.00 -0.01 0.01 -0.06 -0.13 0.11 33 1 0.13 0.12 -0.05 0.01 0.01 -0.01 0.14 0.18 -0.11 34 1 0.26 -0.14 -0.01 0.02 -0.01 -0.00 0.21 -0.09 -0.03 35 1 0.24 0.03 -0.45 0.01 0.01 -0.03 -0.00 0.06 0.08 36 1 0.05 -0.02 0.01 0.10 -0.04 0.05 0.02 -0.02 0.01 37 1 0.01 -0.01 0.04 -0.10 0.12 -0.41 0.00 -0.00 0.01 38 1 -0.03 0.01 0.00 0.57 -0.26 0.09 -0.04 0.02 -0.01 39 1 0.01 0.00 -0.02 0.10 -0.14 0.45 -0.02 0.02 -0.04 40 1 0.09 -0.03 0.01 -0.34 0.15 -0.03 0.01 -0.00 0.00 41 1 -0.08 -0.03 0.12 -0.02 -0.00 0.02 -0.39 -0.02 0.58 42 1 0.08 -0.04 -0.00 -0.01 0.00 0.00 -0.22 0.11 0.03 43 1 -0.16 -0.04 0.31 -0.00 0.00 0.00 -0.02 0.03 -0.03 44 1 0.09 0.09 0.05 0.01 0.01 0.01 0.07 0.19 0.12 45 1 -0.06 -0.17 -0.12 -0.01 -0.02 -0.01 -0.11 -0.34 -0.13 46 1 0.10 0.31 0.09 0.00 0.01 0.00 -0.04 -0.08 0.00 47 1 0.05 -0.22 -0.14 0.00 -0.00 -0.00 -0.00 0.06 0.06 48 1 0.18 0.13 0.07 0.00 0.00 0.00 -0.06 -0.04 -0.02 88 89 90 A A A Frequencies -- 1226.0782 1230.9460 1235.0228 Red. masses -- 2.0534 2.0634 2.5796 Frc consts -- 1.8187 1.8421 2.3182 IR Inten -- 39.3344 7.4083 14.0675 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 2 9 -0.06 0.02 0.04 0.01 -0.00 -0.01 -0.06 0.02 0.04 3 9 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 -0.02 -0.00 5 7 0.03 0.05 -0.03 0.07 0.02 0.02 -0.10 -0.00 -0.05 6 7 -0.06 -0.03 -0.00 -0.07 -0.02 -0.02 0.08 0.01 0.03 7 7 0.06 -0.03 0.06 0.04 -0.03 0.05 -0.03 0.03 -0.05 8 7 -0.01 -0.00 0.02 0.02 0.01 -0.06 0.02 0.01 -0.05 9 7 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.01 0.03 -0.02 0.00 0.02 -0.02 0.00 -0.02 0.02 11 6 0.01 0.00 0.00 0.01 0.03 -0.03 -0.00 -0.05 0.06 12 6 -0.01 -0.03 0.03 -0.04 -0.02 -0.00 0.06 0.01 0.02 13 6 -0.07 0.04 -0.05 0.01 0.00 0.02 -0.09 0.05 -0.07 14 6 0.03 0.01 -0.01 0.00 -0.02 0.03 0.04 -0.00 0.02 15 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 16 6 0.00 -0.01 0.02 -0.02 0.01 -0.02 -0.02 0.00 0.01 17 6 0.04 -0.02 0.03 -0.10 0.05 -0.05 -0.07 0.03 -0.04 18 6 0.03 -0.00 -0.02 -0.06 0.01 0.04 -0.04 0.01 0.02 19 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 20 6 -0.04 0.03 -0.05 0.09 -0.06 0.11 0.06 -0.04 0.07 21 6 -0.01 0.01 -0.00 0.04 -0.02 0.01 0.03 -0.01 0.00 22 6 0.01 -0.01 0.02 -0.02 0.02 -0.05 -0.01 0.01 -0.04 23 6 0.02 -0.01 0.01 -0.05 0.03 -0.04 -0.04 0.02 -0.03 24 6 0.02 -0.01 0.01 -0.06 0.03 -0.02 -0.04 0.02 -0.01 25 6 -0.02 0.01 -0.01 0.04 -0.02 0.04 0.03 -0.02 0.03 26 6 0.03 -0.03 0.04 -0.01 0.01 -0.01 0.01 -0.02 0.04 27 6 -0.05 0.03 -0.01 0.01 -0.01 -0.00 -0.04 0.03 -0.01 28 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.01 0.00 29 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 -0.01 0.05 30 6 0.00 0.02 -0.05 0.00 -0.00 0.01 0.01 0.01 -0.05 31 6 0.14 -0.05 -0.06 -0.02 0.01 0.01 0.14 -0.05 -0.08 32 1 0.15 0.45 -0.39 0.11 0.36 -0.32 -0.08 -0.29 0.26 33 1 -0.36 -0.34 0.17 -0.29 -0.24 0.10 0.23 0.15 -0.05 34 1 -0.14 0.06 0.02 0.03 -0.01 0.00 -0.31 0.16 0.04 35 1 -0.01 -0.03 0.03 0.05 0.04 -0.00 0.02 -0.03 0.01 36 1 -0.23 0.11 -0.11 0.50 -0.23 0.25 0.34 -0.15 0.18 37 1 -0.00 -0.00 0.04 0.02 0.00 -0.08 0.01 -0.00 -0.05 38 1 0.04 -0.03 0.03 -0.10 0.06 -0.08 -0.06 0.04 -0.05 39 1 0.05 -0.04 0.08 -0.11 0.09 -0.18 -0.08 0.06 -0.13 40 1 -0.04 0.02 -0.02 0.07 -0.04 0.05 0.05 -0.03 0.04 41 1 -0.15 0.02 0.15 0.03 -0.00 -0.04 -0.05 0.03 -0.00 42 1 -0.22 0.10 0.07 0.03 -0.02 -0.01 -0.23 0.10 0.07 43 1 -0.02 0.01 -0.01 -0.01 -0.00 0.02 -0.05 -0.00 0.08 44 1 -0.03 -0.11 -0.12 0.02 0.07 0.04 -0.05 -0.19 -0.16 45 1 -0.01 0.08 0.06 -0.10 -0.16 -0.05 0.15 0.33 0.13 46 1 0.02 0.04 0.00 -0.01 -0.01 0.02 0.01 0.06 0.04 47 1 0.00 -0.03 -0.03 0.01 0.00 0.03 0.01 -0.04 -0.00 48 1 0.03 0.02 0.01 -0.00 -0.02 -0.02 0.04 -0.02 -0.01 91 92 93 A A A Frequencies -- 1244.4044 1264.3855 1308.6344 Red. masses -- 2.6349 1.4773 4.0668 Frc consts -- 2.4041 1.3915 4.1034 IR Inten -- 7.2800 26.6709 28.7514 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 0.04 -0.01 -0.03 3 9 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.08 0.03 0.05 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 5 7 0.00 0.00 0.00 0.03 -0.01 0.02 -0.13 -0.04 -0.02 6 7 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.12 -0.07 0.02 7 7 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.10 -0.12 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 9 7 -0.07 0.05 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.21 -0.02 0.13 11 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.03 12 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.00 -0.01 13 6 -0.00 0.00 0.00 0.05 -0.03 0.02 0.01 0.01 -0.02 14 6 0.00 -0.01 0.00 -0.04 -0.02 0.01 -0.00 -0.00 -0.01 15 6 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.00 17 6 -0.04 0.02 -0.02 0.01 -0.01 0.00 0.01 -0.00 -0.00 18 6 -0.03 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.05 -0.03 0.03 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 6 -0.10 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.05 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.21 -0.13 0.19 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 0.01 -0.02 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.02 -0.09 -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 -0.03 -0.03 0.13 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.03 -0.01 -0.01 28 6 0.00 -0.00 0.00 0.04 -0.04 0.04 0.20 -0.07 -0.10 29 6 0.00 -0.00 0.00 0.03 -0.03 0.03 0.08 -0.02 -0.06 30 6 0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.09 0.07 -0.03 31 6 0.00 0.00 -0.01 0.02 0.04 -0.12 -0.09 0.01 0.09 32 1 0.00 0.01 -0.00 -0.02 -0.02 0.01 0.38 0.41 -0.25 33 1 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.17 0.13 -0.04 34 1 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.18 0.09 0.01 35 1 0.03 0.02 -0.03 0.08 0.13 0.00 -0.01 -0.01 0.01 36 1 0.23 -0.10 0.12 -0.04 0.02 -0.02 0.01 -0.00 -0.00 37 1 -0.25 0.20 -0.51 0.00 -0.00 0.02 -0.01 0.01 -0.02 38 1 -0.06 0.03 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 39 1 -0.06 0.08 -0.25 0.01 -0.01 0.02 0.01 -0.01 0.02 40 1 -0.48 0.25 -0.18 0.01 -0.01 0.00 0.03 -0.02 0.00 41 1 0.01 0.00 -0.02 0.29 0.04 -0.49 0.06 -0.02 -0.05 42 1 -0.02 0.01 0.00 -0.38 0.19 0.07 -0.20 0.14 -0.05 43 1 -0.01 -0.00 0.03 -0.28 -0.07 0.56 -0.15 0.07 0.05 44 1 0.00 0.00 0.00 -0.01 0.03 0.03 0.25 0.30 0.10 45 1 -0.00 -0.00 -0.00 -0.00 -0.11 -0.04 -0.03 0.01 -0.01 46 1 -0.00 0.00 0.01 -0.02 -0.06 -0.01 0.00 0.01 0.00 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 -0.00 0.01 0.01 48 1 0.00 -0.01 -0.00 -0.05 -0.01 -0.00 0.01 0.01 0.00 94 95 96 A A A Frequencies -- 1309.9529 1318.0177 1320.1676 Red. masses -- 3.9874 1.5458 1.4601 Frc consts -- 4.0314 1.5822 1.4993 IR Inten -- 17.7897 0.6218 18.8648 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 0.04 -0.01 -0.03 -0.00 0.00 0.00 0.01 -0.00 -0.01 3 9 -0.09 0.03 0.05 0.00 -0.00 -0.00 -0.01 0.00 0.01 4 8 0.02 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 5 7 0.08 0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 6 7 0.12 0.06 -0.01 -0.02 -0.01 -0.00 0.03 0.01 0.00 7 7 0.05 -0.08 0.11 -0.01 0.01 -0.01 0.01 -0.01 0.02 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 -0.18 0.02 -0.11 0.02 -0.00 0.01 -0.03 0.00 -0.01 11 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.03 0.01 0.01 0.01 0.02 0.01 -0.01 -0.03 -0.02 13 6 -0.01 -0.03 -0.05 0.02 -0.04 -0.01 -0.02 0.06 0.01 14 6 0.05 0.06 0.01 0.04 0.06 0.01 -0.07 -0.08 -0.04 15 6 -0.03 -0.00 -0.01 -0.03 0.01 -0.01 0.05 -0.01 0.02 16 6 -0.01 -0.00 0.01 -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 0.00 0.01 18 6 -0.00 -0.00 0.00 0.03 0.02 -0.09 0.02 0.01 -0.04 19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 0.10 -0.03 -0.06 0.05 -0.01 -0.04 21 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.02 0.01 -0.01 23 6 -0.00 0.00 0.00 -0.05 0.01 0.03 -0.03 0.01 0.03 24 6 0.00 -0.00 -0.00 -0.01 0.00 0.03 -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 -0.04 -0.03 0.14 0.01 -0.00 -0.00 -0.02 -0.00 0.02 27 6 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.01 28 6 0.21 -0.08 -0.10 -0.01 -0.00 0.01 0.03 -0.00 -0.02 29 6 0.08 -0.02 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.01 30 6 -0.10 0.07 -0.03 0.01 -0.00 -0.00 -0.01 0.01 0.00 31 6 -0.09 0.01 0.10 -0.00 0.01 -0.02 -0.01 -0.01 0.03 32 1 -0.32 -0.34 0.20 0.04 0.04 -0.02 -0.05 -0.05 0.02 33 1 -0.18 -0.13 0.06 0.03 0.02 -0.01 -0.04 -0.04 0.02 34 1 -0.22 0.11 0.02 0.16 -0.09 -0.02 -0.21 0.10 0.02 35 1 -0.21 -0.33 -0.07 -0.22 -0.36 -0.13 0.35 0.60 0.20 36 1 0.01 0.00 0.01 -0.05 0.01 0.02 -0.04 0.00 -0.00 37 1 -0.00 0.00 -0.01 0.11 -0.13 0.42 0.08 -0.09 0.27 38 1 0.00 -0.00 0.00 0.25 -0.12 0.03 0.19 -0.09 0.03 39 1 0.00 -0.00 0.00 -0.13 0.14 -0.38 -0.07 0.08 -0.24 40 1 0.01 -0.01 0.00 -0.41 0.18 -0.05 -0.24 0.10 -0.03 41 1 0.08 -0.01 -0.06 0.02 0.01 -0.04 -0.02 -0.02 0.04 42 1 -0.20 0.14 -0.06 -0.05 0.03 0.01 0.05 -0.02 -0.02 43 1 -0.16 0.08 0.03 -0.02 -0.01 0.05 0.02 0.01 -0.06 44 1 -0.19 -0.23 -0.07 -0.03 -0.04 -0.03 0.05 0.08 0.06 45 1 -0.03 -0.01 0.00 -0.01 -0.06 -0.02 0.01 0.10 0.03 46 1 0.02 0.08 0.02 0.01 0.07 0.00 -0.01 -0.11 -0.04 47 1 0.02 -0.06 -0.00 0.03 -0.09 -0.02 -0.06 0.14 0.01 48 1 0.09 -0.01 -0.01 0.09 -0.04 -0.02 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1349.1557 1352.3292 1364.4580 Red. masses -- 3.0287 2.5891 1.4326 Frc consts -- 3.2481 2.7897 1.5714 IR Inten -- 6.9892 4.6662 5.3270 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 3 9 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 4 8 0.02 -0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 5 7 0.11 -0.01 0.06 0.19 -0.01 0.10 0.03 0.02 0.03 6 7 -0.06 -0.01 -0.03 -0.10 -0.01 -0.04 -0.00 0.00 -0.00 7 7 -0.07 -0.00 -0.03 -0.12 -0.01 -0.06 -0.01 -0.01 0.00 8 7 0.02 0.03 -0.10 -0.01 -0.01 0.05 -0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 -0.00 0.02 0.04 -0.01 0.03 -0.01 0.00 -0.01 11 6 0.04 0.02 0.00 0.07 0.03 0.01 -0.01 0.01 -0.01 12 6 -0.04 0.01 -0.01 -0.06 0.01 -0.02 -0.08 -0.13 -0.07 13 6 -0.02 -0.01 0.01 -0.03 0.00 -0.00 0.05 0.01 0.01 14 6 0.00 0.00 0.06 -0.00 0.00 -0.03 0.01 0.02 0.01 15 6 -0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.02 0.01 16 6 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.00 0.01 17 6 0.08 -0.01 -0.03 -0.04 0.01 0.02 -0.00 0.00 -0.00 18 6 -0.06 -0.05 0.22 0.03 0.03 -0.11 0.00 0.00 -0.00 19 6 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 20 6 -0.11 0.05 0.00 0.06 -0.02 -0.01 0.00 -0.00 -0.00 21 6 0.01 0.02 -0.10 -0.01 -0.01 0.05 -0.00 -0.00 0.00 22 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 23 6 -0.11 0.01 0.15 0.06 -0.01 -0.08 0.00 -0.00 -0.00 24 6 0.07 -0.02 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 25 6 0.04 -0.01 -0.04 -0.02 0.01 0.02 -0.00 0.00 0.00 26 6 -0.01 0.01 -0.00 -0.02 0.00 0.01 0.01 -0.01 -0.01 27 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 28 6 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 29 6 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 31 6 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.00 32 1 0.03 0.02 0.00 0.04 0.02 0.01 -0.03 -0.05 0.02 33 1 0.14 0.11 -0.04 0.25 0.18 -0.06 0.01 0.03 -0.02 34 1 -0.24 0.13 0.03 -0.20 0.10 0.01 -0.04 0.02 0.00 35 1 0.03 -0.06 -0.18 0.02 0.09 0.11 -0.11 -0.16 -0.04 36 1 0.07 -0.01 -0.04 -0.04 0.01 0.02 0.00 0.00 0.00 37 1 0.10 -0.08 0.20 -0.05 0.04 -0.08 -0.00 0.00 0.00 38 1 0.49 -0.22 0.07 -0.24 0.11 -0.03 -0.01 0.00 -0.00 39 1 -0.01 0.08 -0.34 0.00 -0.04 0.17 -0.00 -0.00 0.00 40 1 -0.03 0.02 -0.06 -0.00 -0.01 0.03 -0.00 0.00 0.00 41 1 -0.02 -0.01 0.05 -0.00 -0.01 0.02 -0.01 0.00 -0.01 42 1 0.06 -0.03 -0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 43 1 0.03 -0.00 -0.03 0.02 0.01 -0.04 -0.01 0.00 0.01 44 1 -0.23 -0.28 -0.07 -0.41 -0.50 -0.14 0.25 0.47 0.35 45 1 0.16 0.12 0.04 0.27 0.23 0.08 0.27 0.60 0.21 46 1 -0.01 0.02 0.08 0.03 0.00 -0.04 -0.03 -0.03 -0.05 47 1 0.02 -0.02 0.06 -0.03 0.05 -0.02 0.05 -0.09 -0.05 48 1 0.01 0.00 -0.02 -0.01 0.03 0.02 0.03 -0.08 -0.02 100 101 102 A A A Frequencies -- 1376.1818 1391.2848 1393.2486 Red. masses -- 1.8696 1.3551 3.6854 Frc consts -- 2.0861 1.5454 4.2149 IR Inten -- 6.4979 13.0425 15.5910 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 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 5 7 0.01 0.01 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 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.00 -0.01 0.00 -0.01 0.03 0.03 0.03 -0.11 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 11 6 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 12 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.01 0.02 14 6 0.05 0.01 -0.16 -0.00 0.01 0.02 0.04 0.02 -0.09 15 6 0.02 -0.01 0.05 -0.00 -0.11 -0.09 0.01 -0.07 -0.02 16 6 -0.07 0.00 0.08 -0.01 0.00 -0.01 -0.06 -0.00 0.07 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 -0.03 0.01 0.01 -0.05 -0.04 -0.05 0.21 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 6 -0.06 0.00 0.09 -0.02 -0.00 0.04 0.09 0.01 -0.19 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 0.03 -0.01 -0.01 -0.14 0.05 0.03 23 6 -0.07 0.01 0.08 -0.03 0.01 0.03 0.13 -0.03 -0.13 24 6 0.01 0.01 -0.05 -0.01 0.01 -0.03 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 0.03 -0.02 -0.00 0.01 -0.00 -0.00 0.04 -0.02 -0.01 27 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.02 0.00 0.03 28 6 -0.00 0.00 0.00 -0.01 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 -0.01 -0.02 0.02 -0.03 32 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 33 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 34 1 0.22 -0.10 -0.02 -0.02 0.00 -0.00 0.05 -0.02 -0.00 35 1 -0.27 -0.02 0.82 -0.01 -0.03 -0.05 -0.21 -0.08 0.52 36 1 -0.01 0.00 -0.00 -0.03 0.01 -0.00 0.18 -0.07 0.03 37 1 -0.00 0.02 -0.09 -0.01 0.01 -0.04 0.04 -0.06 0.23 38 1 0.04 -0.01 -0.03 -0.03 0.02 -0.02 0.13 -0.08 0.09 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.00 0.03 40 1 0.05 -0.02 -0.02 0.01 -0.01 -0.00 -0.07 0.03 0.02 41 1 0.01 0.01 -0.05 -0.01 0.00 0.00 -0.00 0.00 -0.01 42 1 -0.08 0.04 0.00 -0.01 0.00 0.00 -0.05 0.02 0.01 43 1 -0.03 0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 44 1 -0.01 -0.01 -0.04 0.03 0.06 0.04 0.03 0.04 -0.01 45 1 0.05 0.02 0.01 0.03 0.07 0.02 0.04 -0.01 -0.00 46 1 0.08 0.00 -0.19 0.20 0.35 0.41 0.17 0.23 0.11 47 1 -0.08 0.08 -0.15 -0.21 0.34 0.41 -0.18 0.25 0.13 48 1 -0.01 0.00 0.05 0.01 0.53 0.11 0.01 0.28 0.09 103 104 105 A A A Frequencies -- 1403.3205 1405.7712 1439.6741 Red. masses -- 7.9167 5.5262 1.9618 Frc consts -- 9.1856 6.4343 2.3957 IR Inten -- 4.6886 20.4892 16.6425 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 4 8 -0.01 -0.00 0.01 -0.02 0.00 0.02 -0.03 -0.01 0.05 5 7 -0.01 -0.07 0.07 -0.00 0.08 -0.09 0.04 0.05 -0.02 6 7 -0.09 -0.09 0.05 0.12 0.12 -0.06 -0.02 -0.02 0.01 7 7 0.17 0.02 0.07 -0.20 -0.02 -0.08 -0.01 -0.00 -0.01 8 7 0.01 0.00 -0.01 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 0.11 0.16 -0.11 -0.13 -0.20 0.14 0.01 0.02 -0.02 11 6 -0.22 -0.03 -0.08 0.26 0.04 0.10 -0.01 -0.03 0.03 12 6 0.01 0.04 -0.02 -0.02 -0.03 0.02 -0.04 -0.03 0.04 13 6 0.02 -0.03 0.02 0.04 -0.01 -0.01 -0.03 0.08 -0.10 14 6 0.02 0.01 -0.06 0.00 0.01 -0.01 -0.01 -0.03 0.04 15 6 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.00 -0.01 16 6 -0.02 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.02 -0.00 -0.01 0.02 -0.01 -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 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 22 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 23 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 24 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 26 6 -0.23 0.15 -0.05 -0.11 0.07 -0.03 0.08 -0.03 -0.05 27 6 0.10 0.03 -0.22 0.04 0.03 -0.12 -0.08 0.03 0.02 28 6 0.10 -0.16 0.24 0.06 -0.10 0.15 0.02 -0.05 0.09 29 6 -0.21 0.13 -0.02 -0.10 0.07 -0.02 0.07 -0.01 -0.06 30 6 0.09 0.03 -0.20 0.05 0.02 -0.12 -0.06 0.03 0.01 31 6 0.12 -0.17 0.23 0.06 -0.09 0.14 -0.01 -0.02 0.07 32 1 -0.00 -0.20 0.22 0.00 0.26 -0.27 -0.01 -0.07 0.06 33 1 0.05 0.23 -0.23 -0.07 -0.29 0.28 0.08 0.05 -0.01 34 1 0.09 -0.04 0.01 0.22 -0.11 -0.01 0.62 -0.32 -0.05 35 1 -0.12 -0.06 0.24 -0.07 -0.05 0.07 0.19 0.17 -0.17 36 1 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.01 37 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 38 1 0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 41 1 -0.04 0.02 0.00 -0.02 0.03 -0.03 0.04 0.06 -0.21 42 1 0.08 -0.03 -0.05 -0.02 0.02 -0.03 -0.20 0.13 -0.05 43 1 -0.02 0.02 -0.01 -0.03 0.01 0.01 -0.02 0.05 -0.09 44 1 -0.03 -0.06 -0.11 0.12 0.19 0.14 0.06 -0.02 -0.31 45 1 0.24 0.01 -0.01 -0.30 -0.15 -0.04 0.24 0.02 0.07 46 1 0.04 0.04 -0.04 0.03 0.06 0.08 -0.04 -0.04 0.12 47 1 -0.04 0.04 -0.03 -0.04 0.06 0.07 0.02 -0.02 -0.02 48 1 0.00 0.02 0.02 -0.01 0.10 0.02 -0.11 0.03 -0.00 106 107 108 A A A Frequencies -- 1454.6240 1461.3688 1477.9484 Red. masses -- 1.4721 3.6881 1.0841 Frc consts -- 1.8352 4.6406 1.3952 IR Inten -- 28.1467 17.7066 6.1817 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 0.01 0.00 -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 -0.03 -0.06 0.03 -0.00 -0.00 0.00 0.02 0.03 -0.02 6 7 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 11 6 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.02 0.02 12 6 0.08 0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.01 0.00 13 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 14 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.02 16 6 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.00 -0.00 -0.00 0.04 -0.02 0.02 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.04 0.04 -0.10 0.01 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.02 -0.01 0.08 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.01 0.15 -0.10 0.17 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 -0.13 0.09 -0.15 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 -0.06 0.02 0.04 0.00 -0.00 0.00 24 6 0.00 -0.00 0.01 0.14 -0.09 0.15 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.14 0.09 -0.14 -0.00 0.00 -0.00 26 6 0.06 -0.01 -0.06 -0.02 0.00 0.02 0.01 -0.00 -0.01 27 6 -0.05 0.03 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 28 6 -0.00 -0.03 0.07 0.00 0.01 -0.02 -0.00 -0.00 0.01 29 6 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.00 -0.00 30 6 -0.03 0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.01 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.01 32 1 0.01 0.04 -0.03 0.00 0.00 -0.00 -0.01 -0.03 0.03 33 1 -0.05 -0.02 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.00 34 1 0.01 -0.02 -0.01 -0.02 0.00 -0.00 -0.01 0.02 0.01 35 1 0.03 0.03 -0.02 0.00 0.00 -0.03 -0.01 0.06 0.10 36 1 -0.00 0.00 -0.00 -0.09 0.05 -0.06 0.01 -0.00 0.01 37 1 -0.00 0.00 -0.02 -0.02 0.12 -0.49 0.00 -0.00 0.01 38 1 0.01 -0.00 -0.00 0.31 -0.11 -0.10 0.01 -0.00 0.00 39 1 -0.00 0.00 -0.02 -0.01 0.11 -0.47 0.00 -0.00 0.01 40 1 0.01 -0.00 -0.00 0.32 -0.12 -0.07 0.01 -0.00 0.00 41 1 -0.01 0.04 -0.08 0.00 -0.01 0.03 -0.01 0.00 -0.01 42 1 -0.15 0.09 -0.02 0.04 -0.03 0.01 -0.02 0.01 -0.00 43 1 -0.02 0.03 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.00 44 1 -0.32 -0.29 0.57 0.01 0.01 0.00 -0.01 -0.00 0.04 45 1 -0.52 0.35 0.02 0.01 0.00 0.00 -0.09 -0.02 -0.01 46 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.21 -0.32 -0.20 47 1 -0.01 0.01 -0.03 0.00 -0.00 0.02 0.27 -0.25 0.55 48 1 -0.03 -0.01 -0.00 0.02 0.01 0.00 0.50 0.28 0.07 109 110 111 A A A Frequencies -- 1479.7301 1483.2289 1490.2285 Red. masses -- 2.5451 1.1525 1.9780 Frc consts -- 3.2833 1.4938 2.5881 IR Inten -- 7.3189 3.7517 140.5812 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 0.01 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 4 8 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 -0.00 0.04 5 7 -0.11 -0.17 0.13 -0.00 -0.01 0.01 -0.02 -0.05 0.04 6 7 0.06 0.08 -0.05 0.00 0.00 -0.00 0.01 0.02 -0.01 7 7 0.05 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 8 7 0.00 -0.00 0.01 0.01 -0.00 0.00 -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 -0.06 -0.09 0.06 -0.00 -0.00 0.00 -0.01 -0.02 0.01 11 6 0.02 0.11 -0.10 0.00 0.01 -0.01 0.00 0.03 -0.03 12 6 -0.01 0.05 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 13 6 -0.01 0.01 0.02 0.00 0.01 -0.03 0.02 0.06 -0.14 14 6 -0.01 -0.00 -0.01 0.02 0.01 -0.03 -0.02 -0.02 0.02 15 6 -0.01 0.01 -0.01 0.03 0.02 -0.03 -0.02 -0.01 0.00 16 6 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.02 0.02 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 0.00 -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 0.03 -0.00 -0.04 -0.03 0.00 0.04 -0.09 0.00 0.11 27 6 -0.03 0.01 0.00 0.02 -0.01 0.00 0.05 -0.03 0.01 28 6 0.00 -0.02 0.04 0.00 0.01 -0.04 0.02 0.03 -0.10 29 6 0.03 -0.00 -0.03 -0.02 0.00 0.02 -0.06 0.01 0.05 30 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.04 -0.02 -0.02 31 6 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.01 -0.04 32 1 0.04 0.21 -0.20 0.00 0.01 -0.01 0.01 0.04 -0.04 33 1 -0.21 -0.08 -0.03 -0.01 -0.00 -0.00 -0.04 -0.01 -0.02 34 1 -0.07 0.05 0.01 0.14 -0.08 -0.01 0.58 -0.30 -0.05 35 1 0.01 0.03 0.02 -0.04 -0.03 0.09 0.10 0.12 -0.06 36 1 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.02 37 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 38 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.02 0.00 41 1 0.00 0.02 -0.06 0.01 -0.02 0.03 0.04 -0.05 0.04 42 1 -0.06 0.05 -0.02 0.06 -0.04 0.02 0.16 -0.11 0.03 43 1 0.01 0.02 -0.05 0.00 -0.01 0.03 0.01 -0.03 0.05 44 1 0.05 -0.01 -0.41 -0.05 -0.05 0.06 -0.13 -0.14 0.13 45 1 0.66 0.05 0.04 -0.04 0.09 0.02 -0.03 0.31 0.09 46 1 -0.09 -0.13 -0.02 -0.30 -0.30 0.52 0.12 0.09 -0.27 47 1 0.10 -0.10 0.17 0.24 -0.33 -0.10 -0.08 0.14 0.17 48 1 0.12 0.11 0.03 -0.44 0.31 0.06 0.29 -0.08 -0.02 112 113 114 A A A Frequencies -- 1514.2172 1533.1804 1553.3029 Red. masses -- 3.6414 3.5253 8.3167 Frc consts -- 4.9192 4.8823 11.8226 IR Inten -- 6.2632 232.9637 29.6370 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 -0.04 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.02 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.02 -0.01 8 7 0.03 -0.02 0.05 0.00 -0.00 0.00 -0.29 0.17 -0.25 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 -0.02 -0.03 0.03 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.01 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 13 6 -0.00 0.01 -0.02 0.03 -0.03 0.03 0.02 -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 0.05 -0.11 -0.00 0.00 0.00 0.34 -0.25 0.42 17 6 -0.21 0.06 0.01 0.00 -0.00 -0.00 -0.13 0.04 0.01 18 6 0.27 -0.09 0.01 -0.00 0.00 0.00 0.14 -0.03 -0.03 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 20 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.03 -0.02 -0.01 21 6 0.02 0.01 -0.09 0.00 -0.00 0.00 0.01 -0.01 0.04 22 6 -0.09 0.04 0.00 0.00 -0.00 -0.00 0.02 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 0.02 -0.11 25 6 -0.16 0.07 -0.02 0.00 -0.00 -0.00 -0.07 0.02 0.02 26 6 -0.01 0.00 0.01 -0.10 0.11 -0.12 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.07 -0.02 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.16 -0.06 -0.08 0.00 -0.00 0.01 29 6 -0.00 0.00 0.00 -0.05 0.06 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.11 -0.02 0.21 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.19 -0.08 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.07 -0.06 33 1 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.05 0.06 -0.03 34 1 0.11 -0.05 -0.00 0.04 -0.02 0.00 -0.13 0.07 -0.00 35 1 0.01 -0.00 0.05 -0.06 -0.05 0.05 0.06 0.06 -0.37 36 1 0.15 -0.12 0.23 0.00 0.00 -0.00 -0.03 -0.02 0.07 37 1 0.12 -0.11 0.24 -0.00 0.00 -0.00 -0.02 0.01 -0.06 38 1 0.37 -0.18 0.09 -0.00 0.00 -0.00 0.08 -0.03 -0.03 39 1 0.18 -0.14 0.30 -0.00 0.00 -0.00 0.10 -0.07 0.15 40 1 0.43 -0.20 0.09 -0.01 0.00 -0.00 0.15 -0.08 0.06 41 1 0.01 -0.00 -0.01 0.28 0.02 -0.42 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.32 -0.13 -0.14 0.01 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.31 0.04 -0.51 0.00 -0.00 -0.00 44 1 -0.02 -0.02 0.01 0.00 0.03 0.09 0.02 0.02 -0.02 45 1 0.00 0.05 0.02 -0.08 -0.01 -0.01 -0.01 -0.10 -0.03 46 1 0.04 0.04 -0.06 -0.01 -0.00 0.01 -0.06 -0.05 0.14 47 1 -0.04 0.05 -0.03 0.01 -0.01 0.02 0.06 -0.07 0.08 48 1 0.01 -0.08 -0.02 0.01 0.02 0.01 -0.03 0.20 0.05 115 116 117 A A A Frequencies -- 1556.0704 1571.0880 1616.2890 Red. masses -- 4.3691 4.0819 7.2900 Frc consts -- 6.2331 5.9363 11.2205 IR Inten -- 78.6379 11.4529 0.1514 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 -0.13 -0.08 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.06 -0.10 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.17 -0.11 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.02 0.01 -0.02 -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 0.00 -0.00 -0.00 10 6 0.12 0.21 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.28 0.18 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.01 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 0.03 -0.02 0.03 -0.02 0.02 -0.04 0.06 -0.04 0.05 17 6 -0.01 0.00 0.00 -0.16 0.05 0.00 -0.07 0.01 0.02 18 6 0.01 -0.00 -0.00 0.26 -0.11 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 -0.16 0.10 -0.16 -0.28 0.05 0.29 21 6 0.00 -0.00 0.00 -0.01 -0.03 0.13 0.09 0.01 -0.23 22 6 0.00 0.00 -0.00 0.15 -0.06 -0.01 -0.23 0.08 0.09 23 6 -0.00 -0.00 0.01 -0.14 0.07 -0.07 0.22 -0.04 -0.26 24 6 0.00 0.00 -0.01 0.03 -0.04 0.13 -0.07 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.02 -0.03 0.22 -0.07 -0.11 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.01 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.42 0.40 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.33 -0.40 0.24 0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.01 0.00 -0.00 35 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.02 0.01 -0.07 36 1 -0.00 -0.00 0.01 0.14 -0.09 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.01 -0.19 0.16 -0.42 0.23 -0.13 0.18 38 1 0.00 -0.00 -0.00 -0.35 0.18 -0.12 0.25 -0.15 0.19 39 1 0.01 -0.01 0.01 -0.10 0.12 -0.35 -0.21 0.13 -0.20 40 1 0.01 -0.01 0.00 -0.26 0.14 -0.10 -0.20 0.13 -0.20 41 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.11 0.10 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.00 45 1 0.10 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 -0.00 -0.00 0.01 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 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1658.1849 1674.1619 1685.2653 Red. masses -- 7.6423 6.1047 8.0322 Frc consts -- 12.3806 10.0812 13.4407 IR Inten -- 15.2049 87.4524 6.8199 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 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 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 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 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 0.01 -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 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 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 -0.12 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.13 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.12 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.14 0.11 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.24 -0.13 0.13 -0.00 0.00 -0.00 26 6 -0.30 0.17 0.01 0.00 -0.00 -0.00 0.04 0.08 -0.24 27 6 0.18 -0.06 -0.10 -0.00 -0.00 0.00 -0.14 -0.07 0.36 28 6 -0.28 0.18 -0.05 0.00 0.00 -0.00 -0.01 0.14 -0.32 29 6 0.39 -0.21 -0.02 -0.00 0.00 0.00 -0.03 -0.05 0.16 30 6 -0.20 0.08 0.07 0.00 0.00 -0.00 0.12 0.07 -0.33 31 6 0.20 -0.16 0.10 -0.00 -0.00 0.00 0.03 -0.16 0.34 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 0.08 -0.04 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.01 0.01 0.02 -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 -0.03 0.09 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.13 -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 -0.33 0.13 0.04 0.00 -0.00 -0.00 41 1 -0.01 -0.10 0.25 0.00 0.00 -0.00 0.28 -0.02 -0.32 42 1 -0.45 0.23 0.07 0.00 -0.00 0.00 -0.01 -0.07 0.17 43 1 -0.08 0.12 -0.17 -0.00 -0.00 0.00 -0.25 0.02 0.28 44 1 0.01 0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 45 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 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 0.01 -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 -- 2319.1197 3060.6803 3094.2145 Red. masses -- 12.6679 1.0359 1.0597 Frc consts -- 40.1420 5.7175 5.9776 IR Inten -- 137.2786 35.2129 20.1724 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 -0.38 0.24 -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 0.05 -0.01 -0.05 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 0.53 -0.34 0.50 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 0.01 -0.00 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 -0.00 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 0.05 -0.03 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 0.01 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 0.40 -0.15 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.24 0.68 46 1 0.00 -0.00 -0.00 -0.45 0.30 -0.10 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.47 0.32 -0.10 0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3107.2184 3159.1603 3166.9643 Red. masses -- 1.0842 1.1028 1.1057 Frc consts -- 6.1671 6.4846 6.5341 IR Inten -- 4.3370 32.3608 3.2802 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 -0.04 0.05 -0.06 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.07 0.05 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.01 -0.00 0.00 0.04 0.05 -0.06 0.01 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 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 0.78 -0.56 0.23 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 0.00 -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 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.57 -0.42 0.15 45 1 0.00 0.02 -0.05 0.00 0.00 -0.00 -0.05 -0.21 0.64 46 1 -0.07 0.05 -0.02 0.04 -0.01 -0.01 -0.07 0.05 -0.02 47 1 -0.04 -0.03 0.01 -0.57 -0.39 0.10 -0.04 -0.03 0.01 48 1 0.00 0.02 -0.05 0.00 -0.20 0.68 0.00 0.01 -0.03 127 128 129 A A A Frequencies -- 3169.6508 3196.0600 3206.5759 Red. masses -- 1.1030 1.0874 1.0884 Frc consts -- 6.5291 6.5446 6.5936 IR Inten -- 15.6325 9.9604 3.9851 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.08 0.03 -0.03 -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 -0.07 0.02 0.03 0.00 -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 -0.00 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 0.09 -0.07 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.77 -0.26 -0.31 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.11 -0.06 0.47 0.00 0.00 -0.02 39 1 -0.00 0.00 0.00 0.05 -0.02 -0.02 0.75 -0.25 -0.29 40 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 -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 0.06 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 -0.01 -0.02 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.67 -0.46 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.32 0.23 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.02 -0.10 0.34 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3214.9425 3218.3279 3222.9677 Red. masses -- 1.0959 1.0886 1.0953 Frc consts -- 6.6735 6.6433 6.7031 IR Inten -- 15.0695 4.8592 4.4272 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 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 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 0.05 -0.04 0.03 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.43 0.15 0.17 -0.00 0.00 0.00 0.05 -0.02 -0.02 38 1 -0.19 -0.10 0.84 -0.00 -0.00 0.00 0.02 0.01 -0.09 39 1 -0.05 0.02 0.02 -0.00 0.00 0.00 -0.47 0.16 0.18 40 1 -0.02 -0.01 0.09 -0.00 -0.00 0.00 -0.19 -0.10 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 -0.55 0.43 -0.27 -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 -- 3232.1667 3244.1920 3252.3440 Red. masses -- 1.0971 1.0966 1.0974 Frc consts -- 6.7526 6.8000 6.8392 IR Inten -- 3.9925 6.7816 10.5416 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 -0.02 -0.00 -0.01 -0.08 -0.01 -0.03 11 6 -0.00 0.00 -0.00 -0.06 0.03 -0.06 0.02 -0.01 0.02 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 -0.00 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 0.01 0.02 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.04 0.03 -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 0.23 0.01 0.10 0.88 0.05 0.40 33 1 0.00 -0.00 0.00 0.61 -0.34 0.66 -0.16 0.09 -0.17 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 -0.00 0.00 -0.00 0.03 -0.02 0.02 42 1 -0.07 -0.25 0.70 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.48 -0.38 0.24 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.01 -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 -- 3252.9156 3273.7356 3670.6872 Red. masses -- 1.0910 1.0947 1.0662 Frc consts -- 6.8015 6.9124 8.4642 IR Inten -- 7.1174 3.0991 466.2681 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 -0.06 5 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.01 -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 -0.06 0.05 -0.03 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 -0.03 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.01 -0.00 0.01 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 -0.08 -0.42 0.90 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 -0.50 -0.15 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 0.73 -0.56 0.38 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.02 0.01 -0.01 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 -- 7607.99553******************** X 0.07451 0.97277 -0.21945 Y -0.51615 0.22591 0.82617 Z 0.85325 0.05172 0.51893 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01138 0.00345 0.00311 Rotational constants (GHZ): 0.23722 0.07178 0.06478 Zero-point vibrational energy 939243.2 (Joules/Mol) 224.48451 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.73 31.47 38.63 46.54 47.59 (Kelvin) 67.30 87.45 98.58 111.81 121.87 154.05 198.85 216.14 227.41 254.01 274.85 295.82 318.97 331.60 367.67 398.91 407.70 418.07 432.50 457.30 487.05 554.81 564.48 581.21 585.86 593.25 637.68 667.65 671.01 684.08 751.49 779.73 794.35 818.30 822.97 823.69 836.87 894.79 917.90 931.78 953.03 962.29 999.23 1003.40 1025.18 1039.43 1044.80 1095.29 1106.44 1121.93 1129.01 1136.84 1179.91 1189.10 1210.67 1233.87 1258.47 1263.38 1265.03 1282.24 1334.28 1338.24 1365.33 1388.00 1388.65 1407.98 1433.63 1461.35 1476.46 1491.33 1496.95 1530.15 1551.32 1600.14 1615.12 1632.65 1643.47 1666.44 1684.76 1707.24 1727.36 1742.80 1764.05 1771.06 1776.92 1790.42 1819.17 1882.83 1884.73 1896.33 1899.43 1941.13 1945.70 1963.15 1980.02 2001.75 2004.57 2019.07 2022.59 2071.37 2092.88 2102.58 2126.44 2129.00 2134.04 2144.11 2178.62 2205.90 2234.86 2238.84 2260.45 2325.48 2385.76 2408.75 2424.72 3336.70 4403.64 4451.88 4470.59 4545.33 4556.56 4560.42 4598.42 4613.55 4625.59 4630.46 4637.13 4650.37 4667.67 4679.40 4680.22 4710.18 5281.30 Zero-point correction= 0.357739 (Hartree/Particle) Thermal correction to Energy= 0.384349 Thermal correction to Enthalpy= 0.385293 Thermal correction to Gibbs Free Energy= 0.297121 Sum of electronic and zero-point Energies= -1794.921993 Sum of electronic and thermal Energies= -1794.895383 Sum of electronic and thermal Enthalpies= -1794.894439 Sum of electronic and thermal Free Energies= -1794.982611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.183 102.013 185.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.920 Vibrational 239.405 96.051 104.540 Vibration 1 0.593 1.987 7.711 Vibration 2 0.593 1.985 6.457 Vibration 3 0.593 1.984 6.049 Vibration 4 0.594 1.983 5.680 Vibration 5 0.594 1.983 5.636 Vibration 6 0.595 1.979 4.949 Vibration 7 0.597 1.973 4.432 Vibration 8 0.598 1.969 4.196 Vibration 9 0.599 1.964 3.948 Vibration 10 0.601 1.960 3.779 Vibration 11 0.606 1.944 3.321 Vibration 12 0.614 1.915 2.829 Vibration 13 0.618 1.902 2.669 Vibration 14 0.621 1.894 2.573 Vibration 15 0.628 1.871 2.365 Vibration 16 0.634 1.852 2.218 Vibration 17 0.640 1.832 2.082 Vibration 18 0.648 1.808 1.945 Vibration 19 0.652 1.794 1.875 Vibration 20 0.666 1.753 1.692 Vibration 21 0.678 1.716 1.551 Vibration 22 0.682 1.704 1.513 Vibration 23 0.687 1.691 1.471 Vibration 24 0.693 1.673 1.414 Vibration 25 0.704 1.640 1.321 Vibration 26 0.719 1.599 1.219 Vibration 27 0.754 1.501 1.017 Vibration 28 0.760 1.487 0.991 Vibration 29 0.769 1.462 0.948 Vibration 30 0.772 1.455 0.937 Vibration 31 0.776 1.443 0.918 Vibration 32 0.803 1.376 0.817 Vibration 33 0.822 1.330 0.754 Vibration 34 0.824 1.325 0.748 Vibration 35 0.832 1.304 0.722 Vibration 36 0.877 1.201 0.605 Vibration 37 0.897 1.157 0.561 Vibration 38 0.907 1.135 0.540 Vibration 39 0.925 1.099 0.507 Vibration 40 0.928 1.092 0.500 Vibration 41 0.929 1.091 0.499 Vibration 42 0.938 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.215825-136 -136.665898 -314.684860 Total V=0 0.762776D+28 27.882397 64.201592 Vib (Bot) 0.229931-152 -152.638403 -351.462912 Vib (Bot) 1 0.178192D+02 1.250887 2.880275 Vib (Bot) 2 0.946995D+01 0.976348 2.248123 Vib (Bot) 3 0.771183D+01 0.887157 2.042756 Vib (Bot) 4 0.640044D+01 0.806210 1.856367 Vib (Bot) 5 0.625772D+01 0.796416 1.833816 Vib (Bot) 6 0.442091D+01 0.645511 1.486345 Vib (Bot) 7 0.339701D+01 0.531097 1.222896 Vib (Bot) 8 0.301068D+01 0.478665 1.102166 Vib (Bot) 9 0.265110D+01 0.423427 0.974976 Vib (Bot) 10 0.242957D+01 0.385530 0.887715 Vib (Bot) 11 0.191408D+01 0.281960 0.649236 Vib (Bot) 12 0.147191D+01 0.167882 0.386563 Vib (Bot) 13 0.134970D+01 0.130237 0.299882 Vib (Bot) 14 0.127984D+01 0.107157 0.246738 Vib (Bot) 15 0.113902D+01 0.056532 0.130171 Vib (Bot) 16 0.104731D+01 0.020074 0.046222 Vib (Bot) 17 0.967694D+00 -0.014262 -0.032840 Vib (Bot) 18 0.891592D+00 -0.049834 -0.114747 Vib (Bot) 19 0.854393D+00 -0.068343 -0.157364 Vib (Bot) 20 0.761729D+00 -0.118199 -0.272164 Vib (Bot) 21 0.694435D+00 -0.158369 -0.364657 Vib (Bot) 22 0.677278D+00 -0.169233 -0.389673 Vib (Bot) 23 0.657915D+00 -0.181830 -0.418679 Vib (Bot) 24 0.632441D+00 -0.198980 -0.458168 Vib (Bot) 25 0.592204D+00 -0.227529 -0.523904 Vib (Bot) 26 0.549043D+00 -0.260394 -0.599579 Vib (Bot) 27 0.467026D+00 -0.330659 -0.761370 Vib (Bot) 28 0.456828D+00 -0.340247 -0.783448 Vib (Bot) 29 0.439942D+00 -0.356605 -0.821113 Vib (Bot) 30 0.435406D+00 -0.361105 -0.831475 Vib (Bot) 31 0.428332D+00 -0.368219 -0.847856 Vib (Bot) 32 0.389042D+00 -0.410004 -0.944068 Vib (Bot) 33 0.365308D+00 -0.437341 -1.007014 Vib (Bot) 34 0.362775D+00 -0.440362 -1.013971 Vib (Bot) 35 0.353123D+00 -0.452075 -1.040940 Vib (Bot) 36 0.308384D+00 -0.510908 -1.176409 Vib (Bot) 37 0.291811D+00 -0.534899 -1.231649 Vib (Bot) 38 0.283671D+00 -0.547185 -1.259939 Vib (Bot) 39 0.270941D+00 -0.567125 -1.305854 Vib (Bot) 40 0.268540D+00 -0.570992 -1.314757 Vib (Bot) 41 0.268169D+00 -0.571591 -1.316137 Vib (Bot) 42 0.261546D+00 -0.582452 -1.341144 Vib (V=0) 0.812629D+12 11.909892 27.423540 Vib (V=0) 1 0.183262D+02 1.263072 2.908331 Vib (V=0) 2 0.998314D+01 0.999267 2.300897 Vib (V=0) 3 0.822802D+01 0.915295 2.107546 Vib (V=0) 4 0.691994D+01 0.840102 1.934407 Vib (V=0) 5 0.677766D+01 0.831080 1.913632 Vib (V=0) 6 0.494909D+01 0.694526 1.599204 Vib (V=0) 7 0.393361D+01 0.594792 1.369558 Vib (V=0) 8 0.355192D+01 0.550463 1.267487 Vib (V=0) 9 0.319784D+01 0.504857 1.162476 Vib (V=0) 10 0.298049D+01 0.474287 1.092087 Vib (V=0) 11 0.247831D+01 0.394155 0.907575 Vib (V=0) 12 0.205452D+01 0.312710 0.720042 Vib (V=0) 13 0.193934D+01 0.287653 0.662346 Vib (V=0) 14 0.187404D+01 0.272780 0.628099 Vib (V=0) 15 0.174393D+01 0.241530 0.556144 Vib (V=0) 16 0.166054D+01 0.220249 0.507142 Vib (V=0) 17 0.158923D+01 0.201188 0.463252 Vib (V=0) 18 0.152222D+01 0.182478 0.420171 Vib (V=0) 19 0.148994D+01 0.173170 0.398738 Vib (V=0) 20 0.141117D+01 0.149579 0.344419 Vib (V=0) 21 0.135571D+01 0.132167 0.304325 Vib (V=0) 22 0.134185D+01 0.127703 0.294047 Vib (V=0) 23 0.132635D+01 0.122658 0.282430 Vib (V=0) 24 0.130621D+01 0.116014 0.267133 Vib (V=0) 25 0.127505D+01 0.105528 0.242987 Vib (V=0) 26 0.124260D+01 0.094330 0.217202 Vib (V=0) 27 0.118419D+01 0.073421 0.169057 Vib (V=0) 28 0.117727D+01 0.070875 0.163197 Vib (V=0) 29 0.116599D+01 0.066696 0.153574 Vib (V=0) 30 0.116301D+01 0.065582 0.151009 Vib (V=0) 31 0.115838D+01 0.063852 0.147025 Vib (V=0) 32 0.113352D+01 0.054431 0.125332 Vib (V=0) 33 0.111923D+01 0.048921 0.112644 Vib (V=0) 34 0.111774D+01 0.048342 0.111311 Vib (V=0) 35 0.111212D+01 0.046153 0.106271 Vib (V=0) 36 0.108745D+01 0.036410 0.083838 Vib (V=0) 37 0.107892D+01 0.032991 0.075965 Vib (V=0) 38 0.107486D+01 0.031354 0.072195 Vib (V=0) 39 0.106869D+01 0.028852 0.066434 Vib (V=0) 40 0.106755D+01 0.028388 0.065367 Vib (V=0) 41 0.106738D+01 0.028317 0.065203 Vib (V=0) 42 0.106428D+01 0.027054 0.062294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.261313D+08 7.417161 17.078645 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000002213 -0.000000484 2 9 -0.000000809 -0.000000630 0.000000370 3 9 0.000000055 0.000002809 0.000000391 4 8 0.000000228 0.000000752 -0.000000008 5 7 -0.000001554 0.000000619 0.000000900 6 7 -0.000001509 0.000000863 0.000000767 7 7 -0.000002125 0.000001680 0.000001560 8 7 0.000000652 -0.000000840 -0.000000257 9 7 0.000001888 -0.000000156 -0.000001069 10 6 -0.000001708 0.000001723 0.000001184 11 6 -0.000001960 0.000000836 0.000001268 12 6 -0.000000947 0.000000006 0.000000565 13 6 -0.000000210 0.000000208 0.000000246 14 6 0.000000176 -0.000000600 -0.000000235 15 6 0.000000963 -0.000000325 -0.000000601 16 6 0.000000171 -0.000001059 -0.000000401 17 6 0.000000501 -0.000002217 -0.000000633 18 6 0.000000767 -0.000001474 -0.000000489 19 6 0.000001896 -0.000000510 -0.000000766 20 6 0.000000879 -0.000001120 -0.000000698 21 6 0.000000876 -0.000001684 -0.000000936 22 6 0.000000952 -0.000001417 -0.000000789 23 6 0.000001333 -0.000000567 -0.000000992 24 6 0.000001450 0.000000012 -0.000000993 25 6 0.000001034 -0.000000234 -0.000000634 26 6 -0.000000577 0.000000789 0.000000284 27 6 -0.000000074 0.000001488 0.000000379 28 6 -0.000000366 0.000002037 0.000000482 29 6 -0.000000869 0.000001719 0.000000632 30 6 -0.000000966 0.000000700 0.000000796 31 6 -0.000001095 0.000000469 0.000000541 32 1 -0.000001900 0.000001991 0.000001356 33 1 -0.000002093 0.000000882 0.000001271 34 1 0.000000297 0.000000417 -0.000000081 35 1 -0.000000100 -0.000001003 -0.000000097 36 1 0.000000438 -0.000002819 -0.000000658 37 1 0.000000681 -0.000002402 -0.000000708 38 1 0.000001137 -0.000001965 -0.000000845 39 1 0.000001697 0.000000607 -0.000000792 40 1 0.000001215 0.000000167 -0.000000617 41 1 0.000000189 0.000001848 0.000000221 42 1 -0.000000827 0.000002006 0.000000757 43 1 -0.000001243 0.000000406 0.000000783 44 1 -0.000001353 -0.000000572 0.000000652 45 1 -0.000000932 -0.000000518 0.000000432 46 1 0.000001338 0.000000120 -0.000000693 47 1 0.000001323 -0.000000857 -0.000000855 48 1 0.000000907 0.000000031 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002819 RMS 0.000001083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000332 RMS 0.000000048 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 --- 0.00154 0.00206 0.00229 0.00303 0.00412 Eigenvalues --- 0.00672 0.00734 0.00876 0.01332 0.01416 Eigenvalues --- 0.01475 0.01577 0.01676 0.01719 0.01811 Eigenvalues --- 0.01818 0.01955 0.01972 0.02208 0.02238 Eigenvalues --- 0.02272 0.02316 0.02348 0.02451 0.02492 Eigenvalues --- 0.02606 0.02650 0.02800 0.02832 0.03254 Eigenvalues --- 0.03609 0.03641 0.03809 0.04200 0.04237 Eigenvalues --- 0.04409 0.04527 0.04637 0.04798 0.05036 Eigenvalues --- 0.05282 0.05708 0.06168 0.06560 0.07122 Eigenvalues --- 0.07638 0.07808 0.07934 0.08078 0.09267 Eigenvalues --- 0.10168 0.10742 0.10753 0.11137 0.11432 Eigenvalues --- 0.11448 0.11580 0.11750 0.11762 0.11936 Eigenvalues --- 0.12622 0.13145 0.14566 0.15344 0.15459 Eigenvalues --- 0.16206 0.17136 0.17192 0.17675 0.17986 Eigenvalues --- 0.18299 0.18718 0.19202 0.19282 0.19449 Eigenvalues --- 0.19622 0.19887 0.20367 0.21354 0.21491 Eigenvalues --- 0.22418 0.22705 0.23159 0.23199 0.24382 Eigenvalues --- 0.26345 0.26865 0.27687 0.28456 0.29126 Eigenvalues --- 0.30201 0.31010 0.31438 0.32721 0.33993 Eigenvalues --- 0.34342 0.34708 0.34741 0.34821 0.34881 Eigenvalues --- 0.35003 0.35160 0.35397 0.36114 0.36260 Eigenvalues --- 0.36287 0.36563 0.36657 0.36848 0.36914 Eigenvalues --- 0.37017 0.37131 0.37521 0.37891 0.38440 Eigenvalues --- 0.38714 0.40644 0.40941 0.41590 0.41641 Eigenvalues --- 0.43151 0.43985 0.44805 0.46353 0.47021 Eigenvalues --- 0.47268 0.47846 0.48218 0.48291 0.48912 Eigenvalues --- 0.49192 0.51577 0.51921 0.52549 0.53493 Eigenvalues --- 0.57178 0.60800 1.20618 Angle between quadratic step and forces= 73.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29735 -0.00000 0.00000 -0.00000 -0.00000 3.29735 R2 3.23742 0.00000 0.00000 0.00000 0.00000 3.23742 R3 2.57082 -0.00000 0.00000 -0.00000 -0.00000 2.57082 R4 2.54244 0.00000 0.00000 0.00000 0.00000 2.54244 R5 2.65983 0.00000 0.00000 0.00000 0.00000 2.65983 R6 1.83884 0.00000 0.00000 0.00000 0.00000 1.83884 R7 2.56796 -0.00000 0.00000 -0.00000 -0.00000 2.56796 R8 2.55217 -0.00000 0.00000 -0.00000 -0.00000 2.55217 R9 2.73126 -0.00000 0.00000 -0.00000 -0.00000 2.73126 R10 2.50550 0.00000 0.00000 0.00000 0.00000 2.50550 R11 2.56846 -0.00000 0.00000 -0.00000 -0.00000 2.56846 R12 2.49775 0.00000 0.00000 0.00000 0.00000 2.49775 R13 2.46841 0.00000 0.00000 0.00000 0.00000 2.46841 R14 2.60564 -0.00000 0.00000 -0.00000 -0.00000 2.60564 R15 2.20878 -0.00000 0.00000 -0.00000 -0.00000 2.20878 R16 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R17 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 R18 2.92912 -0.00000 0.00000 0.00000 0.00000 2.92912 R19 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R20 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R21 2.95391 0.00000 0.00000 0.00000 0.00000 2.95391 R22 2.87264 0.00000 0.00000 0.00000 0.00000 2.87264 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83462 0.00000 0.00000 0.00000 0.00000 2.83462 R25 2.06801 -0.00000 0.00000 -0.00000 -0.00000 2.06801 R26 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R27 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59866 -0.00000 0.00000 0.00000 0.00000 2.59866 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00000 -0.00000 2.76619 R32 2.69204 0.00000 0.00000 0.00000 0.00000 2.69204 R33 2.65284 -0.00000 0.00000 -0.00000 -0.00000 2.65284 R34 2.65143 -0.00000 0.00000 -0.00000 -0.00000 2.65143 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R37 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R38 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R39 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R40 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R41 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R42 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63834 -0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62063 0.00000 0.00000 0.00000 0.00000 2.62063 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R48 2.62829 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R49 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R50 2.61803 -0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55910 -0.00000 0.00000 -0.00000 -0.00000 1.55910 A2 1.86095 -0.00000 0.00000 -0.00000 -0.00000 1.86095 A3 1.91419 -0.00000 0.00000 -0.00000 -0.00000 1.91419 A4 2.10303 -0.00000 0.00000 -0.00000 -0.00000 2.10303 A5 2.26252 0.00000 0.00000 0.00000 0.00000 2.26252 A6 1.77508 0.00000 0.00000 0.00000 0.00000 1.77508 A7 1.77928 -0.00000 0.00000 0.00000 0.00000 1.77928 A8 1.95581 0.00000 0.00000 0.00000 0.00000 1.95581 A9 2.02357 -0.00000 0.00000 -0.00000 -0.00000 2.02357 A10 2.11383 0.00000 0.00000 -0.00000 -0.00000 2.11383 A11 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A12 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14071 -0.00000 0.00000 0.00000 0.00000 2.14071 A14 2.20983 -0.00000 0.00000 -0.00000 -0.00000 2.20983 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A17 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A18 1.93067 -0.00000 0.00000 -0.00000 -0.00000 1.93067 A19 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A20 1.89345 0.00000 0.00000 0.00000 0.00000 1.89345 A21 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A22 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A23 1.86364 0.00000 0.00000 0.00000 0.00000 1.86364 A24 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A25 1.91174 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A26 1.93164 -0.00000 0.00000 -0.00000 -0.00000 1.93164 A27 1.93625 -0.00000 0.00000 -0.00000 -0.00000 1.93625 A28 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A29 1.88255 -0.00000 0.00000 -0.00000 -0.00000 1.88255 A30 1.92277 -0.00000 0.00000 0.00000 0.00000 1.92277 A31 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A32 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A33 1.92283 -0.00000 0.00000 -0.00000 -0.00000 1.92283 A34 1.93500 -0.00000 0.00000 -0.00000 -0.00000 1.93500 A35 1.93144 -0.00000 0.00000 -0.00000 -0.00000 1.93144 A36 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A37 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A38 1.88870 0.00000 0.00000 0.00000 0.00000 1.88870 A39 1.98619 -0.00000 0.00000 0.00000 0.00000 1.98619 A40 2.13309 -0.00000 0.00000 0.00000 0.00000 2.13309 A41 2.16388 0.00000 0.00000 -0.00000 -0.00000 2.16388 A42 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A43 2.10362 -0.00000 0.00000 -0.00000 -0.00000 2.10362 A44 2.24688 -0.00000 0.00000 0.00000 0.00000 2.24688 A45 1.99111 -0.00000 0.00000 -0.00000 -0.00000 1.99111 A46 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A47 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11581 -0.00000 0.00000 -0.00000 -0.00000 2.11581 A49 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A50 2.06998 0.00000 0.00000 0.00000 0.00000 2.06998 A51 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A52 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A53 2.07578 -0.00000 0.00000 -0.00000 -0.00000 2.07578 A54 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A55 2.10161 0.00000 0.00000 0.00000 0.00000 2.10161 A56 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A57 2.09651 0.00000 0.00000 -0.00000 -0.00000 2.09651 A58 2.09960 0.00000 0.00000 -0.00000 -0.00000 2.09960 A59 2.08707 -0.00000 0.00000 0.00000 0.00000 2.08707 A60 2.09422 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A61 2.08850 -0.00000 0.00000 -0.00000 -0.00000 2.08850 A62 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A63 2.11023 0.00000 0.00000 0.00000 0.00000 2.11024 A64 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A65 2.09334 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A66 2.10348 0.00000 0.00000 -0.00000 -0.00000 2.10348 A67 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A68 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A69 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A70 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A71 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A72 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A73 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A74 2.13713 -0.00000 0.00000 -0.00000 -0.00000 2.13713 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A78 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A79 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A80 2.08137 -0.00000 0.00000 0.00000 0.00000 2.08137 A81 2.08167 -0.00000 0.00000 -0.00000 -0.00000 2.08167 A82 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14315 -0.00000 0.00000 -0.00000 -0.00000 3.14315 D1 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D2 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D3 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D4 -3.12017 0.00000 0.00000 0.00000 0.00000 -3.12017 D5 1.19114 0.00000 0.00000 0.00000 0.00000 1.19114 D6 -0.91959 -0.00000 0.00000 -0.00000 -0.00000 -0.91959 D7 -3.02092 0.00000 0.00000 0.00000 0.00000 -3.02092 D8 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D9 3.07040 0.00000 0.00000 0.00000 0.00000 3.07040 D10 -0.01209 -0.00000 0.00000 -0.00000 -0.00000 -0.01209 D11 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D12 -3.06312 -0.00000 0.00000 -0.00000 -0.00000 -3.06312 D13 0.08906 0.00000 0.00000 0.00000 0.00000 0.08906 D14 -1.57677 0.00000 0.00000 -0.00000 -0.00000 -1.57677 D15 2.56217 0.00000 0.00000 -0.00000 -0.00000 2.56216 D16 0.52141 -0.00000 0.00000 -0.00000 -0.00000 0.52141 D17 1.46582 -0.00000 0.00000 -0.00000 -0.00000 1.46582 D18 -0.67842 0.00000 0.00000 -0.00000 -0.00000 -0.67842 D19 -2.71918 -0.00000 0.00000 -0.00000 -0.00000 -2.71918 D20 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D21 3.12913 -0.00000 0.00000 -0.00000 -0.00000 3.12913 D22 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D25 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D26 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D27 -3.13804 0.00000 0.00000 -0.00000 -0.00000 -3.13804 D28 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D29 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D30 0.95587 -0.00000 0.00000 -0.00000 -0.00000 0.95586 D31 3.07587 0.00000 0.00000 -0.00000 -0.00000 3.07587 D32 -1.08535 -0.00000 0.00000 -0.00000 -0.00000 -1.08535 D33 3.08414 -0.00000 0.00000 -0.00000 -0.00000 3.08414 D34 -1.07904 0.00000 0.00000 -0.00000 -0.00000 -1.07904 D35 1.04293 -0.00000 0.00000 -0.00000 -0.00000 1.04293 D36 -1.10985 -0.00000 0.00000 -0.00000 -0.00000 -1.10985 D37 1.01015 0.00000 0.00000 -0.00000 -0.00000 1.01015 D38 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D39 -1.01261 0.00000 0.00000 0.00000 0.00000 -1.01261 D40 1.12687 0.00000 0.00000 0.00000 0.00000 1.12687 D41 -3.09767 0.00000 0.00000 0.00000 0.00000 -3.09767 D42 -3.12573 -0.00000 0.00000 0.00000 0.00000 -3.12573 D43 -0.98625 -0.00000 0.00000 0.00000 0.00000 -0.98625 D44 1.07240 -0.00000 0.00000 0.00000 0.00000 1.07240 D45 1.04749 0.00000 0.00000 0.00000 0.00000 1.04749 D46 -3.09622 0.00000 0.00000 0.00000 0.00000 -3.09622 D47 -1.03757 0.00000 0.00000 0.00000 0.00000 -1.03757 D48 -0.03479 -0.00000 0.00000 0.00000 0.00000 -0.03479 D49 -3.13752 -0.00000 0.00000 -0.00000 -0.00000 -3.13752 D50 2.03930 0.00000 0.00000 0.00000 0.00000 2.03930 D51 -1.06343 0.00000 0.00000 0.00000 0.00000 -1.06343 D52 -2.13359 -0.00000 0.00000 0.00000 0.00000 -2.13359 D53 1.04686 -0.00000 0.00000 -0.00000 -0.00000 1.04686 D54 1.01427 0.00000 0.00000 0.00000 0.00000 1.01427 D55 3.11222 0.00000 0.00000 0.00000 0.00000 3.11222 D56 -1.07508 0.00000 0.00000 0.00000 0.00000 -1.07508 D57 -1.12993 -0.00000 0.00000 0.00000 0.00000 -1.12992 D58 0.96802 -0.00000 0.00000 0.00000 0.00000 0.96803 D59 3.06391 -0.00000 0.00000 0.00000 0.00000 3.06391 D60 3.08607 -0.00000 0.00000 0.00000 0.00000 3.08607 D61 -1.09917 -0.00000 0.00000 0.00000 0.00000 -1.09917 D62 0.99672 -0.00000 0.00000 0.00000 0.00000 0.99672 D63 2.30832 -0.00000 0.00000 -0.00000 -0.00000 2.30832 D64 -0.84121 -0.00000 0.00000 0.00000 0.00000 -0.84120 D65 -1.82755 -0.00000 0.00000 -0.00000 -0.00000 -1.82755 D66 1.30611 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-0.00000 -0.00000 3.13928 D85 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D86 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D87 -3.12745 -0.00000 0.00000 0.00000 0.00000 -3.12745 D88 0.00891 -0.00000 0.00000 0.00000 0.00000 0.00891 D89 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D90 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D91 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D92 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D93 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D94 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13530 0.00000 0.00000 0.00000 0.00000 -3.13530 D99 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D100 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D101 -3.10467 -0.00000 0.00000 -0.00000 -0.00000 -3.10467 D102 0.02630 -0.00000 0.00000 -0.00000 -0.00000 0.02630 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 3.13106 -0.00000 0.00000 0.00000 0.00000 3.13106 D105 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D106 3.10359 0.00000 0.00000 0.00000 0.00000 3.10359 D107 -3.12658 -0.00000 0.00000 -0.00000 -0.00000 -3.12658 D108 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D109 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00972 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D112 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D113 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D114 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D115 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D116 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D117 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D121 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D122 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D123 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.753799D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7449 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7132 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3454 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9731 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3506 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4453 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3259 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3592 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3218 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3062 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3788 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1688 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0822 -DE/DX = 0.0 ! ! R18 R(12,13) 1.55 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0927 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5631 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5201 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5286 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0943 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0925 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3752 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4638 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4246 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4038 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4031 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0858 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4041 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4027 -DE/DX = 0.0 ! ! R40 R(24,25) 1.385 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0846 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3958 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3869 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3854 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0841 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.33 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6243 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6749 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.4946 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6327 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7047 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9451 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0596 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9418 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1133 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9433 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7294 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.6534 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6141 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.1666 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0078 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.624 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6191 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7952 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4866 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7959 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4494 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7788 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5662 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5349 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6746 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9392 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.6337 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8624 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.1668 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1259 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.0248 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1701 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.8674 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6634 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5678 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.2779 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2147 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8005 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.217 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9811 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7261 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5287 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7368 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.082 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6803 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2352 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2269 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.172 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6009 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9936 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.07 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9333 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9269 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4135 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6589 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1211 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2983 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5806 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9898 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6625 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3476 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9076 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1519 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9395 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5205 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4054 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0388 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9448 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6337 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4187 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6695 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.882 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4484 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2111 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2554 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5334 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2289 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5169 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.254 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2709 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5956 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1279 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9147 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0895 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0292 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5587 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2653 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7725 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.2473 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -52.6889 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.086 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5576 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.9209 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6929 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9137 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.5038 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.1028 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.3425 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.8012 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8746 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.9854 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.8708 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.7974 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2701 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2862 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1234 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6708 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4822 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8459 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2171 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7967 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4323 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8941 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.7669 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.2341 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.1859 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.7083 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -61.8245 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.7555 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.5899 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.8773 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.4572 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.018 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.5648 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.4832 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0909 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -56.5081 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.4439 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.017 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.4001 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4482 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9932 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7665 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8435 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9298 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.2458 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9808 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.1132 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.3169 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5977 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7399 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4638 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.5491 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8186 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.9777 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.1077 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.2572 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.1975 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.7107 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 74.8346 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.4045 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0502 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4482 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8684 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4893 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.9309 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2486 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8992 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.3607 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.4915 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5477 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1124 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3068 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0331 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6266 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0116 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2295 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8676 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1575 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8576 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1898 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5104 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9983 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0732 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2959 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6292 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9259 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0196 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1491 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9446 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0044 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6397 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9012 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2659 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8845 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5071 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.005 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3966 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2932 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.8227 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.1397 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0237 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9437 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0312 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.557 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3555 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9605 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0507 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0482 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8615 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0288 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.899 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8797 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0095 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.1365 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0067 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.7367 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8665 -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 0.386573D+01 0.982569D+01 0.327750D+02 x -0.369211D+01 -0.938441D+01 -0.313030D+02 y 0.271833D+00 0.690931D+00 0.230470D+01 z -0.111276D+01 -0.282836D+01 -0.943441D+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 0.333936D+03 0.494841D+02 0.550585D+02 aniso 0.267840D+03 0.396898D+02 0.441608D+02 xx 0.361984D+03 0.536404D+02 0.596830D+02 yx -0.616676D+02 -0.913819D+01 -0.101676D+02 yy 0.235924D+03 0.349603D+02 0.388985D+02 zx 0.439182D+02 0.650801D+01 0.724114D+01 zy -0.102650D+03 -0.152112D+02 -0.169247D+02 zz 0.403899D+03 0.598517D+02 0.665940D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.92571288 -15.72208961 2.72343715 9 -5.24995197 -20.51407373 3.52483803 9 2.37091293 -18.14819560 -2.92170805 8 -6.51892192 -16.50075010 -3.29508788 7 -7.37816703 -21.81512086 -3.31301089 7 -8.27744902 -21.51692721 -5.69980846 7 -5.17549719 -24.49563175 -5.59951965 7 -11.26586207 -14.64184760 -1.70518682 7 -19.32655124 -9.81337207 -12.65511523 6 -6.89375097 -23.17146625 -6.97472139 6 -5.53153739 -23.57678718 -3.30437186 6 -8.27205087 -20.21824368 -1.28551499 6 -6.64197509 -17.80390402 -0.97962875 6 -7.81137736 -16.07947278 1.11427373 6 -6.27105311 -13.65696292 1.43582044 6 -10.50606028 -15.44986220 0.49999907 6 -15.03448336 -14.67711962 0.50037322 6 -13.83319743 -14.19938842 -1.75389191 6 -18.39090363 -10.56625605 -10.80135593 6 -15.02068321 -13.27915105 -4.07657613 6 -17.65832866 -13.09700728 -4.29381850 6 -18.77039598 -12.20947172 -6.48710546 6 -17.25405112 -11.48119486 -8.53916005 6 -14.61653045 -11.66356913 -8.34694989 6 -13.52389746 -12.55203912 -6.14079474 6 -3.95040476 -18.54197756 -0.29937767 6 -1.95299117 -17.96826921 -1.92359182 6 0.48235632 -18.72513250 -1.32030252 6 1.04005297 -20.05546669 0.86793486 6 -0.93246927 -20.63923215 2.50387317 6 -3.36355853 -19.88038384 1.89723347 1 -7.15133562 -23.43734450 -8.98419654 1 -4.53646072 -24.12397700 -1.60352333 1 -8.20692087 -15.84886884 -3.62223812 1 -7.79039582 -17.13667627 2.89150817 1 -17.00774925 -14.44535382 0.97074524 1 -18.86068374 -13.67544187 -2.73500079 1 -20.81080709 -12.08018360 -6.63726584 1 -13.44260816 -11.10316939 -9.93153178 1 -11.48408784 -12.68199250 -5.98986065 1 -2.32099788 -16.94908345 -3.65879808 1 2.96780479 -20.61746029 1.27091841 1 -0.61182814 -21.67761207 4.24049156 1 -8.29444892 -21.30756041 0.46853973 1 -10.21310864 -19.69625049 -1.75676288 1 -6.18153573 -12.62785305 -0.35150979 1 -7.12180109 -12.42817534 2.85999479 1 -4.34124691 -14.09358041 2.02935207 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.386573D+01 0.982569D+01 0.327750D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.386573D+01 0.982569D+01 0.327750D+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 0.333936D+03 0.494841D+02 0.550585D+02 aniso 0.267840D+03 0.396898D+02 0.441608D+02 xx 0.383755D+03 0.568666D+02 0.632726D+02 yx -0.685501D+02 -0.101581D+02 -0.113024D+02 yy 0.216631D+03 0.321014D+02 0.357176D+02 zx 0.576774D+02 0.854691D+01 0.950972D+01 zy -0.740853D+02 -0.109783D+02 -0.122150D+02 zz 0.401421D+03 0.594844D+02 0.661854D+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,-2.9377661023,8.03246847 81,6.7029904597\F,-2.0257512518,10.8001842875,2.8798142023\F,2.3434551 48,9.5234465566,-0.0779204722\O,1.1144896475,8.3957831417,4.4106758726 \N,1.1375739685,11.1728504883,5.0454320557\N,2.1968488395,10.902026825 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