Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-36833.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= 36835. 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=toluene) ---------------------------------------------------------------------- 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=13,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00611 SCF Done: E(RM06L) = -1795.28017438 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59564 -24.54699 -24.53352 -18.99496 -14.28011 Alpha occ. eigenvalues -- -14.21622 -14.21369 -14.19397 -14.18257 -10.16115 Alpha occ. eigenvalues -- -10.15691 -10.15521 -10.15099 -10.12726 -10.12560 Alpha occ. eigenvalues -- -10.11991 -10.11636 -10.11342 -10.10863 -10.10522 Alpha occ. eigenvalues -- -10.10504 -10.10322 -10.09721 -10.09651 -10.09532 Alpha occ. eigenvalues -- -10.09126 -10.09011 -10.08720 -10.08697 -10.08187 Alpha occ. eigenvalues -- -10.06909 -7.94980 -5.86124 -5.85711 -5.85320 Alpha occ. eigenvalues -- -1.21698 -1.20843 -1.04351 -1.01761 -0.95470 Alpha occ. eigenvalues -- -0.87449 -0.87082 -0.84892 -0.84692 -0.81270 Alpha occ. eigenvalues -- -0.79783 -0.78794 -0.77254 -0.74991 -0.73881 Alpha occ. eigenvalues -- -0.72906 -0.71032 -0.70427 -0.64567 -0.63516 Alpha occ. eigenvalues -- -0.61800 -0.60263 -0.59905 -0.58676 -0.57572 Alpha occ. eigenvalues -- -0.56453 -0.56098 -0.53365 -0.52984 -0.51331 Alpha occ. eigenvalues -- -0.50570 -0.50436 -0.49403 -0.48172 -0.47035 Alpha occ. eigenvalues -- -0.45992 -0.45080 -0.44366 -0.44048 -0.43235 Alpha occ. eigenvalues -- -0.43042 -0.42328 -0.41943 -0.41413 -0.40835 Alpha occ. eigenvalues -- -0.40731 -0.40478 -0.40047 -0.39598 -0.39338 Alpha occ. eigenvalues -- -0.38296 -0.38072 -0.37720 -0.37011 -0.35804 Alpha occ. eigenvalues -- -0.35491 -0.35237 -0.34664 -0.34156 -0.33665 Alpha occ. eigenvalues -- -0.32947 -0.32737 -0.32653 -0.31725 -0.31479 Alpha occ. eigenvalues -- -0.30555 -0.29953 -0.28903 -0.27518 -0.27013 Alpha occ. eigenvalues -- -0.26581 -0.25901 -0.25664 -0.24941 -0.24570 Alpha occ. eigenvalues -- -0.23646 -0.22526 -0.21919 Alpha virt. eigenvalues -- -0.09321 -0.06623 -0.05123 -0.04666 -0.03077 Alpha virt. eigenvalues -- -0.02147 -0.01912 -0.00095 0.00455 0.02477 Alpha virt. eigenvalues -- 0.05308 0.06193 0.07194 0.07914 0.08550 Alpha virt. eigenvalues -- 0.09575 0.09874 0.10732 0.11159 0.11364 Alpha virt. eigenvalues -- 0.12299 0.12447 0.12741 0.13619 0.14325 Alpha virt. eigenvalues -- 0.14412 0.14641 0.15020 0.15689 0.15955 Alpha virt. eigenvalues -- 0.16552 0.16803 0.17094 0.18220 0.19134 Alpha virt. eigenvalues -- 0.19975 0.20285 0.20637 0.21141 0.21613 Alpha virt. eigenvalues -- 0.22827 0.23486 0.24078 0.24481 0.25337 Alpha virt. eigenvalues -- 0.26445 0.28019 0.28274 0.29172 0.29771 Alpha virt. eigenvalues -- 0.30925 0.31254 0.32171 0.33018 0.34281 Alpha virt. eigenvalues -- 0.35611 0.36518 0.37470 0.37933 0.39094 Alpha virt. eigenvalues -- 0.40368 0.41368 0.42911 0.44926 0.46369 Alpha virt. eigenvalues -- 0.46996 0.47846 0.48780 0.49180 0.49798 Alpha virt. eigenvalues -- 0.50297 0.51204 0.51717 0.51901 0.52315 Alpha virt. eigenvalues -- 0.53226 0.53519 0.53632 0.54263 0.54659 Alpha virt. eigenvalues -- 0.55091 0.55608 0.55978 0.56462 0.56667 Alpha virt. eigenvalues -- 0.56755 0.57336 0.57612 0.58207 0.58411 Alpha virt. eigenvalues -- 0.58906 0.59309 0.59717 0.60115 0.60759 Alpha virt. eigenvalues -- 0.61732 0.61959 0.63048 0.63497 0.63804 Alpha virt. eigenvalues -- 0.64510 0.64962 0.65087 0.65514 0.66902 Alpha virt. eigenvalues -- 0.68342 0.68700 0.69482 0.70184 0.71398 Alpha virt. eigenvalues -- 0.71517 0.71808 0.72492 0.73336 0.74407 Alpha virt. eigenvalues -- 0.74900 0.75245 0.75868 0.76255 0.76714 Alpha virt. eigenvalues -- 0.77493 0.77816 0.78082 0.78625 0.79275 Alpha virt. eigenvalues -- 0.79426 0.79958 0.80144 0.81188 0.81237 Alpha virt. eigenvalues -- 0.81810 0.82798 0.83149 0.83592 0.84030 Alpha virt. eigenvalues -- 0.84522 0.84935 0.85627 0.86339 0.86432 Alpha virt. eigenvalues -- 0.86872 0.87138 0.87752 0.88052 0.89274 Alpha virt. eigenvalues -- 0.90233 0.90937 0.91768 0.92232 0.92536 Alpha virt. eigenvalues -- 0.93921 0.94201 0.94750 0.96486 0.96694 Alpha virt. eigenvalues -- 0.98356 0.98748 1.00221 1.00618 1.00931 Alpha virt. eigenvalues -- 1.03360 1.03871 1.05182 1.06999 1.08464 Alpha virt. eigenvalues -- 1.09079 1.10035 1.10316 1.10785 1.12538 Alpha virt. eigenvalues -- 1.13075 1.13754 1.15345 1.16114 1.16485 Alpha virt. eigenvalues -- 1.17303 1.18810 1.19150 1.19972 1.20105 Alpha virt. eigenvalues -- 1.20822 1.22351 1.23138 1.25397 1.25720 Alpha virt. eigenvalues -- 1.26631 1.27226 1.27753 1.28139 1.29326 Alpha virt. eigenvalues -- 1.30101 1.31260 1.32505 1.32980 1.33029 Alpha virt. eigenvalues -- 1.33434 1.33581 1.34124 1.34393 1.35118 Alpha virt. eigenvalues -- 1.35822 1.37000 1.38051 1.38858 1.39790 Alpha virt. eigenvalues -- 1.41012 1.42214 1.42919 1.43885 1.44731 Alpha virt. eigenvalues -- 1.46134 1.46299 1.47160 1.48267 1.48619 Alpha virt. eigenvalues -- 1.49858 1.50955 1.52198 1.53560 1.54187 Alpha virt. eigenvalues -- 1.54744 1.55996 1.58666 1.60722 1.60867 Alpha virt. eigenvalues -- 1.61511 1.63883 1.65500 1.67330 1.67520 Alpha virt. eigenvalues -- 1.68892 1.72452 1.72746 1.73363 1.73732 Alpha virt. eigenvalues -- 1.75236 1.75577 1.76426 1.77249 1.78084 Alpha virt. eigenvalues -- 1.78366 1.79019 1.79840 1.80624 1.81000 Alpha virt. eigenvalues -- 1.81822 1.82065 1.82921 1.84346 1.84818 Alpha virt. eigenvalues -- 1.85427 1.86056 1.86624 1.88010 1.88208 Alpha virt. eigenvalues -- 1.89043 1.90084 1.90951 1.91269 1.91708 Alpha virt. eigenvalues -- 1.92048 1.92123 1.92372 1.92980 1.93582 Alpha virt. eigenvalues -- 1.94343 1.95894 1.96409 1.96562 1.97410 Alpha virt. eigenvalues -- 1.98106 1.99421 2.01079 2.01098 2.02534 Alpha virt. eigenvalues -- 2.03369 2.04162 2.04938 2.05842 2.06369 Alpha virt. eigenvalues -- 2.07185 2.07553 2.08438 2.08792 2.10428 Alpha virt. eigenvalues -- 2.10679 2.11655 2.13076 2.14428 2.15101 Alpha virt. eigenvalues -- 2.15823 2.17280 2.20227 2.21365 2.22398 Alpha virt. eigenvalues -- 2.22816 2.24152 2.24600 2.26089 2.26569 Alpha virt. eigenvalues -- 2.26850 2.27685 2.28635 2.29635 2.30390 Alpha virt. eigenvalues -- 2.30527 2.31933 2.33018 2.33153 2.33709 Alpha virt. eigenvalues -- 2.35823 2.35958 2.36279 2.36896 2.37407 Alpha virt. eigenvalues -- 2.39395 2.39975 2.40743 2.41386 2.41519 Alpha virt. eigenvalues -- 2.42305 2.44027 2.44720 2.46203 2.46982 Alpha virt. eigenvalues -- 2.47886 2.48879 2.49632 2.50115 2.50919 Alpha virt. eigenvalues -- 2.52198 2.53306 2.53590 2.55137 2.55880 Alpha virt. eigenvalues -- 2.57484 2.58123 2.58508 2.59370 2.60920 Alpha virt. eigenvalues -- 2.61109 2.61684 2.63302 2.64097 2.64716 Alpha virt. eigenvalues -- 2.65385 2.66056 2.66740 2.67087 2.68038 Alpha virt. eigenvalues -- 2.68775 2.70849 2.71341 2.72643 2.72876 Alpha virt. eigenvalues -- 2.74659 2.76516 2.77709 2.78362 2.78741 Alpha virt. eigenvalues -- 2.80020 2.81576 2.82854 2.84494 2.85467 Alpha virt. eigenvalues -- 2.85946 2.86253 2.87439 2.89731 2.91754 Alpha virt. eigenvalues -- 2.92905 2.94295 2.95974 2.96590 2.98514 Alpha virt. eigenvalues -- 2.99821 3.00979 3.06195 3.08088 3.10038 Alpha virt. eigenvalues -- 3.10622 3.11113 3.12420 3.13275 3.16894 Alpha virt. eigenvalues -- 3.17919 3.22270 3.22421 3.24581 3.26516 Alpha virt. eigenvalues -- 3.30601 3.30757 3.31091 3.34125 3.38408 Alpha virt. eigenvalues -- 3.40637 3.42491 3.43746 3.46141 3.49458 Alpha virt. eigenvalues -- 3.49851 3.51054 3.51430 3.52024 3.54099 Alpha virt. eigenvalues -- 3.57100 3.58360 3.65786 3.80970 3.86049 Alpha virt. eigenvalues -- 3.86767 4.01919 4.12361 4.14141 4.14365 Alpha virt. eigenvalues -- 4.17213 4.18477 4.21010 4.22680 4.22909 Alpha virt. eigenvalues -- 4.26824 4.30344 4.33032 4.34783 4.38996 Alpha virt. eigenvalues -- 4.41304 4.46162 4.48223 4.50856 4.52052 Alpha virt. eigenvalues -- 4.53475 4.55485 4.61383 4.72438 4.73091 Alpha virt. eigenvalues -- 4.76558 4.84057 4.94920 5.00091 5.35272 Alpha virt. eigenvalues -- 5.77838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.345728 -0.000067 0.000000 -0.000365 -0.000022 -0.000002 2 F -0.000067 9.156584 0.000000 0.000018 -0.000067 -0.000001 3 F 0.000000 0.000000 9.137520 0.000000 -0.000000 -0.000000 4 O -0.000365 0.000018 0.000000 8.269460 -0.002251 0.002507 5 N -0.000022 -0.000067 -0.000000 -0.002251 6.752362 0.271502 6 N -0.000002 -0.000001 -0.000000 0.002507 0.271502 6.826074 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.082587 -0.066685 8 N -0.078093 -0.000000 0.000000 -0.011658 -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 0.000336 -0.119805 0.457245 11 C -0.000000 0.000020 -0.000001 0.000837 0.365721 -0.105605 12 C 0.000806 -0.005446 0.000000 -0.055889 0.238216 -0.050913 13 C 0.001792 0.001178 -0.000034 0.220326 -0.054030 -0.001883 14 C -0.060649 -0.007014 0.000000 -0.049523 0.003767 -0.000007 15 C 0.001079 -0.000074 -0.000000 -0.004906 -0.000089 0.000000 16 C 0.289550 0.000248 -0.000000 -0.007720 0.000016 -0.000041 17 C 0.305829 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086864 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 -0.055584 0.003242 -0.050404 -0.002896 0.000023 27 C 0.000003 0.003000 -0.033288 -0.007581 0.000376 0.000045 28 C 0.000000 -0.000077 0.258441 0.000542 -0.000021 0.000001 29 C 0.000000 0.002987 -0.038991 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040250 0.003176 -0.000069 0.000002 0.000000 31 C -0.000014 0.250913 0.000140 0.002245 -0.000797 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005106 -0.047800 33 H -0.000000 -0.000044 -0.000001 0.000026 -0.045841 0.002936 34 H 0.000736 0.000002 0.000000 0.282239 -0.000777 0.002710 35 H -0.004850 0.014298 -0.000000 0.003426 -0.000035 -0.000002 36 H -0.029999 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 0.000134 0.000000 -0.000006 41 H 0.000000 -0.000016 -0.000785 0.011690 -0.000062 0.000020 42 H -0.000000 -0.000020 -0.000886 0.000000 0.000000 0.000000 43 H 0.000000 -0.000154 -0.000020 0.000000 0.000000 0.000000 44 H 0.000143 0.012208 -0.000000 0.003268 -0.033368 0.002830 45 H -0.001766 0.000136 -0.000000 -0.002441 -0.033483 0.004204 46 H 0.000111 -0.000006 0.000000 0.011265 -0.000002 -0.000000 47 H 0.001308 -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 -0.078093 -0.000000 -0.000000 -0.000000 0.000806 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005446 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000068 -0.011658 0.000000 0.000336 0.000837 -0.055889 5 N -0.082587 -0.000014 -0.000000 -0.119805 0.365721 0.238216 6 N -0.066685 -0.000028 -0.000000 0.457245 -0.105605 -0.050913 7 N 6.767374 0.000000 0.000000 0.447189 0.505461 0.005976 8 N 0.000000 6.996567 -0.000000 0.000000 -0.000003 -0.005061 9 N 0.000000 -0.000000 6.724724 -0.000000 -0.000000 0.000000 10 C 0.447189 0.000000 -0.000000 4.731317 -0.129354 0.009125 11 C 0.505461 -0.000003 -0.000000 -0.129354 4.734989 -0.035285 12 C 0.005976 -0.005061 0.000000 0.009125 -0.035285 5.064172 13 C 0.000032 -0.001609 -0.000000 0.000234 -0.004302 0.330667 14 C -0.000000 -0.061073 0.000000 0.000006 0.000117 -0.071641 15 C 0.000000 -0.003531 -0.000000 -0.000000 -0.000001 0.004878 16 C -0.000000 0.400350 0.000000 0.000001 -0.000010 -0.006577 17 C 0.000000 -0.110479 -0.000000 0.000000 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-0.000043 -0.000019 35 H 0.000003 0.000063 0.000308 0.004853 -0.003343 -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 -0.004199 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.504730 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.542584 -0.022670 -0.000014 -0.000001 -0.000003 45 H -0.000000 -0.022670 0.538146 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000003 0.544218 -0.027131 -0.026527 47 H 0.000000 -0.000001 -0.000003 -0.027131 0.557408 -0.026743 48 H -0.000001 -0.000003 -0.000003 -0.026527 -0.026743 0.557455 Mulliken charges: 1 1 S 0.313367 2 F -0.332844 3 F -0.328514 4 O -0.616049 5 N -0.260940 6 N -0.297111 7 N -0.507622 8 N -0.537074 9 N -0.505661 10 C 0.192777 11 C 0.263775 12 C -0.109992 13 C 0.314388 14 C -0.141649 15 C -0.370644 16 C 0.071628 17 C -0.413697 18 C 0.308803 19 C 0.266735 20 C 0.072438 21 C -0.158849 22 C -0.135293 23 C 0.064486 24 C -0.131385 25 C -0.144176 26 C -0.050482 27 C -0.211602 28 C 0.424474 29 C -0.212736 30 C -0.204129 31 C 0.363728 32 H 0.162761 33 H 0.170696 34 H 0.360644 35 H 0.143852 36 H 0.200110 37 H 0.145662 38 H 0.178179 39 H 0.179758 40 H 0.161951 41 H 0.192782 42 H 0.178042 43 H 0.179334 44 H 0.164557 45 H 0.163657 46 H 0.150847 47 H 0.141024 48 H 0.139993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.313367 2 F -0.332844 3 F -0.328514 4 O -0.255405 5 N -0.260940 6 N -0.297111 7 N -0.507622 8 N -0.537074 9 N -0.505661 10 C 0.355538 11 C 0.434471 12 C 0.218222 13 C 0.314388 14 C 0.002202 15 C 0.061219 16 C 0.071628 17 C -0.213587 18 C 0.308803 19 C 0.266735 20 C 0.072438 21 C -0.013187 22 C 0.042886 23 C 0.064486 24 C 0.048373 25 C 0.017776 26 C -0.050482 27 C -0.018820 28 C 0.424474 29 C -0.034694 30 C -0.024794 31 C 0.363728 Electronic spatial extent (au): = 99959.7109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3699 Y= 0.8357 Z= -3.0194 Tot= 9.8797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.1723 YY= -188.3958 ZZ= -230.9753 XY= -75.6325 XZ= -73.0750 YZ= -5.9601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3422 YY= 17.1186 ZZ= -25.4608 XY= -75.6325 XZ= -73.0750 YZ= -5.9601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -269.5901 YYY= -4941.2899 ZZZ= -3875.9238 XYY= -797.4323 XXY= -1647.7426 XXZ= -1181.3409 XZZ= -853.3280 YZZ= -1567.5653 YYZ= -1158.8991 XYZ= -439.3080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4009.1275 YYYY= -90659.1194 ZZZZ= -58652.5297 XXXY= -2003.7634 XXXZ= -2565.3215 YYYX= -9556.6816 YYYZ= -26152.3972 ZZZX= -11017.8131 ZZZY= -24058.1001 XXYY= -15809.7712 XXZZ= -10563.8446 YYZZ= -21575.0816 XXYZ= -8252.9802 YYXZ= -3910.5250 ZZXY= -4486.7003 N-N= 3.125193200368D+03 E-N=-1.045269752474D+04 KE= 1.783701333279D+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 0.000506323 -0.000309345 0.000342407 2 9 0.000618527 -0.000197019 -0.000288540 3 9 0.001620155 -0.000429236 -0.000911306 4 8 0.001652855 0.000063884 0.000396952 5 7 0.000490166 0.000963063 -0.001126502 6 7 0.000417066 0.000931346 -0.000767108 7 7 0.001380453 0.000045935 0.000544582 8 7 0.000967789 0.000012199 -0.000457515 9 7 0.000443980 -0.000231870 0.000386884 10 6 0.001677179 -0.000044179 0.001051710 11 6 -0.002952765 -0.001368809 -0.000077019 12 6 -0.001539727 -0.000423254 -0.000022780 13 6 -0.001115523 0.000278245 -0.000504714 14 6 -0.000054939 0.000274185 0.000046697 15 6 0.000067758 0.000101206 -0.000100344 16 6 -0.000810239 0.000225243 0.000220975 17 6 -0.000126669 -0.000012464 0.000051789 18 6 -0.000306412 0.000180521 -0.000054002 19 6 -0.000834551 0.000477815 -0.000803399 20 6 -0.000147027 0.000014986 -0.000114312 21 6 -0.000582771 0.000208366 0.000485584 22 6 -0.000161298 -0.000103648 0.000852174 23 6 -0.000130710 0.000061733 -0.000072796 24 6 0.000966272 -0.000266506 -0.000410715 25 6 0.000249327 -0.000026636 -0.000186856 26 6 -0.000138424 0.000133291 0.000274234 27 6 0.000322343 0.000122397 -0.000204072 28 6 -0.002007693 0.000492163 0.001187552 29 6 0.000285988 -0.000049601 -0.000226884 30 6 -0.000153946 0.000036869 0.000030699 31 6 -0.000387065 0.000147643 0.000105202 32 1 0.000160048 0.000009051 0.000090652 33 1 -0.000041593 -0.000045020 0.000292169 34 1 -0.000701929 -0.000798387 0.000353921 35 1 0.000247064 -0.000230820 0.000076632 36 1 -0.000159944 0.000112851 -0.000020187 37 1 0.000242084 -0.000221114 0.000053442 38 1 -0.000251998 0.000117846 -0.000134121 39 1 -0.000103838 0.000054920 -0.000228671 40 1 0.000242054 -0.000122606 0.000075052 41 1 -0.000001864 -0.000109336 -0.000247807 42 1 -0.000188765 0.000061583 0.000015863 43 1 0.000163248 -0.000025789 -0.000102364 44 1 0.000376812 -0.000185455 0.000297771 45 1 -0.000206165 0.000113822 -0.000200714 46 1 -0.000014601 -0.000215073 0.000034546 47 1 0.000126297 0.000196405 0.000021010 48 1 -0.000103330 -0.000021401 -0.000025772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952765 RMS 0.000577830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002451307 RMS 0.000364851 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=-2.15893548D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03780855 RMS(Int)= 0.00030755 Iteration 2 RMS(Cart)= 0.00052927 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00020 0.00000 -0.00069 -0.00069 3.30024 R2 3.23871 -0.00046 0.00000 -0.00139 -0.00139 3.23732 R3 2.57217 -0.00070 0.00000 -0.00133 -0.00133 2.57084 R4 2.53766 0.00190 0.00000 0.00336 0.00336 2.54102 R5 2.65595 0.00130 0.00000 0.00291 0.00291 2.65886 R6 1.83638 0.00068 0.00000 0.00128 0.00128 1.83766 R7 2.56755 0.00097 0.00000 0.00163 0.00163 2.56918 R8 2.55514 -0.00153 0.00000 -0.00292 -0.00292 2.55222 R9 2.72712 0.00123 0.00000 0.00314 0.00314 2.73025 R10 2.50522 0.00010 0.00000 0.00019 0.00019 2.50540 R11 2.56785 0.00017 0.00000 0.00051 0.00051 2.56836 R12 2.49393 0.00245 0.00000 0.00403 0.00403 2.49796 R13 2.46688 0.00027 0.00000 0.00043 0.00043 2.46730 R14 2.60490 0.00030 0.00000 0.00065 0.00065 2.60555 R15 2.20826 0.00063 0.00000 0.00052 0.00052 2.20878 R16 2.04298 0.00019 0.00000 0.00052 0.00052 2.04350 R17 2.04577 -0.00020 0.00000 -0.00056 -0.00056 2.04520 R18 2.92980 0.00003 0.00000 0.00011 0.00011 2.92991 R19 2.06591 -0.00047 0.00000 -0.00135 -0.00135 2.06456 R20 2.06507 -0.00021 0.00000 -0.00060 -0.00060 2.06448 R21 2.95450 -0.00037 0.00000 -0.00141 -0.00141 2.95310 R22 2.87276 0.00041 0.00000 0.00136 0.00136 2.87412 R23 2.88876 -0.00001 0.00000 -0.00004 -0.00004 2.88873 R24 2.83457 -0.00005 0.00000 -0.00016 -0.00016 2.83441 R25 2.06894 -0.00034 0.00000 -0.00100 -0.00100 2.06794 R26 2.06403 0.00011 0.00000 0.00032 0.00032 2.06434 R27 2.06492 -0.00021 0.00000 -0.00061 -0.00061 2.06432 R28 2.06582 0.00002 0.00000 0.00005 0.00005 2.06587 R29 2.59845 0.00007 0.00000 0.00015 0.00015 2.59860 R30 2.04178 0.00005 0.00000 0.00013 0.00013 2.04191 R31 2.76611 -0.00010 0.00000 -0.00026 -0.00026 2.76585 R32 2.69325 -0.00062 0.00000 -0.00149 -0.00149 2.69176 R33 2.65173 0.00055 0.00000 0.00123 0.00123 2.65295 R34 2.65036 0.00066 0.00000 0.00146 0.00146 2.65182 R35 2.61437 -0.00015 0.00000 -0.00031 -0.00031 2.61406 R36 2.05268 -0.00026 0.00000 -0.00074 -0.00074 2.05194 R37 2.65268 0.00051 0.00000 0.00114 0.00114 2.65382 R38 2.05037 -0.00009 0.00000 -0.00024 -0.00024 2.05013 R39 2.65009 0.00044 0.00000 0.00097 0.00097 2.65106 R40 2.61732 -0.00020 0.00000 -0.00041 -0.00041 2.61690 R41 2.05041 -0.00003 0.00000 -0.00009 -0.00009 2.05032 R42 2.04970 -0.00003 0.00000 -0.00010 -0.00010 2.04960 R43 2.63728 0.00034 0.00000 0.00074 0.00074 2.63802 R44 2.63825 0.00006 0.00000 0.00015 0.00015 2.63839 R45 2.62122 -0.00009 0.00000 -0.00020 -0.00020 2.62102 R46 2.04584 -0.00003 0.00000 -0.00009 -0.00009 2.04574 R47 2.62163 -0.00013 0.00000 -0.00029 -0.00029 2.62135 R48 2.62815 -0.00011 0.00000 -0.00025 -0.00025 2.62790 R49 2.04820 -0.00001 0.00000 -0.00003 -0.00003 2.04817 R50 2.61789 0.00011 0.00000 0.00024 0.00024 2.61813 R51 2.04891 -0.00010 0.00000 -0.00028 -0.00028 2.04862 A1 1.55816 0.00019 0.00000 0.00056 0.00056 1.55872 A2 1.86458 -0.00054 0.00000 -0.00334 -0.00334 1.86123 A3 1.91419 -0.00034 0.00000 -0.00174 -0.00175 1.91245 A4 2.09560 0.00101 0.00000 0.00433 0.00433 2.09994 A5 2.26876 -0.00067 0.00000 -0.00238 -0.00238 2.26638 A6 1.77307 0.00133 0.00000 0.00498 0.00498 1.77805 A7 1.77867 0.00057 0.00000 0.00325 0.00325 1.78192 A8 1.95703 -0.00051 0.00000 -0.00179 -0.00179 1.95524 A9 2.02585 -0.00137 0.00000 -0.00568 -0.00568 2.02016 A10 2.11298 0.00068 0.00000 0.00283 0.00282 2.11580 A11 2.14433 0.00069 0.00000 0.00286 0.00286 2.14719 A12 1.93289 -0.00019 0.00000 -0.00078 -0.00078 1.93211 A13 2.14041 -0.00005 0.00000 -0.00054 -0.00054 2.13987 A14 2.20986 0.00024 0.00000 0.00130 0.00130 2.21116 A15 1.95561 -0.00031 0.00000 -0.00118 -0.00118 1.95443 A16 1.90850 -0.00016 0.00000 -0.00274 -0.00274 1.90576 A17 1.85688 0.00035 0.00000 0.00370 0.00370 1.86058 A18 1.92833 0.00029 0.00000 0.00106 0.00106 1.92939 A19 1.91797 -0.00000 0.00000 0.00079 0.00079 1.91876 A20 1.89435 -0.00016 0.00000 -0.00159 -0.00159 1.89276 A21 1.91935 -0.00000 0.00000 -0.00141 -0.00142 1.91793 A22 1.92651 -0.00024 0.00000 -0.00269 -0.00270 1.92382 A23 1.86132 0.00025 0.00000 0.00391 0.00392 1.86523 A24 1.91467 -0.00014 0.00000 -0.00248 -0.00248 1.91219 A25 1.90861 -0.00008 0.00000 0.00044 0.00045 1.90906 A26 1.93274 0.00022 0.00000 0.00238 0.00239 1.93513 A27 1.93456 0.00024 0.00000 0.00078 0.00078 1.93533 A28 1.93186 -0.00054 0.00000 -0.00399 -0.00399 1.92786 A29 1.88346 0.00014 0.00000 0.00163 0.00163 1.88509 A30 1.92304 0.00021 0.00000 0.00054 0.00053 1.92358 A31 1.90527 -0.00019 0.00000 -0.00018 -0.00019 1.90508 A32 1.88435 0.00014 0.00000 0.00132 0.00132 1.88567 A33 1.92032 0.00022 0.00000 0.00175 0.00175 1.92207 A34 1.93721 -0.00023 0.00000 -0.00203 -0.00203 1.93518 A35 1.93096 0.00005 0.00000 0.00054 0.00054 1.93150 A36 1.89614 -0.00004 0.00000 -0.00067 -0.00067 1.89547 A37 1.88885 -0.00001 0.00000 0.00110 0.00109 1.88994 A38 1.88918 0.00001 0.00000 -0.00068 -0.00068 1.88850 A39 1.98562 0.00016 0.00000 0.00068 0.00068 1.98630 A40 2.12811 0.00051 0.00000 0.00202 0.00202 2.13012 A41 2.16943 -0.00067 0.00000 -0.00268 -0.00268 2.16676 A42 1.93292 -0.00016 0.00000 -0.00078 -0.00078 1.93214 A43 2.10565 -0.00011 0.00000 -0.00077 -0.00077 2.10488 A44 2.24442 0.00027 0.00000 0.00157 0.00157 2.24600 A45 1.99102 0.00031 0.00000 0.00133 0.00133 1.99235 A46 2.08855 -0.00010 0.00000 -0.00044 -0.00044 2.08811 A47 2.20357 -0.00021 0.00000 -0.00089 -0.00089 2.20268 A48 2.11664 -0.00023 0.00000 -0.00095 -0.00095 2.11568 A49 2.09737 -0.00007 0.00000 -0.00033 -0.00033 2.09704 A50 2.06917 0.00030 0.00000 0.00129 0.00129 2.07046 A51 2.11220 -0.00018 0.00000 -0.00072 -0.00072 2.11148 A52 2.09378 0.00028 0.00000 0.00153 0.00153 2.09531 A53 2.07712 -0.00010 0.00000 -0.00079 -0.00079 2.07633 A54 2.09435 -0.00032 0.00000 -0.00137 -0.00137 2.09298 A55 2.10291 -0.00014 0.00000 -0.00121 -0.00121 2.10170 A56 2.08591 0.00047 0.00000 0.00259 0.00259 2.08849 A57 2.09742 -0.00028 0.00000 -0.00116 -0.00116 2.09626 A58 2.10126 -0.00042 0.00000 -0.00171 -0.00171 2.09955 A59 2.08450 0.00070 0.00000 0.00287 0.00287 2.08737 A60 2.09621 -0.00048 0.00000 -0.00211 -0.00211 2.09410 A61 2.08583 0.00050 0.00000 0.00267 0.00267 2.08851 A62 2.10114 -0.00002 0.00000 -0.00056 -0.00056 2.10058 A63 2.10991 -0.00001 0.00000 0.00005 0.00005 2.10996 A64 2.07752 0.00029 0.00000 0.00176 0.00176 2.07928 A65 2.09573 -0.00028 0.00000 -0.00181 -0.00181 2.09392 A66 2.10249 0.00042 0.00000 0.00166 0.00166 2.10415 A67 2.13634 -0.00006 0.00000 -0.00025 -0.00026 2.13608 A68 2.04355 -0.00036 0.00000 -0.00131 -0.00131 2.04224 A69 2.09396 0.00000 0.00000 0.00006 0.00006 2.09402 A70 2.08620 0.00021 0.00000 0.00129 0.00128 2.08748 A71 2.10293 -0.00021 0.00000 -0.00130 -0.00130 2.10163 A72 2.07306 -0.00031 0.00000 -0.00124 -0.00124 2.07182 A73 2.07489 0.00003 0.00000 0.00015 0.00015 2.07504 A74 2.13524 0.00028 0.00000 0.00109 0.00109 2.13632 A75 2.06458 -0.00019 0.00000 -0.00092 -0.00092 2.06367 A76 2.09634 0.00029 0.00000 0.00171 0.00171 2.09805 A77 2.12226 -0.00011 0.00000 -0.00079 -0.00079 2.12147 A78 2.08080 0.00002 0.00000 0.00009 0.00009 2.08089 A79 2.12232 -0.00018 0.00000 -0.00111 -0.00111 2.12122 A80 2.08005 0.00016 0.00000 0.00102 0.00102 2.08108 A81 2.08290 -0.00025 0.00000 -0.00102 -0.00102 2.08188 A82 2.05196 0.00001 0.00000 0.00003 0.00003 2.05199 A83 2.14824 0.00023 0.00000 0.00099 0.00099 2.14923 A84 3.13954 0.00004 0.00000 0.00235 0.00235 3.14189 A85 3.14417 -0.00006 0.00000 -0.00324 -0.00324 3.14093 D1 -0.00096 -0.00001 0.00000 -0.00090 -0.00090 -0.00186 D2 3.13321 0.00004 0.00000 0.00278 0.00278 3.13599 D3 0.00506 0.00000 0.00000 0.00031 0.00031 0.00537 D4 -3.11719 -0.00003 0.00000 -0.00108 -0.00107 -3.11826 D5 1.12709 0.00037 0.00000 0.02756 0.02756 1.15464 D6 -0.98783 0.00070 0.00000 0.03331 0.03331 -0.95452 D7 -3.08841 0.00042 0.00000 0.02958 0.02958 -3.05882 D8 0.01234 -0.00001 0.00000 -0.00111 -0.00112 0.01123 D9 3.06072 -0.00003 0.00000 0.00078 0.00078 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-0.01185 -3.10441 D47 -1.03410 0.00006 0.00000 -0.01154 -0.01154 -1.04564 D48 -0.04534 0.00004 0.00000 0.01187 0.01188 -0.03347 D49 3.14061 0.00000 0.00000 0.00930 0.00930 -3.13327 D50 2.02936 0.00013 0.00000 0.01266 0.01266 2.04202 D51 -1.06787 0.00010 0.00000 0.01008 0.01008 -1.05778 D52 -2.14191 0.00005 0.00000 0.01138 0.01138 -2.13053 D53 1.04405 0.00002 0.00000 0.00881 0.00880 1.05285 D54 1.00940 -0.00011 0.00000 0.00255 0.00256 1.01195 D55 3.10872 -0.00016 0.00000 0.00156 0.00156 3.11028 D56 -1.07684 -0.00027 0.00000 -0.00027 -0.00027 -1.07712 D57 -1.13500 0.00027 0.00000 0.00672 0.00673 -1.12828 D58 0.96432 0.00021 0.00000 0.00573 0.00573 0.97005 D59 3.06194 0.00011 0.00000 0.00390 0.00390 3.06584 D60 3.08170 0.00009 0.00000 0.00491 0.00491 3.08661 D61 -1.10216 0.00004 0.00000 0.00392 0.00392 -1.09825 D62 0.99546 -0.00007 0.00000 0.00208 0.00208 0.99754 D63 2.32850 -0.00001 0.00000 0.00700 0.00700 2.33549 D64 -0.82132 0.00005 0.00000 0.01108 0.01108 -0.81024 D65 -1.80870 0.00007 0.00000 0.00562 0.00563 -1.80308 D66 1.32466 0.00013 0.00000 0.00971 0.00971 1.33437 D67 0.27058 0.00005 0.00000 0.00650 0.00650 0.27708 D68 -2.87924 0.00010 0.00000 0.01059 0.01059 -2.86865 D69 -0.00817 0.00000 0.00000 0.00029 0.00029 -0.00788 D70 -3.13931 0.00001 0.00000 0.00013 0.00013 -3.13918 D71 3.11213 0.00003 0.00000 0.00178 0.00178 3.11391 D72 -0.01901 0.00004 0.00000 0.00162 0.00162 -0.01739 D73 2.98821 0.00005 0.00000 0.00415 0.00415 2.99236 D74 -0.15642 0.00006 0.00000 0.00430 0.00430 -0.15212 D75 -0.16436 0.00005 0.00000 0.00432 0.00432 -0.16004 D76 2.97419 0.00006 0.00000 0.00447 0.00447 2.97867 D77 3.13187 0.00001 0.00000 0.00064 0.00064 3.13251 D78 -0.02384 0.00005 0.00000 0.00232 0.00232 -0.02152 D79 -0.00673 0.00001 0.00000 0.00050 0.00050 -0.00623 D80 3.12074 0.00005 0.00000 0.00218 0.00218 3.12292 D81 -3.13348 -0.00001 0.00000 -0.00059 -0.00059 -3.13406 D82 0.00167 -0.00001 0.00000 -0.00065 -0.00065 0.00103 D83 0.00516 -0.00001 0.00000 -0.00045 -0.00045 0.00472 D84 3.14031 -0.00001 0.00000 -0.00051 -0.00051 3.13981 D85 0.00322 -0.00000 0.00000 -0.00010 -0.00011 0.00311 D86 3.13861 0.00001 0.00000 0.00042 0.00042 3.13903 D87 -3.12439 -0.00004 0.00000 -0.00179 -0.00178 -3.12617 D88 0.01101 -0.00003 0.00000 -0.00126 -0.00126 0.00975 D89 -3.14107 -0.00001 0.00000 -0.00037 -0.00037 -3.14144 D90 0.00195 -0.00001 0.00000 -0.00035 -0.00035 0.00160 D91 0.00666 -0.00002 0.00000 -0.00088 -0.00088 0.00579 D92 -3.13351 -0.00002 0.00000 -0.00085 -0.00085 -3.13436 D93 3.13953 0.00001 0.00000 0.00042 0.00042 3.13995 D94 -0.00078 0.00002 0.00000 0.00095 0.00095 0.00017 D95 -0.00349 0.00001 0.00000 0.00040 0.00040 -0.00310 D96 3.13939 0.00002 0.00000 0.00092 0.00092 3.14031 D97 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13520 0.00000 0.00000 0.00005 0.00005 -3.13515 D99 3.14018 -0.00001 0.00000 -0.00053 -0.00053 3.13965 D100 0.00510 -0.00001 0.00000 -0.00048 -0.00048 0.00462 D101 -3.09966 -0.00004 0.00000 -0.00247 -0.00247 -3.10213 D102 0.02650 0.00005 0.00000 0.00160 0.00160 0.02810 D103 -0.00013 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 D104 3.12603 0.00008 0.00000 0.00406 0.00406 3.13009 D105 -0.02954 0.00006 0.00000 0.00278 0.00278 -0.02676 D106 3.09761 0.00005 0.00000 0.00233 0.00233 3.09994 D107 -3.12819 0.00001 0.00000 0.00022 0.00022 -3.12797 D108 -0.00103 0.00000 0.00000 -0.00023 -0.00023 -0.00127 D109 3.14122 -0.00001 0.00000 -0.00052 -0.00052 3.14070 D110 0.00148 0.00001 0.00000 0.00022 0.00022 0.00170 D111 0.01521 -0.00010 0.00000 -0.00465 -0.00465 0.01056 D112 -3.12453 -0.00009 0.00000 -0.00391 -0.00391 -3.12844 D113 -3.14138 0.00002 0.00000 0.00056 0.00056 -3.14081 D114 -0.00175 0.00002 0.00000 0.00106 0.00106 -0.00069 D115 -0.00164 -0.00000 0.00000 -0.00018 -0.00018 -0.00182 D116 3.13799 0.00001 0.00000 0.00032 0.00032 3.13831 D117 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00040 D118 3.14050 -0.00001 0.00000 -0.00023 -0.00023 3.14028 D119 -3.13913 -0.00001 0.00000 -0.00057 -0.00057 -3.13970 D120 0.00091 -0.00002 0.00000 -0.00073 -0.00073 0.00018 D121 3.12827 -0.00000 0.00000 -0.00018 -0.00018 3.12808 D122 0.00087 0.00000 0.00000 0.00027 0.00027 0.00115 D123 -0.01181 -0.00000 0.00000 -0.00002 -0.00002 -0.01183 D124 -3.13921 0.00001 0.00000 0.00043 0.00043 -3.13877 Item Value Threshold Converged? Maximum Force 0.002451 0.000002 NO RMS Force 0.000365 0.000001 NO Maximum Displacement 0.193955 0.000006 NO RMS Displacement 0.037872 0.000004 NO Predicted change in Energy=-1.105029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.959009 7.983778 6.689587 2 9 0 -2.019626 10.819096 2.884296 3 9 0 2.347488 9.522757 -0.067514 4 8 0 1.092756 8.377318 4.413863 5 7 0 1.133684 11.152386 5.053625 6 7 0 2.183333 10.876377 5.872427 7 7 0 2.731692 12.505905 4.384344 8 7 0 -0.478393 7.348489 6.493629 9 7 0 3.715469 4.231762 12.058548 10 6 0 3.105462 11.718509 5.427180 11 6 0 1.486714 12.114579 4.174071 12 6 0 -0.079097 10.371294 5.134060 13 6 0 -0.052547 9.157356 4.169940 14 6 0 -1.343311 8.300049 4.372473 15 6 0 -1.342865 7.086398 3.443057 16 6 0 -1.460684 7.858657 5.801147 17 6 0 -2.181864 7.301945 8.055573 18 6 0 -0.862926 7.028793 7.778547 19 6 0 2.935626 4.710202 11.331145 20 6 0 0.110172 6.440613 8.700138 21 6 0 -0.189200 6.266256 10.060602 22 6 0 0.730316 5.700008 10.925108 23 6 0 1.985820 5.293913 10.444513 24 6 0 2.298042 5.468443 9.087998 25 6 0 1.369053 6.034841 8.231342 26 6 0 0.048794 9.653861 2.735921 27 6 0 1.161883 9.341229 1.953579 28 6 0 1.263898 9.839196 0.663096 29 6 0 0.291124 10.653035 0.101329 30 6 0 -0.823353 10.972497 0.869264 31 6 0 -0.923229 10.472267 2.157395 32 1 0 4.085576 11.768018 5.881372 33 1 0 0.808246 12.493525 3.420811 34 1 0 0.988065 7.999578 5.303809 35 1 0 -2.207598 8.929800 4.140234 36 1 0 -2.730652 7.125321 8.969458 37 1 0 -1.149765 6.587956 10.451594 38 1 0 0.490292 5.571721 11.975296 39 1 0 3.268170 5.156170 8.715810 40 1 0 1.608377 6.164198 7.181414 41 1 0 1.946332 8.718423 2.364296 42 1 0 0.408623 11.024998 -0.909884 43 1 0 -1.614997 11.605064 0.484038 44 1 0 -0.935422 11.014263 4.917507 45 1 0 -0.159378 10.024904 6.167050 46 1 0 -0.455657 6.475120 3.623463 47 1 0 -2.229837 6.470185 3.606997 48 1 0 -1.334954 7.401954 2.396409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.837531 0.000000 3 F 8.728447 5.428201 0.000000 4 O 4.663753 4.241318 4.792611 0.000000 5 N 5.428314 3.841931 5.509544 2.848152 0.000000 6 N 5.956388 5.157235 6.094435 3.092258 1.359552 7 N 7.625474 5.260275 5.372692 4.442095 2.198540 8 N 2.568161 5.239064 7.467372 2.802218 4.375161 9 N 9.351578 12.666932 13.300653 9.083251 10.179862 10 C 7.233236 5.791522 5.965527 4.030056 2.085173 11 C 6.569307 3.954266 5.044751 3.765610 1.350578 12 C 4.051393 3.004599 5.802130 2.422367 1.444789 13 C 4.021620 2.878135 4.883616 1.407010 2.483583 14 C 2.842451 3.002943 5.901737 2.437644 3.838659 15 C 3.735930 3.834482 5.646119 2.922532 5.025882 16 C 1.746413 4.193404 7.191146 2.951885 4.258896 17 C 1.713117 6.256099 9.561986 5.014142 5.901733 18 C 2.547822 6.297463 8.836701 4.118776 5.330636 19 C 8.185786 11.542199 12.386930 8.043177 9.173657 20 C 3.980395 7.584930 9.559127 4.805044 6.045282 21 C 4.688866 8.693570 10.937015 6.163250 7.119979 22 C 6.063527 9.920781 11.750166 7.049515 8.022808 23 C 6.766548 10.184700 11.336518 6.831814 8.006842 24 C 6.302053 9.260543 10.013157 5.635761 7.066760 25 C 4.990740 7.934932 9.055049 4.487392 6.028479 26 C 5.240947 2.378686 3.627731 2.352639 2.965521 27 C 6.422943 3.629370 2.350198 2.643275 3.590456 28 C 7.589079 4.083561 1.344652 4.029222 4.584558 29 C 7.816229 3.621056 2.352587 4.941604 5.048217 30 C 6.882560 2.348394 3.610198 4.792766 4.622903 31 C 5.556775 1.360428 4.068092 3.680307 3.616850 32 H 8.037404 6.867053 6.591768 4.754724 3.126952 33 H 6.724204 3.329928 4.833543 4.243849 2.137907 34 H 4.183303 4.780160 5.746235 0.972446 3.166070 35 H 2.821130 2.276434 6.229410 3.357446 4.115621 36 H 2.446816 7.153930 10.639646 6.077778 6.817924 37 H 4.401634 8.713392 11.467148 6.684678 7.428744 38 H 6.756805 10.792632 12.809728 8.087620 8.914444 39 H 7.132931 9.697220 9.851980 5.797841 7.343176 40 H 4.941030 7.300390 8.023288 3.580936 5.443789 41 H 6.581050 4.517970 2.592601 2.246257 3.717131 42 H 8.851097 4.509390 2.593359 5.985026 6.008776 43 H 7.309509 2.557872 4.510155 5.761406 5.351756 44 H 4.052038 2.312474 6.152440 3.364616 2.078174 45 H 3.503880 3.855870 6.738421 2.712203 2.045224 46 H 4.236028 4.675734 5.546983 2.576951 5.142780 47 H 3.510700 4.413560 6.616051 3.915076 5.943822 48 H 4.626819 3.519043 4.912138 3.303821 5.217347 6 7 8 9 10 6 N 0.000000 7 N 2.273863 0.000000 8 N 4.462809 6.430604 0.000000 9 N 9.206869 11.327959 7.633530 0.000000 10 C 1.325803 1.359118 5.751382 10.019907 0.000000 11 C 2.214236 1.321863 5.653106 11.369746 2.085066 12 C 2.432876 3.608209 3.338444 10.002055 3.470205 13 C 3.294336 4.360129 2.975378 10.034418 4.255957 14 C 4.617851 5.856194 2.480495 10.060714 5.708752 15 C 5.718379 6.845370 3.181509 10.390494 6.721667 16 C 4.731868 6.417185 1.305642 8.893930 5.990660 17 C 6.049598 8.043765 2.311634 7.760693 7.373622 18 C 5.264683 7.378391 1.378798 6.863198 6.578029 19 C 8.269538 10.443784 6.482102 1.168834 9.165262 20 C 5.654197 7.892161 2.457504 5.399639 6.894940 21 C 6.665053 8.926630 3.738737 4.835017 7.877211 22 C 7.378051 9.649214 4.880212 3.514480 8.490635 23 C 7.218509 9.449593 5.089510 2.593252 8.228163 24 C 6.292757 8.475747 4.239565 3.516055 7.288130 25 C 5.446834 7.650546 2.856287 4.837795 6.571341 26 C 3.986035 4.248457 4.439937 11.391007 4.566055 27 C 4.330983 4.288134 5.222411 11.607663 4.636255 28 C 5.390569 4.807644 6.575281 12.934830 5.442395 29 C 6.077492 5.266280 7.236966 13.997641 6.117223 30 C 5.837897 5.229289 6.699695 13.828900 6.063556 31 C 4.859579 4.738506 5.362723 12.589450 5.336194 32 H 2.100864 2.149086 6.382547 9.751391 1.081372 33 H 3.242909 2.151323 6.129359 12.301185 3.146961 34 H 3.166696 4.918601 1.997520 8.201321 4.281243 35 H 5.105872 6.102843 3.321018 10.947784 6.136915 36 H 6.914425 8.933709 3.354430 7.711526 8.228325 37 H 7.104144 9.321982 4.085907 5.639543 8.347112 38 H 8.261402 10.522801 5.843280 3.493449 9.354140 39 H 6.479387 8.547983 4.876585 3.496928 7.342061 40 H 4.924291 7.021586 2.496037 5.653369 6.014064 41 H 4.125520 4.363760 4.980703 10.827672 4.441323 42 H 7.012235 5.968131 8.313575 15.008781 6.921869 43 H 6.632725 5.909112 7.451543 14.722389 6.835953 44 H 3.264586 3.994619 4.016334 10.891628 4.133336 45 H 2.510001 4.206149 2.715073 9.126044 3.751651 46 H 5.602961 6.863563 3.000191 9.673759 6.589999 47 H 6.634966 7.851812 3.488785 10.572885 7.702168 48 H 6.044225 6.822009 4.186140 11.354022 6.894600 11 12 13 14 15 11 C 0.000000 12 C 2.532270 0.000000 13 C 3.333843 1.550444 0.000000 14 C 4.753845 2.543286 1.562712 0.000000 15 C 5.815798 3.904759 2.546007 1.528648 0.000000 16 C 5.426547 2.943999 2.516010 1.499905 2.484121 17 C 7.189296 4.730514 4.803612 3.906995 4.693154 18 C 6.661703 4.333591 4.267264 3.667179 4.362355 19 C 10.399416 8.918541 8.943669 8.922972 9.282981 20 C 7.387425 5.310648 5.284871 4.929381 5.492291 21 C 8.465389 6.413600 6.563309 6.150048 6.767236 22 C 9.343199 7.484136 7.628789 7.348277 7.886777 23 C 9.278418 7.631814 7.645351 7.549148 7.956980 24 C 8.305183 6.732188 6.581842 6.596486 6.909367 25 C 7.310165 5.522238 5.316581 5.232491 5.602495 26 C 3.192338 2.506419 1.520920 2.539501 3.004767 27 C 3.567572 3.566024 2.533951 3.634708 3.684640 28 C 4.189744 4.698541 3.807347 4.788109 4.701201 29 C 4.489183 5.054189 4.348420 5.143013 5.153442 30 C 4.190764 4.370795 3.844911 4.436756 4.689996 31 C 3.545701 3.095690 2.556838 3.130746 3.645974 32 H 3.128748 4.455762 5.183494 6.616373 7.571719 33 H 1.082275 2.868182 3.525929 4.808336 5.819347 34 H 4.296300 2.606278 1.925872 2.528435 3.119220 35 H 4.877694 2.756104 2.167235 1.094309 2.152197 36 H 8.103987 5.681316 5.859760 4.943377 5.698121 37 H 8.769372 6.613330 6.874946 6.318579 7.028893 38 H 10.230394 8.376312 8.606685 8.283043 8.857416 39 H 8.498261 7.157559 6.906633 7.072080 7.265628 40 H 6.668279 4.973819 4.559236 4.600486 4.851350 41 H 3.875617 3.808667 2.729200 3.876798 3.827016 42 H 5.309997 6.098727 5.431886 6.196605 6.126041 43 H 4.847325 5.050137 4.692377 5.110466 5.408160 44 H 2.762270 1.092519 2.187790 2.798284 4.215227 45 H 3.323902 1.092473 2.180022 2.756325 4.177990 46 H 5.989948 4.195697 2.766862 2.163172 1.092403 47 H 6.781852 4.709167 3.504053 2.172622 1.092389 48 H 5.773277 4.229526 2.805605 2.170593 1.093211 16 17 18 19 20 16 C 0.000000 17 C 2.431556 0.000000 18 C 2.226230 1.375119 0.000000 19 C 7.734416 6.605695 5.694367 0.000000 20 C 3.589232 2.531953 1.463627 4.230805 0.000000 21 C 4.721797 3.010565 2.498628 3.714852 1.403882 22 C 5.976221 4.391039 3.768943 2.451117 2.425606 23 C 6.325911 5.206613 4.269957 1.424418 2.806389 24 C 5.535751 4.949464 3.760462 2.452173 2.425351 25 C 4.152056 3.774316 2.484893 3.717203 1.403282 26 C 3.859649 6.229450 5.757629 10.327219 6.774999 27 C 4.886682 7.250769 6.586157 10.608078 7.418606 28 C 6.143733 8.541641 7.940491 11.954435 8.802016 29 C 6.585234 8.978612 8.567767 12.977651 9.576886 30 C 5.867338 8.183003 7.955662 12.759201 9.095714 31 C 4.516276 6.813488 6.592307 11.499994 7.754330 32 H 6.786055 7.997110 7.109655 8.990838 7.220147 33 H 5.682961 7.574581 7.186514 11.299524 8.062031 34 H 2.502714 4.255273 3.239277 7.137350 3.838765 35 H 2.112785 4.240337 4.319640 9.796273 5.688658 36 H 3.491245 1.080532 2.217202 6.596747 2.934559 37 H 4.830943 2.704797 2.724297 4.581484 2.162580 38 H 6.867059 5.049586 4.644024 2.671480 3.409711 39 H 6.177439 5.894330 4.631536 2.673846 3.409251 40 H 3.767687 4.052722 2.685411 4.593035 2.151173 41 H 4.915171 7.172102 6.329368 9.871622 6.978739 42 H 7.652318 10.047446 9.647556 14.003756 10.651675 43 H 6.506230 8.727332 8.643942 13.634773 9.856574 44 H 3.318821 5.018205 4.906606 9.790861 6.026594 45 H 2.553412 3.882200 3.473987 8.030753 4.397310 46 H 2.768856 4.827736 4.211549 8.603727 5.108227 47 H 2.708089 4.525921 4.425191 9.457379 5.605051 48 H 3.437532 5.723058 5.415669 10.262207 6.538315 21 22 23 24 25 21 C 0.000000 22 C 1.383299 0.000000 23 C 2.413203 1.404341 0.000000 24 C 2.787263 2.426182 1.402882 0.000000 25 C 2.414103 2.788632 2.414021 1.384805 0.000000 26 C 8.073627 9.119222 9.065517 7.932573 6.711188 27 C 8.775232 9.691907 9.442224 8.196906 7.098270 28 C 10.158272 11.078198 10.810036 9.547351 8.471276 29 C 10.893192 11.911320 11.771730 10.567304 9.412054 30 C 10.345605 11.460062 11.481427 10.372333 9.131664 31 C 8.982761 10.118372 10.195796 9.134993 7.863724 32 H 8.124595 8.574251 8.194222 7.291253 6.765440 33 H 9.157543 10.122866 10.126869 9.148129 8.072813 34 H 5.197829 6.078935 5.894317 4.737380 3.546237 35 H 6.798466 8.068296 8.399307 7.534066 6.157141 36 H 2.896129 4.223077 5.270194 5.295947 4.305989 37 H 1.085841 2.132457 3.392122 3.872994 3.402925 38 H 2.147124 1.084880 2.158026 3.408096 3.873486 39 H 3.872230 3.408440 2.156806 1.084982 2.147886 40 H 3.395795 3.873204 3.398187 2.143543 1.084601 41 H 8.355043 9.158440 8.776032 7.476245 6.477430 42 H 11.973077 12.981758 12.816209 11.593225 10.458782 43 H 11.056507 12.222361 12.329135 11.269344 9.997633 44 H 7.039307 8.191902 8.473715 7.655351 6.409895 45 H 5.411845 6.491179 6.729104 5.944089 4.745315 46 H 6.446036 7.437833 7.340490 6.201404 4.975537 47 H 6.771617 7.931609 8.118313 7.179592 5.875892 48 H 7.832140 8.938717 8.957865 7.855857 6.574732 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.409862 1.386984 0.000000 29 C 2.828099 2.431025 1.387157 0.000000 30 C 2.446191 2.788895 2.384008 1.390625 0.000000 31 C 1.396177 2.380857 2.723460 2.394731 1.385455 32 H 5.537069 5.464874 6.237999 7.003567 7.060571 33 H 3.018200 3.494967 3.854617 3.830636 3.389105 34 H 3.195768 3.613071 4.999649 5.881527 5.637789 35 H 2.754571 4.037838 4.996877 5.052316 4.097315 36 H 7.278449 8.323739 9.608184 10.010974 9.167971 37 H 8.388559 9.227161 10.592971 11.212895 10.542855 38 H 10.110630 10.728235 12.115101 12.917062 12.419259 39 H 8.145715 8.226720 9.528590 10.643665 10.589546 40 H 5.862802 6.133770 7.490843 8.486012 8.299173 41 H 2.147977 1.082560 2.148471 3.406384 3.871321 42 H 3.911699 3.406156 2.147531 1.083843 2.164691 43 H 3.412678 3.872411 3.382069 2.164746 1.084086 44 H 2.752942 3.997824 4.931309 4.983018 4.050009 45 H 3.457405 4.468386 5.688032 6.114774 5.422668 46 H 3.338652 3.690464 4.799755 5.515258 5.286512 47 H 4.010826 4.741355 5.676528 6.011754 5.453824 48 H 2.664791 3.192347 3.962140 4.298959 3.916973 31 32 33 34 35 31 C 0.000000 32 H 6.374567 0.000000 33 H 2.946135 4.161924 0.000000 34 H 4.434767 4.912158 4.875815 0.000000 35 H 2.821428 7.119766 4.723665 3.525830 0.000000 36 H 7.802117 8.806354 8.492873 5.294351 5.181808 37 H 9.161492 8.667685 9.388369 5.750016 6.814434 38 H 11.063660 9.405109 11.008709 7.116952 8.941113 39 H 9.425578 7.240078 9.376834 4.992554 8.072187 40 H 7.085849 6.263339 7.405587 2.697926 5.608832 41 H 3.369445 5.123106 4.082016 3.174233 4.522585 42 H 3.389327 7.758429 4.590336 6.935337 6.061201 43 H 2.135859 7.852026 3.909745 6.557870 4.569024 44 H 2.812851 5.167940 2.732891 3.596854 2.562727 45 H 4.106207 4.597792 3.817357 2.482691 3.082602 46 H 4.283125 7.330466 6.153025 2.689214 3.059706 47 H 4.452553 8.551272 6.748721 3.946277 2.516852 48 H 3.107002 7.783934 5.618433 3.769157 2.477246 36 37 38 39 40 36 H 0.000000 37 H 2.232642 0.000000 38 H 4.671532 2.458493 0.000000 39 H 6.318841 4.957934 4.302736 0.000000 40 H 4.790410 4.298954 4.958070 2.474955 0.000000 41 H 8.248656 8.917909 10.217295 7.401258 5.462865 42 H 11.075375 12.296305 13.991882 11.630741 9.515035 43 H 9.659976 11.168706 13.148478 11.541041 9.211298 44 H 5.896188 7.089729 9.025869 8.149512 5.926155 45 H 4.782523 5.581290 7.347696 6.476792 4.365655 46 H 5.846198 6.864248 8.453643 6.445038 4.125037 47 H 5.425496 6.930291 8.845042 7.619362 5.253758 48 H 6.725286 8.098327 9.921510 8.134317 5.752522 41 42 43 44 45 41 H 0.000000 42 H 4.290116 0.000000 43 H 4.954910 2.524784 0.000000 44 H 4.482664 5.980389 4.523993 0.000000 45 H 4.538926 7.169784 6.075554 1.772691 0.000000 46 H 3.519583 6.480710 6.125062 4.744317 4.377052 47 H 4.902986 6.936138 6.041348 4.903223 4.845276 48 H 3.535670 5.205582 4.626199 4.423159 4.741263 46 47 48 46 H 0.000000 47 H 1.774263 0.000000 48 H 1.771396 1.770461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370185 0.0722564 0.0649065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0619997770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.006674 -0.004788 0.007054 Rot= 1.000000 0.000226 0.000168 0.000019 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2818 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1629 132. Error on total polarization charges = 0.00611 SCF Done: E(RM06L) = -1795.28023843 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000420153 -0.000147644 -0.000230225 2 9 0.000045847 -0.000182395 0.000029617 3 9 0.000468838 -0.000164542 -0.000278682 4 8 0.001194445 0.001144784 -0.001312564 5 7 0.001617383 0.000263766 0.000630818 6 7 -0.000107042 -0.000640387 0.000694348 7 7 0.000290682 0.000777345 -0.000480989 8 7 -0.000351301 -0.000426059 0.000607151 9 7 -0.000036172 -0.000092641 0.000070569 10 6 -0.001472434 -0.000132103 -0.000656539 11 6 0.000079646 -0.000068247 0.000289546 12 6 -0.000219540 -0.000150020 -0.000325035 13 6 -0.000251059 0.000116690 0.000177503 14 6 0.000340439 0.000037293 -0.000250847 15 6 -0.000093873 -0.000009686 -0.000025479 16 6 -0.001155344 0.000603839 0.000024912 17 6 0.000195603 -0.000025247 -0.000096147 18 6 0.000040043 -0.000108463 0.000395358 19 6 0.000175428 0.000132157 -0.000085680 20 6 0.000095729 -0.000053411 -0.000000437 21 6 -0.000067441 0.000049310 -0.000151816 22 6 0.000196278 -0.000103661 0.000062422 23 6 -0.000228959 0.000004565 0.000022667 24 6 0.000191191 -0.000111351 0.000122529 25 6 -0.000250894 0.000145465 0.000026161 26 6 -0.000071594 -0.000355783 0.000077890 27 6 -0.000040044 -0.000076732 0.000131251 28 6 -0.000723562 0.000263323 0.000539895 29 6 0.000297269 -0.000078112 -0.000178437 30 6 -0.000078702 -0.000043586 0.000089132 31 6 -0.000233835 -0.000145959 0.000054201 32 1 -0.000144100 -0.000041369 -0.000053138 33 1 0.000169201 0.000125918 0.000009074 34 1 -0.000347677 -0.000612874 0.000284171 35 1 -0.000092199 0.000102354 -0.000116704 36 1 -0.000001889 0.000045759 -0.000064962 37 1 0.000015911 -0.000036629 -0.000012299 38 1 0.000011888 0.000001516 -0.000046281 39 1 -0.000059885 0.000014284 0.000021996 40 1 0.000047746 -0.000059188 0.000038780 41 1 0.000045077 -0.000040768 0.000030199 42 1 -0.000058556 0.000021948 0.000030177 43 1 0.000018484 0.000002803 -0.000025818 44 1 0.000130782 0.000195178 -0.000024792 45 1 0.000049157 -0.000065591 -0.000111081 46 1 0.000004831 -0.000016510 0.000003497 47 1 -0.000033184 -0.000066897 0.000004475 48 1 -0.000022763 0.000007557 0.000059615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617383 RMS 0.000355405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155462 RMS 0.000290355 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= -6.41D-05 DEPred=-1.11D-04 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6315D-01 Trust test= 5.80D-01 RLast= 1.54D-01 DXMaxT set to 4.63D-01 ITU= 1 0 Eigenvalues --- 0.00194 0.00312 0.00387 0.00557 0.00778 Eigenvalues --- 0.01041 0.01214 0.01274 0.01297 0.01473 Eigenvalues --- 0.01680 0.01702 0.01755 0.01769 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 0.04164 0.04392 Eigenvalues --- 0.04721 0.05060 0.05372 0.05581 0.05644 Eigenvalues --- 0.05819 0.06393 0.07287 0.09477 0.12664 Eigenvalues --- 0.15475 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 0.16403 Eigenvalues --- 0.17115 0.17573 0.18259 0.21929 0.22037 Eigenvalues --- 0.22381 0.22877 0.23415 0.23508 0.23672 Eigenvalues --- 0.23850 0.24497 0.24534 0.24696 0.24972 Eigenvalues --- 0.24986 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26370 0.27601 0.29220 0.29550 Eigenvalues --- 0.30199 0.31555 0.33210 0.33772 0.34347 Eigenvalues --- 0.34441 0.34478 0.34485 0.34554 0.34885 Eigenvalues --- 0.35257 0.35393 0.35399 0.35438 0.35489 Eigenvalues --- 0.35533 0.35671 0.35692 0.35924 0.36010 Eigenvalues --- 0.36564 0.38560 0.41428 0.41705 0.42266 Eigenvalues --- 0.42968 0.43075 0.44345 0.45139 0.45256 Eigenvalues --- 0.46404 0.46648 0.46693 0.46928 0.47167 Eigenvalues --- 0.47666 0.48020 0.48375 0.48543 0.50984 Eigenvalues --- 0.52418 0.52902 0.53541 0.55602 0.58102 Eigenvalues --- 0.61524 0.63535 1.22279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.86501862D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09196 -0.09196 Iteration 1 RMS(Cart)= 0.05642472 RMS(Int)= 0.00057999 Iteration 2 RMS(Cart)= 0.00105202 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30024 -0.00046 -0.00006 -0.00146 -0.00152 3.29872 R2 3.23732 0.00006 -0.00013 -0.00088 -0.00100 3.23632 R3 2.57084 -0.00007 -0.00012 -0.00097 -0.00109 2.56974 R4 2.54102 0.00057 0.00031 0.00292 0.00323 2.54426 R5 2.65886 0.00022 0.00027 0.00226 0.00253 2.66139 R6 1.83766 0.00054 0.00012 0.00155 0.00167 1.83933 R7 2.56918 -0.00063 0.00015 0.00024 0.00039 2.56957 R8 2.55222 0.00024 -0.00027 -0.00160 -0.00187 2.55035 R9 2.73025 0.00050 0.00029 0.00296 0.00325 2.73351 R10 2.50540 -0.00005 0.00002 0.00005 0.00007 2.50547 R11 2.56836 0.00009 0.00005 0.00045 0.00049 2.56885 R12 2.49796 -0.00054 0.00037 0.00205 0.00242 2.50038 R13 2.46730 0.00066 0.00004 0.00103 0.00107 2.46838 R14 2.60555 0.00019 0.00006 0.00071 0.00077 2.60633 R15 2.20878 0.00006 0.00005 0.00037 0.00042 2.20920 R16 2.04350 -0.00015 0.00005 0.00004 0.00008 2.04358 R17 2.04520 -0.00007 -0.00005 -0.00051 -0.00056 2.04464 R18 2.92991 0.00017 0.00001 0.00051 0.00052 2.93044 R19 2.06456 0.00002 -0.00012 -0.00086 -0.00098 2.06358 R20 2.06448 -0.00009 -0.00005 -0.00057 -0.00063 2.06385 R21 2.95310 0.00066 -0.00013 0.00083 0.00070 2.95379 R22 2.87412 -0.00075 0.00013 -0.00085 -0.00073 2.87340 R23 2.88873 0.00004 -0.00000 0.00007 0.00007 2.88880 R24 2.83441 0.00079 -0.00001 0.00161 0.00160 2.83601 R25 2.06794 0.00016 -0.00009 -0.00034 -0.00043 2.06752 R26 2.06434 0.00001 0.00003 0.00024 0.00027 2.06461 R27 2.06432 0.00007 -0.00006 -0.00026 -0.00032 2.06400 R28 2.06587 -0.00006 0.00000 -0.00008 -0.00008 2.06579 R29 2.59860 -0.00022 0.00001 -0.00026 -0.00025 2.59835 R30 2.04191 -0.00006 0.00001 -0.00003 -0.00002 2.04189 R31 2.76585 0.00014 -0.00002 0.00010 0.00008 2.76593 R32 2.69176 0.00007 -0.00014 -0.00087 -0.00100 2.69076 R33 2.65295 -0.00005 0.00011 0.00073 0.00084 2.65380 R34 2.65182 -0.00009 0.00013 0.00082 0.00095 2.65277 R35 2.61406 0.00016 -0.00003 0.00002 -0.00000 2.61405 R36 2.05194 -0.00003 -0.00007 -0.00054 -0.00061 2.05133 R37 2.65382 -0.00015 0.00010 0.00052 0.00062 2.65444 R38 2.05013 -0.00005 -0.00002 -0.00025 -0.00028 2.04985 R39 2.65106 -0.00009 0.00009 0.00050 0.00059 2.65165 R40 2.61690 0.00017 -0.00004 -0.00002 -0.00005 2.61685 R41 2.05032 -0.00007 -0.00001 -0.00019 -0.00020 2.05012 R42 2.04960 -0.00004 -0.00001 -0.00013 -0.00014 2.04946 R43 2.63802 -0.00029 0.00007 0.00001 0.00008 2.63811 R44 2.63839 -0.00018 0.00001 -0.00019 -0.00017 2.63822 R45 2.62102 -0.00017 -0.00002 -0.00039 -0.00041 2.62061 R46 2.04574 0.00007 -0.00001 0.00007 0.00007 2.04581 R47 2.62135 -0.00007 -0.00003 -0.00028 -0.00031 2.62104 R48 2.62790 0.00015 -0.00002 0.00009 0.00007 2.62797 R49 2.04817 -0.00003 -0.00000 -0.00008 -0.00008 2.04809 R50 2.61813 0.00000 0.00002 0.00017 0.00019 2.61832 R51 2.04862 -0.00000 -0.00003 -0.00019 -0.00022 2.04841 A1 1.55872 0.00032 0.00005 0.00117 0.00122 1.55994 A2 1.86123 -0.00009 -0.00031 -0.00260 -0.00291 1.85833 A3 1.91245 0.00053 -0.00016 0.00038 0.00022 1.91266 A4 2.09994 -0.00014 0.00040 0.00260 0.00300 2.10293 A5 2.26638 -0.00038 -0.00022 -0.00248 -0.00271 2.26367 A6 1.77805 -0.00101 0.00046 0.00023 0.00069 1.77874 A7 1.78192 -0.00088 0.00030 -0.00047 -0.00017 1.78175 A8 1.95524 0.00041 -0.00016 0.00017 0.00000 1.95524 A9 2.02016 0.00116 -0.00052 -0.00018 -0.00070 2.01946 A10 2.11580 -0.00061 0.00026 -0.00008 0.00018 2.11599 A11 2.14719 -0.00054 0.00026 0.00025 0.00051 2.14770 A12 1.93211 0.00020 -0.00007 0.00005 -0.00002 1.93209 A13 2.13987 0.00010 -0.00005 0.00024 0.00018 2.14005 A14 2.21116 -0.00030 0.00012 -0.00033 -0.00021 2.21095 A15 1.95443 0.00093 -0.00011 0.00234 0.00223 1.95667 A16 1.90576 -0.00040 -0.00025 -0.00227 -0.00253 1.90323 A17 1.86058 -0.00030 0.00034 0.00046 0.00080 1.86138 A18 1.92939 0.00001 0.00010 0.00226 0.00236 1.93175 A19 1.91876 -0.00043 0.00007 -0.00203 -0.00195 1.91680 A20 1.89276 0.00017 -0.00015 -0.00095 -0.00109 1.89166 A21 1.91793 -0.00025 -0.00013 -0.00039 -0.00052 1.91741 A22 1.92382 0.00102 -0.00025 0.00419 0.00394 1.92776 A23 1.86523 -0.00057 0.00036 -0.00155 -0.00119 1.86405 A24 1.91219 -0.00033 -0.00023 -0.00182 -0.00205 1.91014 A25 1.90906 0.00084 0.00004 0.00252 0.00256 1.91162 A26 1.93513 -0.00070 0.00022 -0.00291 -0.00269 1.93244 A27 1.93533 -0.00025 0.00007 0.00169 0.00175 1.93709 A28 1.92786 0.00113 -0.00037 0.00467 0.00430 1.93216 A29 1.88509 -0.00038 0.00015 -0.00270 -0.00254 1.88255 A30 1.92358 -0.00037 0.00005 0.00117 0.00120 1.92478 A31 1.90508 0.00024 -0.00002 -0.00175 -0.00176 1.90332 A32 1.88567 -0.00039 0.00012 -0.00339 -0.00326 1.88241 A33 1.92207 0.00001 0.00016 0.00120 0.00136 1.92343 A34 1.93518 0.00004 -0.00019 -0.00115 -0.00134 1.93384 A35 1.93150 -0.00004 0.00005 0.00018 0.00023 1.93173 A36 1.89547 -0.00003 -0.00006 -0.00057 -0.00063 1.89484 A37 1.88994 0.00002 0.00010 0.00082 0.00092 1.89086 A38 1.88850 -0.00000 -0.00006 -0.00047 -0.00053 1.88797 A39 1.98630 -0.00051 0.00006 -0.00085 -0.00080 1.98550 A40 2.13012 -0.00045 0.00019 -0.00003 0.00015 2.13028 A41 2.16676 0.00096 -0.00025 0.00086 0.00061 2.16737 A42 1.93214 0.00011 -0.00007 -0.00035 -0.00043 1.93172 A43 2.10488 -0.00010 -0.00007 -0.00080 -0.00087 2.10401 A44 2.24600 -0.00001 0.00014 0.00116 0.00131 2.24730 A45 1.99235 -0.00034 0.00012 -0.00012 -0.00000 1.99235 A46 2.08811 0.00028 -0.00004 0.00053 0.00049 2.08860 A47 2.20268 0.00005 -0.00008 -0.00041 -0.00049 2.20219 A48 2.11568 -0.00006 -0.00009 -0.00080 -0.00088 2.11480 A49 2.09704 0.00016 -0.00003 0.00024 0.00021 2.09726 A50 2.07046 -0.00010 0.00012 0.00055 0.00067 2.07113 A51 2.11148 0.00005 -0.00007 -0.00031 -0.00038 2.11110 A52 2.09531 -0.00002 0.00014 0.00095 0.00109 2.09640 A53 2.07633 -0.00003 -0.00007 -0.00062 -0.00069 2.07564 A54 2.09298 0.00002 -0.00013 -0.00086 -0.00098 2.09200 A55 2.10170 -0.00001 -0.00011 -0.00082 -0.00093 2.10077 A56 2.08849 -0.00001 0.00024 0.00167 0.00191 2.09040 A57 2.09626 0.00006 -0.00011 -0.00058 -0.00068 2.09558 A58 2.09955 -0.00003 -0.00016 -0.00121 -0.00137 2.09818 A59 2.08737 -0.00003 0.00026 0.00179 0.00205 2.08942 A60 2.09410 0.00001 -0.00019 -0.00138 -0.00157 2.09253 A61 2.08851 -0.00000 0.00025 0.00175 0.00199 2.09050 A62 2.10058 -0.00000 -0.00005 -0.00037 -0.00042 2.10015 A63 2.10996 0.00006 0.00000 0.00021 0.00022 2.11018 A64 2.07928 0.00005 0.00016 0.00139 0.00155 2.08083 A65 2.09392 -0.00010 -0.00017 -0.00161 -0.00177 2.09215 A66 2.10415 -0.00021 0.00015 0.00059 0.00073 2.10488 A67 2.13608 -0.00005 -0.00002 -0.00023 -0.00026 2.13583 A68 2.04224 0.00026 -0.00012 -0.00014 -0.00027 2.04197 A69 2.09402 -0.00014 0.00001 -0.00048 -0.00048 2.09354 A70 2.08748 0.00006 0.00012 0.00107 0.00119 2.08867 A71 2.10163 0.00008 -0.00012 -0.00057 -0.00069 2.10094 A72 2.07182 -0.00012 -0.00011 -0.00115 -0.00127 2.07055 A73 2.07504 -0.00000 0.00001 0.00008 0.00009 2.07513 A74 2.13632 0.00012 0.00010 0.00107 0.00117 2.13750 A75 2.06367 -0.00007 -0.00008 -0.00074 -0.00083 2.06284 A76 2.09805 0.00010 0.00016 0.00148 0.00163 2.09968 A77 2.12147 -0.00003 -0.00007 -0.00073 -0.00080 2.12066 A78 2.08089 -0.00005 0.00001 -0.00002 -0.00001 2.08088 A79 2.12122 -0.00001 -0.00010 -0.00084 -0.00094 2.12028 A80 2.08108 0.00006 0.00009 0.00086 0.00095 2.08203 A81 2.08188 -0.00011 -0.00009 -0.00098 -0.00108 2.08080 A82 2.05199 0.00024 0.00000 0.00069 0.00069 2.05268 A83 2.14923 -0.00012 0.00009 0.00031 0.00040 2.14963 A84 3.14189 -0.00015 0.00022 -0.00459 -0.00437 3.13752 A85 3.14093 0.00015 -0.00030 0.00374 0.00344 3.14436 D1 -0.00186 0.00006 -0.00008 0.00257 0.00249 0.00063 D2 3.13599 -0.00009 0.00026 -0.00336 -0.00310 3.13289 D3 0.00537 -0.00004 0.00003 -0.00181 -0.00179 0.00358 D4 -3.11826 -0.00003 -0.00010 -0.00204 -0.00214 -3.12040 D5 1.15464 0.00016 0.00253 0.03276 0.03529 1.18994 D6 -0.95452 0.00008 0.00306 0.03259 0.03565 -0.91887 D7 -3.05882 0.00070 0.00272 0.03466 0.03738 -3.02144 D8 0.01123 -0.00002 -0.00010 -0.00186 -0.00196 0.00927 D9 3.06150 0.00004 0.00007 0.00320 0.00328 3.06478 D10 -0.01339 -0.00002 0.00018 0.00146 0.00164 -0.01175 D11 3.13845 0.00006 0.00041 0.00522 0.00563 -3.13910 D12 -3.05226 -0.00011 -0.00006 -0.00459 -0.00465 -3.05690 D13 0.09958 -0.00004 0.00017 -0.00084 -0.00066 0.09893 D14 -1.58752 0.00021 0.00026 0.00733 0.00758 -1.57994 D15 2.55296 -0.00015 0.00038 0.00447 0.00485 2.55781 D16 0.51157 0.00002 0.00050 0.00650 0.00700 0.51857 D17 1.44191 0.00034 0.00048 0.01379 0.01427 1.45618 D18 -0.70079 -0.00001 0.00061 0.01093 0.01155 -0.68925 D19 -2.74218 0.00016 0.00073 0.01296 0.01369 -2.72849 D20 -0.00599 0.00004 0.00000 0.00176 0.00176 -0.00422 D21 3.12797 0.00001 0.00003 0.00071 0.00074 3.12871 D22 -0.00163 -0.00005 0.00010 -0.00093 -0.00083 -0.00246 D23 -3.13543 -0.00002 0.00007 0.00014 0.00021 -3.13522 D24 0.00891 0.00004 -0.00016 -0.00035 -0.00051 0.00840 D25 3.13974 -0.00004 -0.00041 -0.00430 -0.00470 3.13504 D26 -0.00223 -0.00006 0.00011 -0.00256 -0.00245 -0.00468 D27 -3.13999 0.00010 -0.00024 0.00351 0.00328 -3.13671 D28 0.00657 0.00003 -0.00009 0.00113 0.00104 0.00761 D29 3.13861 0.00002 -0.00008 0.00072 0.00064 3.13925 D30 0.95840 -0.00055 0.00459 0.00687 0.01146 0.96986 D31 3.07455 0.00034 0.00405 0.01064 0.01470 3.08925 D32 -1.08412 -0.00021 0.00421 0.00750 0.01170 -1.07242 D33 3.08764 -0.00041 0.00426 0.00719 0.01145 3.09909 D34 -1.07939 0.00047 0.00372 0.01096 0.01469 -1.06470 D35 1.04512 -0.00007 0.00388 0.00781 0.01169 1.05682 D36 -1.10644 -0.00048 0.00419 0.00614 0.01033 -1.09611 D37 1.00971 0.00041 0.00365 0.00992 0.01357 1.02328 D38 3.13423 -0.00013 0.00380 0.00677 0.01057 -3.13839 D39 -1.02077 0.00033 -0.00137 0.04450 0.04313 -0.97764 D40 1.11697 0.00046 -0.00152 0.05037 0.04886 1.16584 D41 -3.10744 0.00041 -0.00149 0.04732 0.04583 -3.06161 D42 -3.13337 0.00020 -0.00090 0.04350 0.04259 -3.09078 D43 -0.99563 0.00034 -0.00105 0.04936 0.04832 -0.94730 D44 1.06314 0.00029 -0.00102 0.04631 0.04530 1.10844 D45 1.04103 -0.00018 -0.00095 0.04341 0.04246 1.08349 D46 -3.10441 -0.00004 -0.00109 0.04928 0.04819 -3.05622 D47 -1.04564 -0.00009 -0.00106 0.04623 0.04517 -1.00048 D48 -0.03347 0.00009 0.00109 -0.01306 -0.01197 -0.04543 D49 -3.13327 -0.00001 0.00086 -0.01945 -0.01860 3.13132 D50 2.04202 -0.00008 0.00116 -0.01305 -0.01188 2.03014 D51 -1.05778 -0.00018 0.00093 -0.01944 -0.01851 -1.07630 D52 -2.13053 -0.00039 0.00105 -0.01552 -0.01448 -2.14501 D53 1.05285 -0.00049 0.00081 -0.02191 -0.02111 1.03174 D54 1.01195 0.00048 0.00024 0.00553 0.00576 1.01772 D55 3.11028 0.00048 0.00014 0.00485 0.00500 3.11528 D56 -1.07712 0.00048 -0.00003 0.00363 0.00360 -1.07352 D57 -1.12828 -0.00052 0.00062 -0.00236 -0.00174 -1.13002 D58 0.97005 -0.00052 0.00053 -0.00303 -0.00251 0.96754 D59 3.06584 -0.00053 0.00036 -0.00426 -0.00390 3.06194 D60 3.08661 0.00002 0.00045 0.00214 0.00259 3.08920 D61 -1.09825 0.00002 0.00036 0.00147 0.00183 -1.09642 D62 0.99754 0.00002 0.00019 0.00024 0.00043 0.99797 D63 2.33549 -0.00006 0.00064 0.00069 0.00133 2.33682 D64 -0.81024 -0.00022 0.00102 -0.00587 -0.00486 -0.81510 D65 -1.80308 0.00014 0.00052 0.00680 0.00732 -1.79576 D66 1.33437 -0.00003 0.00089 0.00024 0.00114 1.33551 D67 0.27708 -0.00001 0.00060 0.00331 0.00391 0.28099 D68 -2.86865 -0.00018 0.00097 -0.00325 -0.00227 -2.87093 D69 -0.00788 0.00002 0.00003 0.00082 0.00085 -0.00703 D70 -3.13918 0.00003 0.00001 0.00126 0.00127 -3.13790 D71 3.11391 0.00000 0.00016 0.00104 0.00120 3.11511 D72 -0.01739 0.00001 0.00015 0.00148 0.00163 -0.01576 D73 2.99236 0.00004 0.00038 0.00460 0.00499 2.99734 D74 -0.15212 0.00003 0.00040 0.00459 0.00498 -0.14714 D75 -0.16004 0.00002 0.00040 0.00414 0.00454 -0.15550 D76 2.97867 0.00002 0.00041 0.00412 0.00453 2.98320 D77 3.13251 0.00001 0.00006 0.00074 0.00079 3.13331 D78 -0.02152 0.00001 0.00021 0.00201 0.00222 -0.01930 D79 -0.00623 0.00001 0.00005 0.00075 0.00080 -0.00544 D80 3.12292 0.00002 0.00020 0.00203 0.00223 3.12515 D81 -3.13406 -0.00001 -0.00005 -0.00068 -0.00073 -3.13479 D82 0.00103 -0.00002 -0.00006 -0.00095 -0.00101 0.00002 D83 0.00472 -0.00001 -0.00004 -0.00070 -0.00074 0.00398 D84 3.13981 -0.00002 -0.00005 -0.00097 -0.00101 3.13879 D85 0.00311 -0.00000 -0.00001 -0.00012 -0.00013 0.00299 D86 3.13903 -0.00000 0.00004 0.00014 0.00018 3.13921 D87 -3.12617 -0.00001 -0.00016 -0.00139 -0.00155 -3.12772 D88 0.00975 -0.00001 -0.00012 -0.00113 -0.00125 0.00850 D89 -3.14144 -0.00001 -0.00003 -0.00063 -0.00066 3.14109 D90 0.00160 -0.00001 -0.00003 -0.00058 -0.00062 0.00099 D91 0.00579 -0.00001 -0.00008 -0.00088 -0.00096 0.00483 D92 -3.13436 -0.00001 -0.00008 -0.00083 -0.00091 -3.13527 D93 3.13995 0.00001 0.00004 0.00068 0.00072 3.14067 D94 0.00017 0.00001 0.00009 0.00097 0.00106 0.00123 D95 -0.00310 0.00001 0.00004 0.00064 0.00068 -0.00242 D96 3.14031 0.00001 0.00008 0.00093 0.00102 3.14133 D97 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13515 0.00001 0.00000 0.00027 0.00027 -3.13488 D99 3.13965 0.00000 -0.00005 -0.00029 -0.00034 3.13932 D100 0.00462 0.00001 -0.00004 -0.00003 -0.00007 0.00455 D101 -3.10213 -0.00002 -0.00023 -0.00294 -0.00317 -3.10530 D102 0.02810 -0.00005 0.00015 -0.00135 -0.00120 0.02690 D103 -0.00014 0.00007 -0.00000 0.00311 0.00311 0.00297 D104 3.13009 0.00004 0.00037 0.00471 0.00508 3.13517 D105 -0.02676 -0.00003 0.00026 0.00199 0.00224 -0.02452 D106 3.09994 0.00004 0.00021 0.00362 0.00383 3.10377 D107 -3.12797 -0.00012 0.00002 -0.00421 -0.00419 -3.13215 D108 -0.00127 -0.00005 -0.00002 -0.00258 -0.00260 -0.00387 D109 3.14070 -0.00002 -0.00005 -0.00126 -0.00131 3.13939 D110 0.00170 -0.00005 0.00002 -0.00160 -0.00158 0.00012 D111 0.01056 0.00001 -0.00043 -0.00288 -0.00331 0.00726 D112 -3.12844 -0.00002 -0.00036 -0.00322 -0.00358 -3.13202 D113 -3.14081 -0.00003 0.00005 -0.00100 -0.00094 3.14143 D114 -0.00069 -0.00000 0.00010 0.00051 0.00061 -0.00008 D115 -0.00182 -0.00001 -0.00002 -0.00065 -0.00067 -0.00249 D116 3.13831 0.00002 0.00003 0.00086 0.00089 3.13920 D117 0.00040 0.00003 -0.00001 0.00125 0.00124 0.00164 D118 3.14028 0.00004 -0.00002 0.00137 0.00135 -3.14156 D119 -3.13970 0.00000 -0.00005 -0.00029 -0.00034 -3.14004 D120 0.00018 0.00001 -0.00007 -0.00017 -0.00023 -0.00006 D121 3.12808 0.00006 -0.00002 0.00199 0.00197 3.13005 D122 0.00115 -0.00000 0.00003 0.00040 0.00042 0.00157 D123 -0.01183 0.00006 -0.00000 0.00187 0.00187 -0.00996 D124 -3.13877 -0.00001 0.00004 0.00028 0.00032 -3.13845 Item Value Threshold Converged? Maximum Force 0.001155 0.000002 NO RMS Force 0.000290 0.000001 NO Maximum Displacement 0.194572 0.000006 NO RMS Displacement 0.056341 0.000004 NO Predicted change in Energy=-9.580866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.948328 7.975155 6.657252 2 9 0 -2.033709 10.789905 2.935113 3 9 0 2.297050 9.625720 -0.123704 4 8 0 1.130001 8.343920 4.344232 5 7 0 1.178556 11.112284 5.051500 6 7 0 2.259512 10.820095 5.822927 7 7 0 2.736394 12.511019 4.379777 8 7 0 -0.466553 7.339378 6.491932 9 7 0 3.661426 4.268061 12.131211 10 6 0 3.156299 11.689406 5.378047 11 6 0 1.488150 12.111314 4.198574 12 6 0 -0.026249 10.317236 5.144935 13 6 0 -0.021329 9.130586 4.146651 14 6 0 -1.311287 8.272174 4.352455 15 6 0 -1.308149 7.050273 3.433854 16 6 0 -1.441644 7.845448 5.785341 17 6 0 -2.185945 7.305856 8.037020 18 6 0 -0.864445 7.030192 7.775794 19 6 0 2.893712 4.742225 11.387924 20 6 0 0.098372 6.448856 8.712469 21 6 0 -0.218937 6.280851 10.070124 22 6 0 0.690824 5.721979 10.949617 23 6 0 1.953673 5.317437 10.486308 24 6 0 2.284289 5.484450 9.132886 25 6 0 1.364539 6.043610 8.261676 26 6 0 0.049114 9.663312 2.724234 27 6 0 1.150882 9.382854 1.914087 28 6 0 1.221279 9.911225 0.633856 29 6 0 0.227502 10.723262 0.107776 30 6 0 -0.877222 11.008540 0.902849 31 6 0 -0.945586 10.478661 2.181252 32 1 0 4.151197 11.734071 5.799526 33 1 0 0.777861 12.512345 3.487700 34 1 0 1.026743 7.916771 5.212711 35 1 0 -2.174123 8.899452 4.109445 36 1 0 -2.745010 7.138294 8.946357 37 1 0 -1.185559 6.600071 10.447075 38 1 0 0.436453 5.598713 11.996874 39 1 0 3.259439 5.172585 8.774027 40 1 0 1.618137 6.166783 7.214436 41 1 0 1.950620 8.759817 2.293897 42 1 0 0.319652 11.119215 -0.896890 43 1 0 -1.684802 11.637051 0.545388 44 1 0 -0.891949 10.960732 4.974822 45 1 0 -0.073480 9.939817 6.168700 46 1 0 -0.424157 6.437184 3.624458 47 1 0 -2.197811 6.438577 3.599004 48 1 0 -1.294760 7.356244 2.384462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.755383 0.000000 3 F 8.730390 5.428366 0.000000 4 O 4.703065 4.239991 4.792438 0.000000 5 N 5.426895 3.860268 5.499421 2.857696 0.000000 6 N 5.992611 5.174180 6.065506 3.097383 1.359757 7 N 7.620828 5.272872 5.366499 4.466148 2.198757 8 N 2.567246 5.197411 7.525390 2.858445 4.360739 9 N 9.348563 12.630805 13.444292 9.146463 10.155311 10 C 7.259373 5.806309 5.938550 4.045607 2.085946 11 C 6.544864 3.968116 5.051196 3.787182 1.349590 12 C 4.038687 3.022685 5.799523 2.423225 1.446509 13 C 4.025601 2.875906 4.884257 1.408348 2.487087 14 C 2.842571 2.978208 5.906622 2.442356 3.841120 15 C 3.733080 3.841878 5.682130 2.906353 5.029952 16 C 1.745608 4.140552 7.215540 2.989754 4.251610 17 C 1.712585 6.179905 9.595646 5.070480 5.892545 18 C 2.546892 6.239777 8.895722 4.180827 5.315929 19 C 8.182941 11.502344 12.518870 8.105336 9.147113 20 C 3.979433 7.534475 9.643889 4.872065 6.026363 21 C 4.686997 8.633270 11.019640 6.233918 7.105091 22 C 6.061735 9.866065 11.850637 7.120293 8.005064 23 C 6.764226 10.142370 11.456507 6.896603 7.982367 24 C 6.301798 9.230675 10.140746 5.695626 7.039380 25 C 4.990577 7.902385 9.166007 4.548934 6.002606 26 C 5.225243 2.377359 3.628413 2.352340 2.965017 27 C 6.425166 3.628210 2.350591 2.642995 3.582604 28 C 7.577288 4.082011 1.346363 4.028855 4.578203 29 C 7.780336 3.620960 2.353977 4.941997 5.049381 30 C 6.826717 2.348481 3.611371 4.792939 4.631230 31 C 5.505733 1.359850 4.068786 3.680172 3.626538 32 H 8.078886 6.881088 6.554972 4.768504 3.127740 33 H 6.672080 3.343214 4.866495 4.270061 2.136867 34 H 4.229810 4.775847 5.745564 0.973331 3.203176 35 H 2.818695 2.229929 6.199870 3.358716 4.126081 36 H 2.445746 7.069318 10.671254 6.135862 6.808588 37 H 4.400111 8.643127 11.533624 6.756295 7.420333 38 H 6.753946 10.731528 12.906859 8.159663 8.898787 39 H 7.132426 9.678048 9.996311 5.849355 7.312134 40 H 4.943002 7.281610 8.140851 3.635419 5.415671 41 H 6.607137 4.517443 2.591254 2.247278 3.706016 42 H 8.810781 4.508991 2.595852 5.985674 6.010084 43 H 7.236081 2.559331 4.510907 5.761861 5.364629 44 H 3.996616 2.343760 6.160108 3.366546 2.077460 45 H 3.516153 3.875724 6.731450 2.706278 2.047049 46 H 4.234930 4.691698 5.623206 2.563030 5.144093 47 H 3.503887 4.404740 6.649828 3.906409 5.945850 48 H 4.623210 3.555178 4.933813 3.270423 5.228596 6 7 8 9 10 6 N 0.000000 7 N 2.273615 0.000000 8 N 4.471509 6.439405 0.000000 9 N 9.202660 11.352831 7.633785 0.000000 10 C 1.325838 1.359379 5.769623 10.046728 0.000000 11 C 2.213768 1.323145 5.643734 11.365143 2.086118 12 C 2.436646 3.609758 3.297864 9.949850 3.473587 13 C 3.296449 4.368834 2.984459 10.047888 4.261598 14 C 4.626532 5.861081 2.482145 10.063292 5.717398 15 C 5.713794 6.860965 3.184919 10.396221 6.725529 16 C 4.748525 6.418658 1.306208 8.894329 6.006911 17 C 6.083927 8.043542 2.311868 7.757729 7.404406 18 C 5.285467 7.385014 1.379208 6.861671 6.604835 19 C 8.265101 10.463892 6.481305 1.169057 9.189717 20 C 5.668131 7.904505 2.458242 5.398057 6.923341 21 C 6.692244 8.940304 3.739686 4.832869 7.915825 22 C 7.398278 9.666345 4.881235 3.512053 8.528256 23 C 7.219411 9.468368 5.089280 2.592936 8.254854 24 C 6.278977 8.495241 4.240581 3.516541 7.304841 25 C 5.437213 7.666714 2.857255 4.837517 6.587924 26 C 3.978179 4.251086 4.456695 11.430168 4.560963 27 C 4.309728 4.287061 5.267690 11.698443 4.619622 28 C 5.369398 4.804834 6.616663 13.037976 5.423429 29 C 6.066415 5.266935 7.258776 14.072116 6.106312 30 C 5.837961 5.234949 6.698452 13.860358 6.063025 31 C 4.863232 4.745626 5.354113 12.601500 5.339557 32 H 2.101041 2.149652 6.412205 9.801603 1.081416 33 H 3.242266 2.152128 6.110121 12.287940 3.147636 34 H 3.212689 4.972303 2.049322 8.253502 4.335334 35 H 5.126598 6.101612 3.320523 10.947701 6.148707 36 H 6.953899 8.931160 3.354997 7.708694 8.262621 37 H 7.145619 9.334513 4.087384 5.636297 8.393337 38 H 8.288787 10.539918 5.843776 3.491294 9.396966 39 H 6.450055 8.569459 4.877085 3.500063 7.349304 40 H 4.899078 7.038119 2.498584 5.652863 6.019770 41 H 4.098074 4.363467 5.048155 10.948766 4.421327 42 H 7.000605 5.968331 8.336665 15.094277 6.909886 43 H 6.639085 5.917206 7.437440 14.734838 6.840584 44 H 3.266614 3.990281 3.949278 10.804582 4.133022 45 H 2.517400 4.207935 2.649768 9.037139 3.757349 46 H 5.589745 6.888473 3.006353 9.683075 6.593980 47 H 6.634098 7.863239 3.489660 10.575461 7.707314 48 H 6.037727 6.841285 4.190169 11.362208 6.895634 11 12 13 14 15 11 C 0.000000 12 C 2.531347 0.000000 13 C 3.341551 1.550720 0.000000 14 C 4.753895 2.541972 1.563080 0.000000 15 C 5.832514 3.904371 2.547879 1.528686 0.000000 16 C 5.412867 2.919452 2.520750 1.500750 2.485884 17 C 7.164151 4.700729 4.811463 3.908301 4.693079 18 C 6.644472 4.292860 4.277053 3.668983 4.364598 19 C 10.390661 8.864639 8.954955 8.924146 9.287085 20 C 7.373612 5.263762 5.296480 4.931668 5.495797 21 C 8.448879 6.370795 6.576289 6.152263 6.768935 22 C 9.329304 7.438072 7.642390 7.350816 7.889674 23 C 9.268714 7.579468 7.657153 7.550800 7.961113 24 C 8.300398 6.678186 6.593385 6.599401 6.916385 25 C 7.303500 5.469209 5.327616 5.235318 5.609323 26 C 3.199565 2.508603 1.520535 2.537136 3.028811 27 C 3.574511 3.563297 2.534178 3.638891 3.714493 28 C 4.197479 4.697979 3.806994 4.788357 4.735298 29 C 4.500062 5.059863 4.348683 5.137412 5.187664 30 C 4.203915 4.381478 3.844674 4.424466 4.718004 31 C 3.557839 3.107194 2.556237 3.117121 3.668011 32 H 3.130045 4.459481 5.188459 6.627026 7.572241 33 H 1.081979 2.865576 3.536837 4.805350 5.847099 34 H 4.339995 2.622139 1.925691 2.516492 3.060535 35 H 4.871985 2.774114 2.165486 1.094083 2.150766 36 H 8.074157 5.652268 5.867269 4.944206 5.697368 37 H 8.750216 6.578298 6.888708 6.321086 7.028726 38 H 10.214378 8.332324 8.620308 8.284874 8.858667 39 H 8.498129 7.101654 6.916779 7.074552 7.273653 40 H 6.667066 4.920681 4.569823 4.604903 4.861739 41 H 3.882551 3.802891 2.731071 3.887865 3.852483 42 H 5.321034 6.104626 5.432146 6.190414 6.161280 43 H 4.861925 5.064439 4.692398 5.094671 5.433565 44 H 2.755226 1.091999 2.189356 2.791331 4.223683 45 H 3.321970 1.092141 2.178591 2.758975 4.165724 46 H 6.015171 4.186285 2.772972 2.164294 1.092543 47 H 6.791593 4.706333 3.504840 2.171564 1.092220 48 H 5.800541 4.242263 2.806283 2.170760 1.093170 16 17 18 19 20 16 C 0.000000 17 C 2.432119 0.000000 18 C 2.227039 1.374989 0.000000 19 C 7.733966 6.603308 5.692628 0.000000 20 C 3.590292 2.531558 1.463669 4.229016 0.000000 21 C 4.722536 3.008865 2.498429 3.713832 1.404329 22 C 5.977147 4.389498 3.768745 2.450458 2.425734 23 C 6.325986 5.204735 4.268747 1.423887 2.805130 24 C 5.537413 4.949893 3.761056 2.451018 2.425915 25 C 4.153735 3.774874 2.485516 3.715562 1.403786 26 C 3.859711 6.227261 5.769416 10.361870 6.796625 27 C 4.906263 7.275895 6.629945 10.692356 7.478911 28 C 6.156005 8.555932 7.978588 12.048468 8.860751 29 C 6.580472 8.965283 8.580770 13.043129 9.608744 30 C 5.844866 8.143650 7.941335 12.783718 9.095750 31 C 4.491029 6.774599 6.572474 11.506942 7.745061 32 H 6.811862 8.048282 7.154633 9.038660 7.269397 33 H 5.655554 7.522499 7.151149 11.281185 8.032797 34 H 2.534941 4.321031 3.306359 7.190033 3.907039 35 H 2.110943 4.238577 4.318739 9.794985 5.688364 36 H 3.491540 1.080520 2.217754 6.595270 2.935107 37 H 4.832009 2.703197 2.724677 4.580091 2.163378 38 H 6.867183 5.046955 4.643166 2.672548 3.409452 39 H 6.178723 5.894593 4.631802 2.674214 3.409545 40 H 3.771271 4.055265 2.687714 4.590693 2.152523 41 H 4.953151 7.225554 6.400577 9.986581 7.068906 42 H 7.646694 10.031673 9.661141 14.078652 10.686486 43 H 6.472441 8.668041 8.612485 13.640454 9.838612 44 H 3.265594 4.940608 4.826526 9.702007 5.942034 45 H 2.530853 3.858870 3.416767 7.941000 4.322858 46 H 2.772707 4.830031 4.216527 8.611187 5.114785 47 H 2.707609 4.521980 4.424189 9.458779 5.605362 48 H 3.439022 5.722601 5.418296 10.268335 6.542770 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.412801 1.404670 0.000000 24 C 2.789052 2.428181 1.403193 0.000000 25 C 2.415401 2.789689 2.413171 1.384777 0.000000 26 C 8.091662 9.143458 9.097459 7.970553 6.745061 27 C 8.832880 9.759839 9.521295 8.282103 7.175520 28 C 10.212591 11.146574 10.895417 9.641569 8.553515 29 C 10.917083 11.948766 11.828632 10.636171 9.469851 30 C 10.335537 11.460543 11.499796 10.404049 9.155783 31 C 8.965709 10.108812 10.198916 9.148740 7.872605 32 H 8.189853 8.639611 8.244284 7.324916 6.797720 33 H 9.118851 10.089443 10.105927 9.139407 8.060991 34 H 5.274696 6.151589 5.952022 4.781776 3.594305 35 H 6.797759 8.067975 8.398447 7.534895 6.157839 36 H 2.894669 4.221843 5.269212 5.297532 4.307611 37 H 1.085519 2.131761 3.391381 3.874474 3.404205 38 H 2.146442 1.084734 2.159371 3.410277 3.874401 39 H 3.873915 3.410690 2.158219 1.084876 2.147518 40 H 3.397471 3.874189 3.396928 2.142379 1.084526 41 H 8.445233 9.259430 8.886258 7.590200 6.582983 42 H 11.998969 13.023350 12.880522 11.670766 10.522970 43 H 11.025345 12.201625 12.328743 11.285092 10.006306 44 H 6.950996 8.102338 8.385751 7.574144 6.330343 45 H 5.350729 6.421175 6.642099 5.847715 4.650686 46 H 6.450827 7.443968 7.347986 6.211776 4.985792 47 H 6.768768 7.930274 8.119528 7.184945 5.881058 48 H 7.834747 8.942888 8.963758 7.864758 6.583048 26 27 28 29 30 26 C 0.000000 27 C 1.396026 0.000000 28 C 2.409380 1.386768 0.000000 29 C 2.828634 2.431477 1.386995 0.000000 30 C 2.446463 2.789026 2.383309 1.390661 0.000000 31 C 1.396084 2.380619 2.722448 2.394842 1.385555 32 H 5.529245 5.443046 6.212193 6.986640 7.056121 33 H 3.038247 3.522658 3.886756 3.863625 3.417921 34 H 3.193537 3.611887 4.998160 5.880096 5.635515 35 H 2.728566 4.013593 4.963079 5.010732 4.051230 36 H 7.273077 8.346786 9.618642 9.990412 9.119510 37 H 8.399413 9.274413 10.632774 11.220453 10.517697 38 H 10.131774 10.793180 12.179159 12.948178 12.412469 39 H 8.189799 8.320526 9.636971 10.728773 10.636061 40 H 5.903343 6.217325 7.581713 8.555698 8.336999 41 H 2.148771 1.082595 2.147887 3.406373 3.871493 42 H 3.912210 3.406976 2.148337 1.083801 2.164212 43 H 3.413134 3.872447 3.381066 2.164121 1.083969 44 H 2.762977 4.003868 4.940767 4.999769 4.072280 45 H 3.457721 4.462175 5.684340 6.118756 5.432989 46 H 3.382645 3.752744 4.870331 5.582309 5.339449 47 H 4.026513 4.766703 5.704521 6.035672 5.467885 48 H 2.691469 3.210851 3.990364 4.340206 3.963431 31 32 33 34 35 31 C 0.000000 32 H 6.375356 0.000000 33 H 2.968661 4.162889 0.000000 34 H 4.432053 4.967730 4.914967 0.000000 35 H 2.778692 7.134501 4.706779 3.525393 0.000000 36 H 7.756456 8.864614 8.431369 5.363978 5.179122 37 H 9.133722 8.742919 9.340392 5.833228 6.813954 38 H 11.048545 9.478875 10.969089 7.193519 8.939884 39 H 9.449939 7.259200 9.379529 5.019807 8.072884 40 H 7.106188 6.277982 7.406807 2.723804 5.611567 41 H 3.369736 5.096877 4.108770 3.175492 4.508793 42 H 3.389114 7.739559 4.623353 6.934179 6.017445 43 H 2.136436 7.853296 3.935485 6.555673 4.520662 44 H 2.835366 5.168318 2.721636 3.606060 2.577154 45 H 4.117118 4.604730 3.811883 2.493415 3.120191 46 H 4.322992 7.329515 6.194444 2.610907 3.059470 47 H 4.460982 8.555376 6.764442 3.897032 2.513367 48 H 3.148444 7.777305 5.665533 3.701696 2.475951 36 37 38 39 40 36 H 0.000000 37 H 2.230186 0.000000 38 H 4.668798 2.456728 0.000000 39 H 6.320373 4.959315 4.305529 0.000000 40 H 4.793792 4.300977 4.958911 2.472777 0.000000 41 H 8.302620 8.998580 10.316639 7.521524 5.571900 42 H 11.051217 12.303409 14.026359 11.727378 9.591989 43 H 9.588489 11.120424 13.118604 11.573476 9.236311 44 H 5.815321 7.003366 8.934491 8.072833 5.856479 45 H 4.764554 5.540317 7.285110 6.373584 4.265081 46 H 5.848122 6.866904 8.458194 6.456482 4.139085 47 H 5.420628 6.924364 8.841320 7.626610 5.263714 48 H 6.723778 8.098732 9.923935 8.144669 5.764411 41 42 43 44 45 41 H 0.000000 42 H 4.290447 0.000000 43 H 4.955003 2.523124 0.000000 44 H 4.484594 5.997507 4.550374 0.000000 45 H 4.528077 7.174127 6.090862 1.771301 0.000000 46 H 3.578349 6.551126 6.173209 4.743922 4.343338 47 H 4.929599 6.961254 6.050775 4.903879 4.834749 48 H 3.537048 5.247242 4.675429 4.456967 4.742028 46 47 48 46 H 0.000000 47 H 1.773838 0.000000 48 H 1.772064 1.769951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2394689 0.0719954 0.0645026 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4650474498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.005012 0.003544 -0.000167 Rot= 1.000000 0.000115 0.000274 -0.000067 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3477 3337. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3480 3333. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28012585 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000099621 0.000323733 -0.000309094 2 9 -0.000143229 0.000751658 0.000109003 3 9 -0.000558767 0.000131080 0.000321731 4 8 -0.000481035 -0.000446036 0.001088112 5 7 0.000957782 -0.000418817 0.000889615 6 7 -0.000242852 -0.001216361 0.000788624 7 7 -0.000597044 0.000505780 -0.000626254 8 7 0.000007083 -0.000220712 -0.000831439 9 7 -0.000164535 0.000185237 -0.000321747 10 6 -0.002214444 0.000079015 -0.000986470 11 6 0.001620105 0.000727576 0.000278164 12 6 0.001256838 0.000175549 -0.000216130 13 6 -0.000587874 0.000187881 0.000189392 14 6 -0.000005787 0.000041419 0.000361266 15 6 0.000171064 0.000040330 0.000192316 16 6 -0.000288146 -0.000555307 0.000150814 17 6 0.000015662 0.000002305 -0.000168266 18 6 0.000578919 -0.000212996 -0.000129388 19 6 0.000400409 -0.000433546 0.000774059 20 6 0.000236673 -0.000063830 0.000045664 21 6 0.000372648 -0.000116245 -0.000537082 22 6 0.000368575 -0.000034873 -0.000507480 23 6 0.000063693 0.000050867 -0.000082878 24 6 -0.000568752 0.000100918 0.000426187 25 6 -0.000489399 0.000164759 0.000143342 26 6 -0.000136375 -0.000790763 -0.000303126 27 6 -0.000048245 -0.000008498 0.000245333 28 6 0.000538073 0.000019983 -0.000293315 29 6 0.000100059 -0.000080888 -0.000025383 30 6 0.000028774 -0.000076276 0.000122050 31 6 0.000045037 -0.000137470 -0.000049753 32 1 -0.000193241 -0.000040427 -0.000073329 33 1 0.000136742 0.000100785 -0.000256168 34 1 0.000136770 0.000802483 -0.000014970 35 1 0.000126244 -0.000126596 0.000076975 36 1 0.000076237 0.000010552 -0.000046958 37 1 -0.000160608 0.000101374 -0.000031867 38 1 0.000195257 -0.000082715 0.000056247 39 1 0.000014479 -0.000022207 0.000183855 40 1 -0.000154285 0.000108714 0.000014316 41 1 0.000048847 0.000006280 0.000088619 42 1 0.000065745 -0.000025735 0.000025001 43 1 -0.000105879 0.000030523 0.000042216 44 1 -0.000403564 0.000384423 -0.000443177 45 1 0.000227583 0.000082792 -0.000162463 46 1 -0.000179901 0.000019838 -0.000170939 47 1 -0.000151618 -0.000104969 -0.000015545 48 1 0.000185907 0.000079412 -0.000009680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214444 RMS 0.000430581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001847941 RMS 0.000402628 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= 1.13D-04 DEPred=-9.58D-05 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.65D-01 DXMaxT set to 2.32D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00384 0.00422 0.00623 0.00795 Eigenvalues --- 0.01070 0.01211 0.01274 0.01413 0.01530 Eigenvalues --- 0.01685 0.01703 0.01757 0.01791 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 0.02348 Eigenvalues --- 0.02426 0.02473 0.02515 0.04213 0.04435 Eigenvalues --- 0.04852 0.05322 0.05407 0.05584 0.05632 Eigenvalues --- 0.05867 0.06386 0.07284 0.09490 0.12556 Eigenvalues --- 0.15068 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16075 0.16427 Eigenvalues --- 0.17270 0.17807 0.19150 0.21781 0.22024 Eigenvalues --- 0.22383 0.22778 0.23318 0.23504 0.23727 Eigenvalues --- 0.23769 0.24388 0.24617 0.24903 0.24979 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26340 0.27499 0.28082 0.29134 0.29550 Eigenvalues --- 0.30194 0.31975 0.33495 0.33765 0.34423 Eigenvalues --- 0.34431 0.34479 0.34533 0.34614 0.34842 Eigenvalues --- 0.35249 0.35391 0.35400 0.35438 0.35491 Eigenvalues --- 0.35533 0.35670 0.35692 0.35924 0.36018 Eigenvalues --- 0.36577 0.38381 0.41423 0.41751 0.42275 Eigenvalues --- 0.42970 0.43043 0.44045 0.45142 0.45487 Eigenvalues --- 0.46368 0.46661 0.46701 0.46931 0.47159 Eigenvalues --- 0.47671 0.48024 0.48468 0.48609 0.51072 Eigenvalues --- 0.52281 0.52894 0.53537 0.55271 0.58371 Eigenvalues --- 0.62045 0.63746 1.22269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.29745697D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36006 0.34533 0.29461 Iteration 1 RMS(Cart)= 0.06713537 RMS(Int)= 0.00047119 Iteration 2 RMS(Cart)= 0.00130705 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29872 -0.00040 0.00118 -0.00231 -0.00114 3.29758 R2 3.23632 0.00038 0.00105 -0.00106 -0.00001 3.23631 R3 2.56974 0.00035 0.00109 -0.00132 -0.00022 2.56952 R4 2.54426 -0.00065 -0.00306 0.00404 0.00098 2.54523 R5 2.66139 -0.00033 -0.00248 0.00325 0.00078 2.66217 R6 1.83933 -0.00038 -0.00145 0.00198 0.00053 1.83986 R7 2.56957 -0.00111 -0.00073 0.00012 -0.00061 2.56896 R8 2.55035 0.00096 0.00206 -0.00214 -0.00008 2.55027 R9 2.73351 -0.00059 -0.00300 0.00391 0.00091 2.73442 R10 2.50547 -0.00005 -0.00010 0.00008 -0.00002 2.50545 R11 2.56885 -0.00008 -0.00047 0.00059 0.00013 2.56898 R12 2.50038 -0.00185 -0.00274 0.00262 -0.00012 2.50027 R13 2.46838 -0.00028 -0.00081 0.00120 0.00039 2.46877 R14 2.60633 -0.00036 -0.00069 0.00080 0.00011 2.60644 R15 2.20920 -0.00039 -0.00042 0.00049 0.00007 2.20926 R16 2.04358 -0.00021 -0.00020 0.00001 -0.00020 2.04338 R17 2.04464 0.00012 0.00052 -0.00066 -0.00013 2.04451 R18 2.93044 -0.00024 -0.00037 0.00038 0.00001 2.93045 R19 2.06358 0.00062 0.00103 -0.00085 0.00018 2.06376 R20 2.06385 -0.00019 0.00058 -0.00101 -0.00043 2.06341 R21 2.95379 -0.00014 -0.00003 0.00044 0.00041 2.95420 R22 2.87340 -0.00033 0.00006 -0.00097 -0.00091 2.87249 R23 2.88880 -0.00002 -0.00003 0.00006 0.00002 2.88882 R24 2.83601 -0.00095 -0.00097 0.00099 0.00001 2.83602 R25 2.06752 -0.00019 0.00057 -0.00084 -0.00027 2.06725 R26 2.06461 -0.00019 -0.00026 0.00020 -0.00006 2.06455 R27 2.06400 0.00018 0.00038 -0.00032 0.00006 2.06406 R28 2.06579 0.00003 0.00004 -0.00005 -0.00002 2.06577 R29 2.59835 0.00034 0.00012 -0.00006 0.00006 2.59841 R30 2.04189 -0.00008 -0.00002 -0.00007 -0.00010 2.04179 R31 2.76593 0.00019 0.00003 0.00021 0.00023 2.76617 R32 2.69076 0.00054 0.00108 -0.00104 0.00004 2.69079 R33 2.65380 -0.00043 -0.00090 0.00091 0.00001 2.65381 R34 2.65277 -0.00069 -0.00104 0.00091 -0.00013 2.65264 R35 2.61405 0.00029 0.00009 0.00012 0.00022 2.61427 R36 2.05133 0.00016 0.00061 -0.00070 -0.00010 2.05124 R37 2.65444 -0.00055 -0.00073 0.00055 -0.00018 2.65426 R38 2.04985 0.00002 0.00025 -0.00035 -0.00010 2.04975 R39 2.65165 -0.00040 -0.00066 0.00059 -0.00007 2.65158 R40 2.61685 0.00034 0.00016 0.00008 0.00024 2.61709 R41 2.05012 -0.00004 0.00016 -0.00029 -0.00013 2.04998 R42 2.04946 -0.00004 0.00012 -0.00022 -0.00010 2.04936 R43 2.63811 -0.00021 -0.00027 0.00008 -0.00019 2.63792 R44 2.63822 0.00033 0.00007 0.00004 0.00011 2.63833 R45 2.62061 -0.00008 0.00032 -0.00057 -0.00025 2.62036 R46 2.04581 0.00007 -0.00001 0.00012 0.00010 2.04591 R47 2.62104 -0.00014 0.00028 -0.00051 -0.00023 2.62081 R48 2.62797 0.00012 0.00003 0.00011 0.00015 2.62811 R49 2.04809 -0.00003 0.00006 -0.00012 -0.00006 2.04803 R50 2.61832 -0.00010 -0.00019 0.00021 0.00002 2.61834 R51 2.04841 0.00008 0.00022 -0.00024 -0.00001 2.04839 A1 1.55994 -0.00060 -0.00095 0.00084 -0.00010 1.55984 A2 1.85833 -0.00044 0.00285 -0.00483 -0.00198 1.85635 A3 1.91266 0.00067 0.00037 0.00084 0.00121 1.91388 A4 2.10293 -0.00049 -0.00319 0.00365 0.00045 2.10339 A5 2.26367 -0.00018 0.00243 -0.00384 -0.00140 2.26228 A6 1.77874 -0.00159 -0.00191 -0.00029 -0.00220 1.77654 A7 1.78175 -0.00101 -0.00085 -0.00110 -0.00195 1.77980 A8 1.95524 -0.00007 0.00053 -0.00044 0.00008 1.95532 A9 2.01946 0.00168 0.00212 0.00042 0.00254 2.02201 A10 2.11599 -0.00087 -0.00095 -0.00046 -0.00141 2.11457 A11 2.14770 -0.00081 -0.00117 0.00004 -0.00113 2.14657 A12 1.93209 0.00025 0.00024 0.00015 0.00040 1.93248 A13 2.14005 0.00012 0.00004 0.00044 0.00049 2.14053 A14 2.21095 -0.00038 -0.00025 -0.00066 -0.00091 2.21004 A15 1.95667 0.00038 -0.00108 0.00284 0.00176 1.95843 A16 1.90323 -0.00011 0.00243 -0.00376 -0.00134 1.90190 A17 1.86138 -0.00022 -0.00160 0.00114 -0.00046 1.86091 A18 1.93175 -0.00023 -0.00182 0.00248 0.00065 1.93240 A19 1.91680 -0.00002 0.00102 -0.00206 -0.00104 1.91577 A20 1.89166 0.00021 0.00117 -0.00083 0.00034 1.89200 A21 1.91741 -0.00044 0.00075 -0.00212 -0.00137 1.91604 A22 1.92776 -0.00064 -0.00173 0.00279 0.00106 1.92882 A23 1.86405 0.00060 -0.00039 -0.00029 -0.00068 1.86337 A24 1.91014 0.00126 0.00204 -0.00021 0.00184 1.91197 A25 1.91162 -0.00062 -0.00177 0.00243 0.00066 1.91228 A26 1.93244 -0.00020 0.00102 -0.00261 -0.00160 1.93084 A27 1.93709 0.00022 -0.00135 0.00129 -0.00005 1.93703 A28 1.93216 -0.00014 -0.00157 0.00346 0.00189 1.93405 A29 1.88255 -0.00001 0.00115 -0.00186 -0.00072 1.88183 A30 1.92478 -0.00058 -0.00093 -0.00055 -0.00147 1.92331 A31 1.90332 -0.00012 0.00118 -0.00237 -0.00119 1.90213 A32 1.88241 0.00067 0.00170 -0.00014 0.00155 1.88396 A33 1.92343 0.00023 -0.00139 0.00231 0.00093 1.92436 A34 1.93384 0.00006 0.00145 -0.00171 -0.00025 1.93359 A35 1.93173 -0.00017 -0.00031 -0.00005 -0.00035 1.93138 A36 1.89484 -0.00009 0.00060 -0.00085 -0.00025 1.89459 A37 1.89086 -0.00011 -0.00091 0.00086 -0.00005 1.89081 A38 1.88797 0.00007 0.00054 -0.00058 -0.00004 1.88793 A39 1.98550 0.00069 0.00031 -0.00007 0.00024 1.98574 A40 2.13028 0.00116 -0.00069 0.00192 0.00122 2.13150 A41 2.16737 -0.00185 0.00040 -0.00193 -0.00153 2.16583 A42 1.93172 0.00037 0.00050 -0.00007 0.00043 1.93214 A43 2.10401 -0.00015 0.00078 -0.00136 -0.00058 2.10343 A44 2.24730 -0.00022 -0.00130 0.00146 0.00016 2.24746 A45 1.99235 -0.00040 -0.00039 -0.00026 -0.00066 1.99169 A46 2.08860 0.00026 -0.00019 0.00083 0.00065 2.08925 A47 2.20219 0.00013 0.00058 -0.00057 0.00001 2.20220 A48 2.11480 0.00018 0.00085 -0.00098 -0.00013 2.11467 A49 2.09726 0.00015 -0.00004 0.00040 0.00036 2.09761 A50 2.07113 -0.00033 -0.00081 0.00058 -0.00023 2.07090 A51 2.11110 0.00020 0.00045 -0.00032 0.00013 2.11123 A52 2.09640 -0.00020 -0.00115 0.00122 0.00007 2.09647 A53 2.07564 0.00001 0.00068 -0.00088 -0.00020 2.07544 A54 2.09200 0.00025 0.00103 -0.00107 -0.00004 2.09196 A55 2.10077 0.00010 0.00095 -0.00104 -0.00009 2.10069 A56 2.09040 -0.00035 -0.00198 0.00211 0.00013 2.09053 A57 2.09558 0.00018 0.00078 -0.00077 0.00001 2.09559 A58 2.09818 0.00038 0.00138 -0.00143 -0.00005 2.09813 A59 2.08942 -0.00056 -0.00216 0.00220 0.00004 2.08946 A60 2.09253 0.00037 0.00163 -0.00172 -0.00010 2.09244 A61 2.09050 -0.00037 -0.00206 0.00221 0.00014 2.09064 A62 2.10015 -0.00000 0.00044 -0.00048 -0.00005 2.10011 A63 2.11018 0.00007 -0.00015 0.00034 0.00019 2.11037 A64 2.08083 -0.00022 -0.00151 0.00174 0.00023 2.08106 A65 2.09215 0.00015 0.00167 -0.00208 -0.00042 2.09173 A66 2.10488 -0.00078 -0.00096 0.00014 -0.00081 2.10407 A67 2.13583 0.00064 0.00024 0.00036 0.00061 2.13644 A68 2.04197 0.00013 0.00056 -0.00038 0.00018 2.04215 A69 2.09354 0.00002 0.00029 -0.00053 -0.00025 2.09330 A70 2.08867 -0.00006 -0.00114 0.00151 0.00037 2.08904 A71 2.10094 0.00004 0.00083 -0.00095 -0.00012 2.10082 A72 2.07055 0.00006 0.00118 -0.00162 -0.00044 2.07011 A73 2.07513 -0.00005 -0.00010 0.00009 -0.00001 2.07512 A74 2.13750 -0.00001 -0.00107 0.00153 0.00045 2.13795 A75 2.06284 0.00004 0.00080 -0.00111 -0.00030 2.06253 A76 2.09968 -0.00009 -0.00155 0.00207 0.00052 2.10020 A77 2.12066 0.00005 0.00075 -0.00096 -0.00021 2.12045 A78 2.08088 0.00007 -0.00002 0.00012 0.00011 2.08099 A79 2.12028 0.00005 0.00093 -0.00120 -0.00027 2.12000 A80 2.08203 -0.00012 -0.00091 0.00108 0.00017 2.08219 A81 2.08080 0.00061 0.00099 -0.00074 0.00025 2.08105 A82 2.05268 -0.00037 -0.00045 0.00035 -0.00010 2.05258 A83 2.14963 -0.00025 -0.00055 0.00037 -0.00018 2.14945 A84 3.13752 0.00024 0.00210 -0.00068 0.00142 3.13894 A85 3.14436 -0.00008 -0.00125 0.00215 0.00090 3.14527 D1 0.00063 -0.00000 -0.00133 0.00307 0.00174 0.00237 D2 3.13289 -0.00014 0.00116 -0.00574 -0.00458 3.12831 D3 0.00358 0.00002 0.00105 -0.00192 -0.00087 0.00272 D4 -3.12040 -0.00002 0.00168 -0.00311 -0.00143 -3.12183 D5 1.18994 0.00011 -0.03070 0.03935 0.00864 1.19858 D6 -0.91887 -0.00077 -0.03263 0.03919 0.00656 -0.91231 D7 -3.02144 -0.00053 -0.03264 0.04093 0.00830 -3.01315 D8 0.00927 0.00007 0.00158 -0.00166 -0.00007 0.00920 D9 3.06478 0.00007 -0.00233 0.00522 0.00288 3.06766 D10 -0.01175 -0.00009 -0.00163 0.00136 -0.00027 -0.01202 D11 -3.13910 -0.00010 -0.00493 0.00630 0.00138 -3.13773 D12 -3.05690 -0.00008 0.00316 -0.00687 -0.00371 -3.06062 D13 0.09893 -0.00009 -0.00014 -0.00192 -0.00207 0.09686 D14 -1.57994 -0.00004 -0.00567 0.00978 0.00412 -1.57583 D15 2.55781 0.00008 -0.00434 0.00738 0.00304 2.56086 D16 0.51857 0.00001 -0.00608 0.00965 0.00357 0.52214 D17 1.45618 0.00001 -0.01069 0.01858 0.00790 1.46408 D18 -0.68925 0.00013 -0.00935 0.01618 0.00683 -0.68242 D19 -2.72849 0.00006 -0.01110 0.01845 0.00735 -2.72114 D20 -0.00422 -0.00005 -0.00113 0.00152 0.00038 -0.00384 D21 3.12871 -0.00001 -0.00056 0.00087 0.00031 3.12902 D22 -0.00246 0.00000 0.00021 -0.00075 -0.00053 -0.00300 D23 -3.13522 -0.00004 -0.00038 -0.00008 -0.00046 -3.13568 D24 0.00840 0.00004 0.00085 -0.00040 0.00045 0.00885 D25 3.13504 0.00006 0.00431 -0.00558 -0.00127 3.13377 D26 -0.00468 -0.00002 0.00121 -0.00331 -0.00210 -0.00678 D27 -3.13671 0.00010 -0.00134 0.00569 0.00435 -3.13236 D28 0.00761 0.00003 -0.00038 0.00180 0.00142 0.00903 D29 3.13925 0.00005 -0.00016 0.00151 0.00135 3.14060 D30 0.96986 0.00011 -0.02204 0.01858 -0.00346 0.96640 D31 3.08925 -0.00015 -0.02240 0.02056 -0.00184 3.08742 D32 -1.07242 0.00001 -0.02097 0.01874 -0.00223 -1.07464 D33 3.09909 0.00006 -0.02098 0.01750 -0.00348 3.09561 D34 -1.06470 -0.00020 -0.02133 0.01948 -0.00186 -1.06655 D35 1.05682 -0.00004 -0.01991 0.01766 -0.00225 1.05457 D36 -1.09611 0.00016 -0.02003 0.01672 -0.00331 -1.09942 D37 1.02328 -0.00010 -0.02038 0.01870 -0.00168 1.02160 D38 -3.13839 0.00006 -0.01895 0.01688 -0.00207 -3.14046 D39 -0.97764 -0.00053 -0.02320 -0.02767 -0.05087 -1.02851 D40 1.16584 -0.00122 -0.02641 -0.02505 -0.05146 1.11438 D41 -3.06161 -0.00050 -0.02456 -0.02438 -0.04894 -3.11055 D42 -3.09078 -0.00040 -0.02436 -0.02669 -0.05105 3.14136 D43 -0.94730 -0.00109 -0.02757 -0.02406 -0.05163 -0.99893 D44 1.10844 -0.00037 -0.02572 -0.02339 -0.04911 1.05933 D45 1.08349 -0.00032 -0.02414 -0.02791 -0.05204 1.03145 D46 -3.05622 -0.00101 -0.02735 -0.02528 -0.05263 -3.10885 D47 -1.00048 -0.00029 -0.02550 -0.02461 -0.05011 -1.05059 D48 -0.04543 0.00019 0.00416 0.00318 0.00734 -0.03810 D49 3.13132 0.00040 0.00916 -0.00090 0.00826 3.13958 D50 2.03014 -0.00033 0.00387 0.00181 0.00568 2.03582 D51 -1.07630 -0.00012 0.00888 -0.00228 0.00660 -1.06969 D52 -2.14501 0.00072 0.00591 0.00146 0.00737 -2.13763 D53 1.03174 0.00092 0.01091 -0.00262 0.00830 1.04004 D54 1.01772 -0.00018 -0.00444 0.00837 0.00393 1.02164 D55 3.11528 -0.00010 -0.00366 0.00771 0.00406 3.11933 D56 -1.07352 -0.00008 -0.00222 0.00583 0.00361 -1.06991 D57 -1.13002 0.00026 -0.00087 0.00344 0.00258 -1.12744 D58 0.96754 0.00034 -0.00008 0.00279 0.00271 0.97025 D59 3.06194 0.00035 0.00135 0.00091 0.00226 3.06419 D60 3.08920 -0.00014 -0.00311 0.00537 0.00227 3.09147 D61 -1.09642 -0.00006 -0.00232 0.00472 0.00240 -1.09402 D62 0.99797 -0.00005 -0.00089 0.00284 0.00195 0.99992 D63 2.33682 0.00005 -0.00291 -0.00108 -0.00398 2.33284 D64 -0.81510 -0.00008 -0.00016 -0.01081 -0.01096 -0.82606 D65 -1.79576 -0.00017 -0.00634 0.00257 -0.00377 -1.79953 D66 1.33551 -0.00031 -0.00359 -0.00716 -0.01075 1.32476 D67 0.28099 -0.00025 -0.00442 -0.00069 -0.00512 0.27588 D68 -2.87093 -0.00038 -0.00167 -0.01043 -0.01209 -2.88302 D69 -0.00703 -0.00003 -0.00063 0.00053 -0.00009 -0.00712 D70 -3.13790 -0.00005 -0.00085 0.00083 -0.00002 -3.13792 D71 3.11511 0.00001 -0.00129 0.00181 0.00052 3.11563 D72 -0.01576 -0.00001 -0.00152 0.00211 0.00059 -0.01517 D73 2.99734 0.00004 -0.00441 0.00767 0.00326 3.00060 D74 -0.14714 0.00006 -0.00446 0.00790 0.00345 -0.14369 D75 -0.15550 0.00006 -0.00418 0.00735 0.00318 -0.15233 D76 2.98320 0.00007 -0.00422 0.00758 0.00336 2.98656 D77 3.13331 0.00001 -0.00070 0.00119 0.00049 3.13380 D78 -0.01930 -0.00000 -0.00211 0.00292 0.00082 -0.01848 D79 -0.00544 -0.00000 -0.00066 0.00096 0.00031 -0.00513 D80 3.12515 -0.00002 -0.00207 0.00270 0.00063 3.12578 D81 -3.13479 -0.00001 0.00064 -0.00108 -0.00044 -3.13524 D82 0.00002 0.00002 0.00084 -0.00107 -0.00024 -0.00022 D83 0.00398 0.00000 0.00060 -0.00086 -0.00026 0.00372 D84 3.13879 0.00003 0.00080 -0.00085 -0.00005 3.13874 D85 0.00299 -0.00000 0.00011 -0.00018 -0.00007 0.00292 D86 3.13921 -0.00001 -0.00024 0.00017 -0.00007 3.13915 D87 -3.12772 0.00002 0.00152 -0.00191 -0.00039 -3.12811 D88 0.00850 0.00001 0.00117 -0.00156 -0.00039 0.00811 D89 3.14109 -0.00000 0.00053 -0.00084 -0.00031 3.14077 D90 0.00099 0.00000 0.00050 -0.00071 -0.00022 0.00077 D91 0.00483 0.00001 0.00087 -0.00119 -0.00031 0.00451 D92 -3.13527 0.00001 0.00083 -0.00105 -0.00022 -3.13549 D93 3.14067 0.00000 -0.00059 0.00094 0.00036 3.14103 D94 0.00123 -0.00002 -0.00096 0.00119 0.00023 0.00146 D95 -0.00242 -0.00000 -0.00055 0.00081 0.00026 -0.00216 D96 3.14133 -0.00002 -0.00092 0.00106 0.00013 3.14146 D97 -0.00011 -0.00000 -0.00000 -0.00002 -0.00002 -0.00013 D98 -3.13488 -0.00003 -0.00019 -0.00005 -0.00023 -3.13511 D99 3.13932 0.00002 0.00037 -0.00026 0.00011 3.13943 D100 0.00455 -0.00001 0.00018 -0.00029 -0.00010 0.00445 D101 -3.10530 0.00006 0.00276 -0.00257 0.00020 -3.10511 D102 0.02690 0.00007 0.00030 0.00065 0.00095 0.02785 D103 0.00297 -0.00012 -0.00199 0.00132 -0.00067 0.00230 D104 3.13517 -0.00011 -0.00445 0.00453 0.00008 3.13525 D105 -0.02452 0.00024 -0.00225 0.00561 0.00336 -0.02116 D106 3.10377 -0.00008 -0.00313 0.00322 0.00009 3.10385 D107 -3.13215 0.00045 0.00261 0.00166 0.00427 -3.12788 D108 -0.00387 0.00013 0.00173 -0.00073 0.00100 -0.00287 D109 3.13939 0.00005 0.00099 -0.00072 0.00026 3.13966 D110 0.00012 0.00003 0.00095 -0.00114 -0.00019 -0.00008 D111 0.00726 0.00004 0.00349 -0.00398 -0.00050 0.00676 D112 -3.13202 0.00002 0.00344 -0.00439 -0.00095 -3.13297 D113 3.14143 0.00005 0.00044 -0.00013 0.00031 -3.14145 D114 -0.00008 -0.00004 -0.00070 0.00036 -0.00035 -0.00043 D115 -0.00249 0.00007 0.00048 0.00028 0.00076 -0.00172 D116 3.13920 -0.00002 -0.00066 0.00077 0.00011 3.13930 D117 0.00164 -0.00007 -0.00077 0.00033 -0.00044 0.00120 D118 -3.14156 -0.00015 -0.00079 -0.00067 -0.00146 3.14016 D119 -3.14004 0.00002 0.00039 -0.00017 0.00022 -3.13982 D120 -0.00006 -0.00005 0.00037 -0.00117 -0.00080 -0.00086 D121 3.13005 -0.00034 -0.00121 -0.00246 -0.00366 3.12639 D122 0.00157 -0.00003 -0.00035 -0.00009 -0.00044 0.00112 D123 -0.00996 -0.00027 -0.00119 -0.00148 -0.00267 -0.01263 D124 -3.13845 0.00004 -0.00033 0.00089 0.00055 -3.13790 Item Value Threshold Converged? Maximum Force 0.001848 0.000002 NO RMS Force 0.000403 0.000001 NO Maximum Displacement 0.266610 0.000006 NO RMS Displacement 0.067272 0.000004 NO Predicted change in Energy=-1.658550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944195 8.006598 6.704432 2 9 0 -2.021732 10.796603 2.875210 3 9 0 2.353529 9.508588 -0.068720 4 8 0 1.115563 8.398993 4.422697 5 7 0 1.142382 11.189053 5.036081 6 7 0 2.209706 10.924811 5.835495 7 7 0 2.704298 12.577232 4.351351 8 7 0 -0.470515 7.349687 6.506385 9 7 0 3.682859 4.165892 12.065383 10 6 0 3.108832 11.786385 5.380432 11 6 0 1.461899 12.164504 4.159908 12 6 0 -0.062347 10.393317 5.132079 13 6 0 -0.036002 9.172242 4.176551 14 6 0 -1.326512 8.315402 4.387032 15 6 0 -1.334487 7.100658 3.458998 16 6 0 -1.447457 7.875893 5.816884 17 6 0 -2.174724 7.311668 8.067488 18 6 0 -0.858424 7.026967 7.790036 19 6 0 2.911823 4.657375 11.336874 20 6 0 0.107614 6.424021 8.709772 21 6 0 -0.200074 6.237557 10.067238 22 6 0 0.712591 5.658913 10.930976 23 6 0 1.968701 5.252525 10.451534 24 6 0 2.289754 5.437440 9.098175 25 6 0 1.367096 6.016382 8.242907 26 6 0 0.058457 9.653648 2.737840 27 6 0 1.172732 9.341897 1.956937 28 6 0 1.265690 9.823977 0.660130 29 6 0 0.283274 10.618592 0.088414 30 6 0 -0.833457 10.935170 0.854472 31 6 0 -0.924514 10.451914 2.149834 32 1 0 4.095624 11.848665 5.818150 33 1 0 0.762392 12.541576 3.425719 34 1 0 0.993485 7.997145 5.301068 35 1 0 -2.189133 8.946641 4.154374 36 1 0 -2.726777 7.137839 8.979867 37 1 0 -1.161408 6.557467 10.456771 38 1 0 0.465509 5.521635 11.978179 39 1 0 3.259622 5.124087 8.726739 40 1 0 1.613641 6.153478 7.195766 41 1 0 1.964165 8.730519 2.371641 42 1 0 0.392973 10.978132 -0.928076 43 1 0 -1.632509 11.553260 0.461466 44 1 0 -0.925340 11.029050 4.922895 45 1 0 -0.129021 10.051093 6.166830 46 1 0 -0.452802 6.481182 3.639177 47 1 0 -2.226387 6.492268 3.624502 48 1 0 -1.325754 7.415065 2.412064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.826800 0.000000 3 F 8.729114 5.428501 0.000000 4 O 4.673534 4.240975 4.789216 0.000000 5 N 5.441647 3.851622 5.509068 2.856815 0.000000 6 N 5.986126 5.165732 6.073395 3.094010 1.359436 7 N 7.637614 5.261653 5.392276 4.470665 2.198972 8 N 2.567070 5.241463 7.474496 2.821071 4.416329 9 N 9.349259 12.687314 13.324713 9.106086 10.256213 10 C 7.258023 5.794695 5.954167 4.045343 2.083821 11 C 6.570878 3.956929 5.072494 3.790525 1.349546 12 C 4.058789 3.015839 5.802372 2.422400 1.446991 13 C 4.025729 2.876658 4.883166 1.408759 2.488957 14 C 2.842991 2.987523 5.900858 2.443766 3.843771 15 C 3.734264 3.804355 5.643083 2.935496 5.033592 16 C 1.745007 4.184947 7.193992 2.964197 4.277142 17 C 1.712582 6.255232 9.567101 5.029192 5.935212 18 C 2.547283 6.302297 8.845063 4.137397 5.376845 19 C 8.183506 11.559837 12.406996 8.064249 9.246283 20 C 3.979884 7.595768 9.571866 4.826540 6.105103 21 C 4.687021 8.707962 10.952543 6.185754 7.185545 22 C 6.061962 9.938196 11.768857 7.073056 8.094255 23 C 6.764779 10.201031 11.355083 6.853830 8.077890 24 C 6.302761 9.275496 10.030468 5.657704 7.134293 25 C 4.991502 7.946498 9.069273 4.509336 6.090218 26 C 5.240472 2.377478 3.628385 2.351675 2.968884 27 C 6.424236 3.628221 2.350607 2.640513 3.590826 28 C 7.586803 4.081633 1.346880 4.026168 4.585585 29 C 7.810938 3.620907 2.354306 4.940175 5.053998 30 C 6.874138 2.348315 3.611689 4.791983 4.631873 31 C 5.550049 1.359731 4.069080 3.679987 3.625721 32 H 8.068830 6.869481 6.570091 4.767419 3.125438 33 H 6.712285 3.331567 4.893040 4.275475 2.137048 34 H 4.180292 4.776325 5.741847 0.973612 3.206348 35 H 2.820743 2.255358 6.227848 3.360495 4.111545 36 H 2.445325 7.151955 10.644570 6.092773 6.850998 37 H 4.399814 8.728717 11.482590 6.707150 7.492858 38 H 6.753779 10.810906 12.829193 8.110923 8.987242 39 H 7.133438 9.711360 9.869395 5.817798 7.408608 40 H 4.944626 7.310386 8.035979 3.602823 5.499395 41 H 6.587042 4.517705 2.590822 2.244296 3.717386 42 H 8.844313 4.508740 2.596504 5.983716 6.014754 43 H 7.298901 2.559334 4.511129 5.761307 5.362814 44 H 4.047822 2.334335 6.162711 3.366405 2.076989 45 H 3.520536 3.869482 6.733458 2.705628 2.046952 46 H 4.234350 4.654895 5.548800 2.598399 5.163333 47 H 3.506339 4.373857 6.611635 3.929548 5.949870 48 H 4.625330 3.483344 4.906552 3.312218 5.217293 6 7 8 9 10 6 N 0.000000 7 N 2.275478 0.000000 8 N 4.518317 6.484662 0.000000 9 N 9.309386 11.454890 7.634757 0.000000 10 C 1.325828 1.359447 5.810661 10.153324 0.000000 11 C 2.214417 1.323084 5.694088 11.463288 2.084476 12 C 2.437110 3.610172 3.364373 10.043809 3.472563 13 C 3.296482 4.374215 2.989755 10.056198 4.262986 14 C 4.627299 5.866166 2.481329 10.063265 5.718990 15 C 5.730025 6.863012 3.177268 10.385397 6.737287 16 C 4.761416 6.441074 1.306415 8.895391 6.020150 17 C 6.104082 8.083359 2.311453 7.758243 7.426932 18 C 5.331683 7.437943 1.379269 6.862040 6.648111 19 C 8.368925 10.562421 6.482467 1.169092 9.291975 20 C 5.739109 7.974999 2.458863 5.398300 6.989046 21 C 6.759072 9.016553 3.740274 4.833378 7.981510 22 C 7.478968 9.753025 4.882158 3.512617 8.607928 23 C 7.317154 9.560579 5.090389 2.592993 8.349090 24 C 6.384570 8.583753 4.241833 3.515949 7.402810 25 C 5.531573 7.744486 2.858325 4.837188 6.672356 26 C 3.979848 4.260427 4.448593 11.412923 4.564718 27 C 4.315570 4.306542 5.231313 11.630668 4.630802 28 C 5.374700 4.824429 6.581430 12.959029 5.434103 29 C 6.069089 5.279229 7.241843 14.022920 6.111708 30 C 5.837083 5.238344 6.703099 13.852969 6.062222 31 C 4.861179 4.746781 5.367445 12.611902 5.337177 32 H 2.100118 2.148976 6.447022 9.910766 1.081311 33 H 3.242786 2.151526 6.161678 12.382447 3.145949 34 H 3.214970 4.980566 2.003818 8.226006 4.340429 35 H 5.107749 6.096364 3.322027 10.950794 6.134802 36 H 6.971161 8.972554 3.354655 7.709494 8.283673 37 H 7.196826 9.405180 4.087848 5.636859 8.446641 38 H 8.364754 10.628364 5.844523 3.492418 9.474413 39 H 6.565822 8.660356 4.878236 3.499116 7.456991 40 H 4.997124 7.109490 2.499973 5.652019 6.104152 41 H 4.107735 4.389106 4.993042 10.851652 4.438626 42 H 7.003517 5.980944 8.317597 15.035289 6.915666 43 H 6.636095 5.915034 7.453946 14.747109 6.836000 44 H 3.266836 3.987205 4.031380 10.924906 4.130065 45 H 2.518494 4.207736 2.743995 9.162912 3.756774 46 H 5.626598 6.901906 2.995914 9.667741 6.622869 47 H 6.649425 7.865542 3.481882 10.563128 7.718519 48 H 6.044640 6.830089 4.183201 11.350325 6.898203 11 12 13 14 15 11 C 0.000000 12 C 2.530918 0.000000 13 C 3.346284 1.550727 0.000000 14 C 4.758404 2.543805 1.563296 0.000000 15 C 5.826970 3.906296 2.548020 1.528697 0.000000 16 C 5.440781 2.953796 2.522582 1.500758 2.484629 17 C 7.214168 4.751350 4.814069 3.908031 4.689212 18 C 6.704925 4.362429 4.282039 3.668734 4.357747 19 C 10.486568 8.958025 8.963477 8.924403 9.276946 20 C 7.449060 5.346409 5.303154 4.931544 5.487087 21 C 8.531554 6.453302 6.583274 6.152321 6.760228 22 C 9.419742 7.526110 7.650238 7.351060 7.880332 23 C 9.360388 7.671343 7.665405 7.551015 7.951240 24 C 8.386013 6.769270 6.601535 6.599615 6.906645 25 C 7.381007 5.556808 5.335109 5.235341 5.600000 26 C 3.208789 2.508802 1.520054 2.535523 2.996351 27 C 3.592187 3.565450 2.533082 3.633906 3.683135 28 C 4.214857 4.699592 3.805835 4.783839 4.691593 29 C 4.511770 5.060510 4.348187 5.135583 5.133599 30 C 4.207830 4.380199 3.844484 4.425525 4.662410 31 C 3.559259 3.104924 2.556286 3.119510 3.621175 32 H 3.128263 4.458414 5.189260 6.628092 7.589155 33 H 1.081909 2.864764 3.543105 4.811257 5.831089 34 H 4.346094 2.623925 1.924899 2.513790 3.101027 35 H 4.866693 2.751726 2.165031 1.093941 2.149796 36 H 8.126768 5.701122 5.869489 4.943837 5.693843 37 H 8.830124 6.653873 6.895270 6.321339 7.020958 38 H 10.307563 8.419086 8.628085 8.285046 8.849280 39 H 8.582262 7.191790 6.924803 7.074615 7.263730 40 H 6.735866 5.004396 4.577108 4.605150 4.853045 41 H 3.904155 3.806792 2.730107 3.881066 3.836651 42 H 5.332698 6.105309 5.431617 6.188467 6.104533 43 H 4.860808 5.062164 4.692541 5.097787 5.375842 44 H 2.751420 1.092095 2.189906 2.794991 4.212204 45 H 3.320432 1.091912 2.177669 2.759400 4.182173 46 H 6.019751 4.205475 2.775662 2.164953 1.092512 47 H 6.787074 4.708933 3.504969 2.171415 1.092253 48 H 5.777814 4.226661 2.804380 2.170508 1.093159 16 17 18 19 20 16 C 0.000000 17 C 2.431560 0.000000 18 C 2.227322 1.375019 0.000000 19 C 7.735145 6.603568 5.692960 0.000000 20 C 3.590958 2.531701 1.463793 4.229219 0.000000 21 C 4.722882 3.008647 2.498448 3.713874 1.404334 22 C 5.977855 4.389505 3.768974 2.450399 2.425930 23 C 6.327098 5.204970 4.269058 1.423907 2.805313 24 C 5.538923 4.950415 3.761496 2.450968 2.426094 25 C 4.155126 3.775317 2.485822 3.715604 1.403718 26 C 3.861179 6.235152 5.767566 10.346393 6.789469 27 C 4.890169 7.257143 6.596177 10.627908 7.432985 28 C 6.143966 8.545005 7.947999 11.974824 8.814623 29 C 6.582795 8.980152 8.574277 12.998971 9.589218 30 C 5.861886 8.182687 7.960950 12.779617 9.107240 31 C 4.511830 6.814896 6.598978 11.519370 7.766724 32 H 6.819726 8.059846 7.188860 9.141792 7.327514 33 H 5.689437 7.584498 7.217009 11.373964 8.110144 34 H 2.497792 4.261515 3.250504 7.159961 3.857298 35 H 2.111995 4.240968 4.321339 9.798258 5.691248 36 H 3.490822 1.080469 2.217821 6.595605 2.935347 37 H 4.832041 2.702647 2.724648 4.579972 2.163384 38 H 6.867571 5.046638 4.643207 2.672578 3.409527 39 H 6.180314 5.895103 4.632135 2.674246 3.409585 40 H 3.773374 4.056231 2.688354 4.590466 2.152562 41 H 4.923337 7.182354 6.342563 9.892622 6.995614 42 H 7.648892 10.047696 9.653143 14.025889 10.663464 43 H 6.499060 8.725634 8.648380 13.655721 9.867709 44 H 3.318768 5.026764 4.923581 9.821467 6.050928 45 H 2.567533 3.911758 3.508870 8.066492 4.436012 46 H 2.770735 4.823346 4.206191 8.596600 5.101791 47 H 2.706971 4.518209 4.416887 9.447154 5.595729 48 H 3.438019 5.719726 5.412171 10.257395 6.534358 21 22 23 24 25 21 C 0.000000 22 C 1.383413 0.000000 23 C 2.412790 1.404574 0.000000 24 C 2.788999 2.428096 1.403156 0.000000 25 C 2.415186 2.789601 2.413180 1.384903 0.000000 26 C 8.090525 9.138560 9.084052 7.950406 6.726664 27 C 8.791957 9.711307 9.461222 8.215218 7.114088 28 C 10.173719 11.097025 10.828850 9.565094 8.485669 29 C 10.908897 11.930796 11.791081 10.585183 9.426068 30 C 10.360686 11.478898 11.499919 10.389328 9.144719 31 C 8.998384 10.137132 10.213842 9.151826 7.877243 32 H 8.245745 8.711999 8.336733 7.424523 6.880395 33 H 9.207431 10.183438 10.195466 9.218370 8.133211 34 H 5.218919 6.102630 5.917033 4.759246 3.566150 35 H 6.801283 8.071648 8.401684 7.537645 6.160299 36 H 2.894324 4.221766 5.269509 5.298201 4.308197 37 H 1.085468 2.131699 3.391236 3.874372 3.404012 38 H 2.146448 1.084679 2.159318 3.410188 3.874260 39 H 3.873791 3.410582 2.158215 1.084804 2.147543 40 H 3.397349 3.874052 3.396735 2.142195 1.084474 41 H 8.373829 9.179511 8.796655 7.496442 6.495752 42 H 11.988398 13.001283 12.835926 11.611320 10.472574 43 H 11.071560 12.241466 12.347852 11.286282 10.010269 44 H 7.067439 8.223031 8.503504 7.683482 6.434639 45 H 5.455391 6.534267 6.766490 5.977378 4.777798 46 H 6.437640 7.429981 7.333586 6.197716 4.972163 47 H 6.758673 7.919384 8.108273 7.174210 5.871052 48 H 7.826581 8.933688 8.953384 7.854106 6.573164 26 27 28 29 30 26 C 0.000000 27 C 1.395925 0.000000 28 C 2.409005 1.386633 0.000000 29 C 2.828624 2.431555 1.386872 0.000000 30 C 2.446402 2.789039 2.383052 1.390738 0.000000 31 C 1.396142 2.380711 2.722226 2.394991 1.385565 32 H 5.532190 5.453087 6.221982 6.991207 7.054674 33 H 3.051037 3.544523 3.909877 3.881369 3.426163 34 H 3.191930 3.608837 4.994969 5.877767 5.633997 35 H 2.749198 4.035727 4.991519 5.043832 4.084294 36 H 7.283524 8.329801 9.611095 10.011691 9.166593 37 H 8.405731 9.243833 10.608255 11.228654 10.558219 38 H 10.130306 10.748017 12.134607 12.937492 12.439073 39 H 8.162799 8.244711 9.546460 10.661561 10.606346 40 H 5.877321 6.148638 7.503878 8.498328 8.310528 41 H 2.148951 1.082649 2.147740 3.406367 3.871560 42 H 3.912172 3.407137 2.148512 1.083768 2.164128 43 H 3.413176 3.872458 3.380747 2.164023 1.083962 44 H 2.762979 4.005658 4.942062 5.000142 4.070543 45 H 3.457034 4.463263 5.685116 6.118756 5.431295 46 H 3.337415 3.695401 4.796063 5.501626 5.266639 47 H 4.000126 4.738689 5.664132 5.985722 5.417813 48 H 2.652060 3.187829 3.948128 4.272108 3.880668 31 32 33 34 35 31 C 0.000000 32 H 6.372538 0.000000 33 H 2.973251 4.161044 0.000000 34 H 4.431127 4.972408 4.921604 0.000000 35 H 2.807720 7.119555 4.708077 3.513617 0.000000 36 H 7.802602 8.873189 8.498425 5.302105 5.181332 37 H 9.177584 8.783505 9.431133 5.770400 6.817960 38 H 11.083149 9.547512 11.068527 7.140779 8.943697 39 H 9.441844 7.374194 9.452836 5.012490 8.075108 40 H 7.097902 6.363428 7.466303 2.715434 5.613636 41 H 3.369994 5.113157 4.132734 3.172002 4.524900 42 H 3.389130 7.744612 4.640728 6.931748 6.051902 43 H 2.136541 7.848111 3.936892 6.554659 4.554324 44 H 2.832482 5.165591 2.716194 3.607957 2.554256 45 H 4.114574 4.604397 3.809306 2.495649 3.084453 46 H 4.267010 7.365188 6.184710 2.674281 3.059209 47 H 4.421349 8.571517 6.750293 3.929772 2.511196 48 H 3.074445 7.787784 5.627519 3.750204 2.475236 36 37 38 39 40 36 H 0.000000 37 H 2.229004 0.000000 38 H 4.668264 2.456520 0.000000 39 H 6.321095 4.959143 4.305459 0.000000 40 H 4.794914 4.300960 4.958720 2.472403 0.000000 41 H 8.258947 8.936481 10.238578 7.421039 5.480529 42 H 11.074656 12.311503 14.012495 11.649161 9.527021 43 H 9.656941 11.184186 13.168784 11.557766 9.222036 44 H 5.903026 7.118608 9.057766 8.176291 5.948409 45 H 4.811295 5.628041 7.391971 6.504723 4.391695 46 H 5.841672 6.854746 8.444110 6.442600 4.126368 47 H 5.417294 6.915080 8.830195 7.615841 5.254952 48 H 6.721290 8.091959 9.914850 8.133226 5.754603 41 42 43 44 45 41 H 0.000000 42 H 4.290517 0.000000 43 H 4.955068 2.522731 0.000000 44 H 4.487915 5.997866 4.547443 0.000000 45 H 4.530872 7.174229 6.088363 1.771411 0.000000 46 H 3.536650 6.465113 6.100453 4.749140 4.386130 47 H 4.913263 6.907242 5.997594 4.894992 4.850527 48 H 3.543391 5.177451 4.585149 4.418766 4.741210 46 47 48 46 H 0.000000 47 H 1.773680 0.000000 48 H 1.772001 1.769944 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2365825 0.0717004 0.0646401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.1763690261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.024626 -0.000542 -0.001850 Rot= 1.000000 -0.000177 -0.000385 0.000659 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2339 66. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2429 621. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28027109 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000135384 0.000405817 -0.000224358 2 9 -0.000310408 0.000237914 0.000265195 3 9 -0.000826452 0.000243892 0.000441435 4 8 -0.001015229 0.000230694 0.000295126 5 7 -0.000118390 -0.000957970 0.000710864 6 7 -0.000161383 -0.000568551 0.000230691 7 7 -0.000768377 -0.000166899 -0.000253700 8 7 -0.000240998 0.000222924 0.000235198 9 7 -0.000248577 0.000270993 -0.000323177 10 6 -0.001004671 0.000184096 -0.000529434 11 6 0.001316895 0.000860262 0.000161603 12 6 0.000911239 0.000013377 -0.000252977 13 6 0.000344605 -0.000071254 0.000075617 14 6 0.000349099 0.000047460 0.000191261 15 6 0.000023788 -0.000109040 0.000144871 16 6 0.000034191 -0.000171144 -0.000220347 17 6 0.000052086 -0.000075400 -0.000125794 18 6 0.000312805 -0.000109811 -0.000052848 19 6 0.000510324 -0.000574336 0.000709887 20 6 0.000197761 -0.000032370 0.000036186 21 6 0.000414460 -0.000162989 -0.000474521 22 6 0.000237206 0.000062788 -0.000620010 23 6 0.000102346 0.000055635 -0.000004184 24 6 -0.000691708 0.000177124 0.000394555 25 6 -0.000365756 0.000131388 0.000132703 26 6 -0.000001251 -0.000021197 -0.000293157 27 6 -0.000062549 -0.000048110 0.000127631 28 6 0.000869254 -0.000190245 -0.000542401 29 6 0.000030871 -0.000087439 0.000002326 30 6 0.000049684 -0.000073200 0.000115989 31 6 0.000335721 0.000148383 -0.000132640 32 1 -0.000058445 -0.000008206 -0.000028976 33 1 0.000013312 0.000019145 -0.000287947 34 1 0.000437383 -0.000105770 -0.000237287 35 1 -0.000154636 0.000159165 -0.000047201 36 1 0.000050231 -0.000037822 -0.000020148 37 1 -0.000180676 0.000132868 -0.000016250 38 1 0.000190850 -0.000091495 0.000087946 39 1 0.000054087 -0.000035697 0.000168691 40 1 -0.000170892 0.000107781 -0.000090481 41 1 -0.000038268 0.000126510 0.000087542 42 1 0.000093340 -0.000034132 0.000014178 43 1 -0.000112453 0.000018557 0.000047547 44 1 -0.000309580 0.000238976 -0.000365382 45 1 0.000000854 -0.000222321 0.000378623 46 1 0.000075076 0.000090091 -0.000021299 47 1 -0.000080691 -0.000189040 0.000029107 48 1 0.000049307 -0.000041399 0.000079748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316895 RMS 0.000335011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374372 RMS 0.000236245 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= -1.45D-04 DEPred=-1.66D-04 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.8946D-01 4.7294D-01 Trust test= 8.76D-01 RLast= 1.58D-01 DXMaxT set to 3.89D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00239 0.00384 0.00470 0.00690 0.00781 Eigenvalues --- 0.01090 0.01204 0.01295 0.01461 0.01530 Eigenvalues --- 0.01687 0.01713 0.01766 0.01799 0.01805 Eigenvalues --- 0.01979 0.02049 0.02051 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 0.02330 Eigenvalues --- 0.02435 0.02484 0.02520 0.04220 0.04509 Eigenvalues --- 0.04898 0.05314 0.05403 0.05601 0.05640 Eigenvalues --- 0.05897 0.06519 0.07297 0.09550 0.12612 Eigenvalues --- 0.15743 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16070 0.16292 0.16481 Eigenvalues --- 0.17581 0.18813 0.19275 0.21950 0.22024 Eigenvalues --- 0.22382 0.22832 0.23242 0.23518 0.23731 Eigenvalues --- 0.23766 0.24378 0.24618 0.24932 0.24985 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25220 Eigenvalues --- 0.26576 0.27298 0.28119 0.29191 0.29553 Eigenvalues --- 0.30100 0.31666 0.33636 0.34078 0.34431 Eigenvalues --- 0.34481 0.34525 0.34602 0.34793 0.34959 Eigenvalues --- 0.35297 0.35397 0.35401 0.35450 0.35495 Eigenvalues --- 0.35532 0.35691 0.35761 0.35927 0.36024 Eigenvalues --- 0.36591 0.39816 0.41447 0.41944 0.42274 Eigenvalues --- 0.42978 0.43026 0.44278 0.45142 0.46028 Eigenvalues --- 0.46419 0.46661 0.46722 0.46935 0.47194 Eigenvalues --- 0.47691 0.48022 0.48451 0.48851 0.51011 Eigenvalues --- 0.52751 0.52867 0.53534 0.56151 0.58749 Eigenvalues --- 0.62879 0.64673 1.22499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.09564666D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60600 0.15326 0.22982 0.01091 Iteration 1 RMS(Cart)= 0.02033859 RMS(Int)= 0.00004722 Iteration 2 RMS(Cart)= 0.00011432 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29758 -0.00011 0.00082 -0.00077 0.00005 3.29764 R2 3.23631 0.00030 0.00026 0.00034 0.00060 3.23691 R3 2.56952 0.00045 0.00037 0.00020 0.00057 2.57009 R4 2.54523 -0.00096 -0.00120 -0.00010 -0.00130 2.54394 R5 2.66217 -0.00053 -0.00095 -0.00003 -0.00097 2.66120 R6 1.83986 -0.00023 -0.00063 0.00016 -0.00046 1.83940 R7 2.56896 -0.00061 0.00013 -0.00074 -0.00061 2.56835 R8 2.55027 0.00075 0.00051 0.00050 0.00101 2.55128 R9 2.73442 -0.00100 -0.00118 -0.00045 -0.00163 2.73279 R10 2.50545 -0.00000 -0.00001 -0.00001 -0.00002 2.50543 R11 2.56898 -0.00017 -0.00017 -0.00008 -0.00026 2.56872 R12 2.50027 -0.00137 -0.00058 -0.00093 -0.00151 2.49876 R13 2.46877 -0.00017 -0.00042 0.00014 -0.00028 2.46849 R14 2.60644 -0.00037 -0.00024 -0.00022 -0.00046 2.60598 R15 2.20926 -0.00048 -0.00013 -0.00011 -0.00025 2.20902 R16 2.04338 -0.00006 0.00005 -0.00018 -0.00013 2.04325 R17 2.04451 0.00019 0.00019 0.00013 0.00032 2.04484 R18 2.93045 -0.00063 -0.00013 -0.00086 -0.00100 2.92945 R19 2.06376 0.00045 0.00018 0.00058 0.00076 2.06452 R20 2.06341 0.00043 0.00033 0.00027 0.00060 2.06401 R21 2.95420 -0.00044 -0.00031 -0.00035 -0.00067 2.95353 R22 2.87249 -0.00002 0.00052 -0.00058 -0.00006 2.87243 R23 2.88882 0.00006 -0.00002 0.00009 0.00007 2.88889 R24 2.83602 -0.00047 -0.00039 -0.00043 -0.00082 2.83521 R25 2.06725 0.00022 0.00022 0.00015 0.00037 2.06761 R26 2.06455 0.00001 -0.00004 -0.00001 -0.00006 2.06449 R27 2.06406 0.00018 0.00006 0.00023 0.00029 2.06435 R28 2.06577 -0.00009 0.00003 -0.00012 -0.00009 2.06568 R29 2.59841 0.00009 0.00004 0.00007 0.00011 2.59852 R30 2.04179 -0.00004 0.00004 -0.00009 -0.00005 2.04174 R31 2.76617 0.00001 -0.00011 0.00014 0.00003 2.76620 R32 2.69079 0.00054 0.00024 0.00051 0.00076 2.69155 R33 2.65381 -0.00044 -0.00022 -0.00037 -0.00059 2.65322 R34 2.65264 -0.00064 -0.00019 -0.00061 -0.00081 2.65184 R35 2.61427 0.00018 -0.00008 0.00026 0.00018 2.61445 R36 2.05124 0.00019 0.00019 0.00016 0.00035 2.05159 R37 2.65426 -0.00046 -0.00009 -0.00049 -0.00058 2.65368 R38 2.04975 0.00005 0.00011 -0.00000 0.00011 2.04986 R39 2.65158 -0.00036 -0.00012 -0.00034 -0.00047 2.65112 R40 2.61709 0.00023 -0.00008 0.00032 0.00024 2.61733 R41 2.04998 -0.00000 0.00010 -0.00008 0.00003 2.05001 R42 2.04936 0.00006 0.00007 0.00002 0.00009 2.04945 R43 2.63792 -0.00017 0.00005 -0.00026 -0.00021 2.63770 R44 2.63833 -0.00000 -0.00000 0.00003 0.00002 2.63835 R45 2.62036 0.00001 0.00020 -0.00013 0.00007 2.62042 R46 2.04591 -0.00007 -0.00006 -0.00002 -0.00007 2.04584 R47 2.62081 -0.00007 0.00017 -0.00018 -0.00001 2.62079 R48 2.62811 0.00015 -0.00007 0.00021 0.00014 2.62826 R49 2.04803 -0.00002 0.00004 -0.00005 -0.00001 2.04802 R50 2.61834 -0.00012 -0.00006 -0.00009 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3.13930 -0.00000 -0.00026 0.00000 -0.00026 3.13905 D117 0.00120 -0.00004 -0.00012 -0.00089 -0.00101 0.00018 D118 3.14016 -0.00005 0.00026 -0.00156 -0.00131 3.13885 D119 -3.13982 0.00001 0.00000 0.00029 0.00029 -3.13953 D120 -0.00086 0.00000 0.00038 -0.00039 -0.00000 -0.00087 D121 3.12639 -0.00007 0.00097 -0.00289 -0.00192 3.12447 D122 0.00112 -0.00003 0.00007 -0.00092 -0.00085 0.00027 D123 -0.01263 -0.00006 0.00060 -0.00223 -0.00163 -0.01426 D124 -3.13790 -0.00002 -0.00030 -0.00026 -0.00056 -3.13846 Item Value Threshold Converged? Maximum Force 0.001374 0.000002 NO RMS Force 0.000236 0.000001 NO Maximum Displacement 0.085536 0.000006 NO RMS Displacement 0.020348 0.000004 NO Predicted change in Energy=-3.056387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947614 8.001072 6.692773 2 9 0 -2.013979 10.821501 2.891194 3 9 0 2.332816 9.512847 -0.085539 4 8 0 1.112162 8.387892 4.405387 5 7 0 1.144270 11.165299 5.047057 6 7 0 2.204498 10.889135 5.851317 7 7 0 2.717798 12.548763 4.379812 8 7 0 -0.472129 7.348883 6.499409 9 7 0 3.693626 4.202682 12.070725 10 6 0 3.110152 11.749366 5.406820 11 6 0 1.475132 12.144297 4.178258 12 6 0 -0.064720 10.376253 5.130947 13 6 0 -0.039710 9.162254 4.167256 14 6 0 -1.328465 8.302949 4.375813 15 6 0 -1.328941 7.084227 3.452917 16 6 0 -1.450254 7.868089 5.806562 17 6 0 -2.177442 7.311459 8.058532 18 6 0 -0.859810 7.030002 7.783826 19 6 0 2.917659 4.686252 11.342365 20 6 0 0.107772 6.434109 8.706557 21 6 0 -0.199211 6.251680 10.064407 22 6 0 0.715236 5.679485 10.930707 23 6 0 1.972811 5.275305 10.454149 24 6 0 2.292786 5.456773 9.100324 25 6 0 1.368602 6.029284 8.242174 26 6 0 0.051905 9.654557 2.732084 27 6 0 1.160034 9.339594 1.943959 28 6 0 1.252206 9.832210 0.651023 29 6 0 0.275033 10.641497 0.091041 30 6 0 -0.834625 10.963279 0.865300 31 6 0 -0.924848 10.469467 2.156652 32 1 0 4.094502 11.803401 5.850920 33 1 0 0.783250 12.528548 3.440322 34 1 0 0.997025 7.983570 5.283289 35 1 0 -2.192651 8.930869 4.139111 36 1 0 -2.729588 7.139119 8.971105 37 1 0 -1.161760 6.570527 10.452320 38 1 0 0.468879 5.545275 11.978539 39 1 0 3.264144 5.145523 8.730976 40 1 0 1.614575 6.163827 7.194519 41 1 0 1.947533 8.717885 2.350620 42 1 0 0.384304 11.008974 -0.922649 43 1 0 -1.628893 11.593717 0.482139 44 1 0 -0.923496 11.017931 4.920454 45 1 0 -0.138673 10.027106 6.163220 46 1 0 -0.443537 6.471189 3.636664 47 1 0 -2.217320 6.470824 3.619868 48 1 0 -1.320403 7.394263 2.404731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824779 0.000000 3 F 8.724330 5.428457 0.000000 4 O 4.675847 4.241225 4.787896 0.000000 5 N 5.428096 3.839334 5.521484 2.850747 0.000000 6 N 5.966005 5.153878 6.095646 3.088710 1.359111 7 N 7.624183 5.252536 5.413350 4.459997 2.198904 8 N 2.567248 5.239808 7.477433 2.823906 4.391708 9 N 9.351802 12.674751 13.335082 9.106994 10.213185 10 C 7.238778 5.783255 5.980993 4.036625 2.082128 11 C 6.561233 3.947179 5.083318 3.780730 1.350081 12 C 4.048686 3.002391 5.805633 2.421790 1.446128 13 C 4.022746 2.877355 4.882424 1.408244 2.487578 14 C 2.842724 3.002853 5.896821 2.442283 3.841618 15 C 3.735957 3.840837 5.641572 2.926726 5.031223 16 C 1.745033 4.188054 7.192615 2.966388 4.263801 17 C 1.712900 6.248880 9.566318 5.032461 5.912261 18 C 2.547999 6.296461 8.847841 4.140819 5.348543 19 C 8.185852 11.549227 12.419141 8.067442 9.206186 20 C 3.980714 7.587456 9.577600 4.829713 6.070455 21 C 4.688497 8.696645 10.957545 6.189314 7.149992 22 C 6.063524 9.925861 11.775777 7.076215 8.055778 23 C 6.766707 10.190832 11.365359 6.856852 8.038354 24 C 6.303297 9.267245 10.041585 5.659307 7.094739 25 C 4.991824 7.939785 9.078311 4.511067 6.052912 26 C 5.236238 2.378015 3.627897 2.351282 2.972323 27 C 6.419942 3.628728 2.350383 2.639443 3.600370 28 C 7.582500 4.082282 1.346193 4.025036 4.594985 29 C 7.806418 3.621165 2.353615 4.938938 5.058858 30 C 6.870141 2.348452 3.611168 4.791119 4.630760 31 C 5.546256 1.360033 4.068773 3.679561 3.622137 32 H 8.047224 6.858400 6.602403 4.759162 3.123657 33 H 6.707893 3.322657 4.891555 4.264337 2.137845 34 H 4.188929 4.779343 5.739978 0.973368 3.193883 35 H 2.820582 2.272380 6.218217 3.359690 4.117291 36 H 2.445668 7.144043 10.643558 6.096249 6.827521 37 H 4.401128 8.715945 11.485461 6.711106 7.459663 38 H 6.755937 10.797360 12.835804 8.114611 8.949092 39 H 7.134029 9.704554 9.882906 5.818479 7.369045 40 H 4.943762 7.306089 8.045561 3.602518 5.463286 41 H 6.582596 4.517853 2.591386 2.242500 3.729053 42 H 8.839898 4.509136 2.595351 5.982292 6.019915 43 H 7.295073 2.558936 4.510812 5.760432 5.358400 44 H 4.042227 2.312063 6.158638 3.365457 2.076874 45 H 3.503625 3.854088 6.739415 2.709536 2.046276 46 H 4.236832 4.684786 5.551092 2.585513 5.152184 47 H 3.509663 4.415960 6.609666 3.921433 5.947710 48 H 4.626374 3.530390 4.902638 3.302619 5.222759 6 7 8 9 10 6 N 0.000000 7 N 2.276658 0.000000 8 N 4.485280 6.458102 0.000000 9 N 9.252415 11.391200 7.634898 0.000000 10 C 1.325815 1.359310 5.778472 10.084666 0.000000 11 C 2.215070 1.322284 5.672351 11.414114 2.082937 12 C 2.435432 3.609211 3.347184 10.019913 3.470066 13 C 3.294640 4.372353 2.985672 10.049874 4.260434 14 C 4.620313 5.865082 2.480566 10.062070 5.713325 15 C 5.719689 6.862681 3.175734 10.382490 6.729547 16 C 4.741934 6.427829 1.306269 8.895754 6.001784 17 C 6.072311 8.057649 2.310921 7.760904 7.394948 18 C 5.293154 7.405627 1.379025 6.863309 6.609323 19 C 8.314804 10.504103 6.483402 1.168962 9.227965 20 C 5.691741 7.932336 2.458577 5.399559 6.939345 21 C 6.710733 8.970887 3.739994 4.835068 7.929032 22 C 7.426880 9.701106 4.881919 3.514455 8.549410 23 C 7.263251 9.505565 5.090916 2.593269 8.287493 24 C 6.330434 8.529958 4.241415 3.515448 7.342124 25 C 5.480243 7.696868 2.857773 4.837356 6.617519 26 C 3.985907 4.265961 4.447862 11.410315 4.571139 27 C 4.331216 4.319580 5.232496 11.634360 4.647727 28 C 5.391383 4.840608 6.583606 12.963861 5.453902 29 C 6.079881 5.291344 7.243393 14.023478 6.125584 30 C 5.839704 5.242639 6.703614 13.848187 6.066680 31 C 4.859988 4.747081 5.366799 12.605226 5.336943 32 H 2.099523 2.148264 6.412284 9.829425 1.081244 33 H 3.243535 2.150703 6.145154 12.339942 3.144632 34 H 3.197336 4.961686 2.010022 8.224114 4.319929 35 H 5.108951 6.104065 3.321729 10.950548 6.137649 36 H 6.938364 8.945291 3.354012 7.712845 8.249913 37 H 7.152014 9.362993 4.087412 5.639211 8.398017 38 H 8.313366 10.575780 5.844601 3.494288 9.415655 39 H 6.511863 8.604597 4.877953 3.496759 7.394895 40 H 4.947801 7.064495 2.498374 5.652073 6.052344 41 H 4.127377 4.403016 4.994135 10.858929 4.458914 42 H 7.015275 5.994350 8.319656 15.036787 6.931133 43 H 6.634712 5.915885 7.454143 14.739468 6.836319 44 H 3.266105 3.986824 4.019793 10.903752 4.128180 45 H 2.516114 4.206985 2.719760 9.138328 3.754089 46 H 5.606694 6.890806 2.994407 9.664141 6.604642 47 H 6.637267 7.866019 3.479717 10.559391 7.709615 48 H 6.043014 6.839363 4.181867 11.347163 6.899948 11 12 13 14 15 11 C 0.000000 12 C 2.530759 0.000000 13 C 3.344764 1.550200 0.000000 14 C 4.759741 2.542807 1.562943 0.000000 15 C 5.830374 3.905314 2.547665 1.528732 0.000000 16 C 5.430950 2.943985 2.520283 1.500326 2.483707 17 C 7.194036 4.735749 4.810133 3.907203 4.688633 18 C 6.678928 4.343654 4.277692 3.668049 4.356581 19 C 10.441636 8.936018 8.958953 8.924288 9.275090 20 C 7.414946 5.324964 5.298093 4.930586 5.485211 21 C 8.495476 6.431891 6.578243 6.151668 6.758789 22 C 9.379062 7.503678 7.644861 7.350232 7.878408 23 C 9.317593 7.649031 7.660524 7.550576 7.949277 24 C 8.343756 6.746486 6.595930 6.598119 6.903530 25 C 7.343034 5.534463 5.329522 5.233781 5.597020 26 C 3.211822 2.507786 1.520024 2.536555 3.005484 27 C 3.599686 3.568133 2.532564 3.630589 3.682205 28 C 4.223367 4.701063 3.805493 4.782527 4.697270 29 C 4.517078 5.058304 4.347729 5.138023 5.150642 30 C 4.207788 4.374140 3.844281 4.432261 4.689046 31 C 3.556944 3.097570 2.556326 3.127520 3.647388 32 H 3.126517 4.455809 5.186722 6.621002 7.578572 33 H 1.082080 2.865247 3.540852 4.815618 5.839705 34 H 4.331436 2.622106 1.926044 2.516628 3.093412 35 H 4.876503 2.756985 2.165522 1.094134 2.151033 36 H 8.105730 5.685716 5.865619 4.943111 5.693437 37 H 8.796816 6.633556 6.890435 6.320840 7.020220 38 H 10.266646 8.397177 8.623071 8.284724 8.847981 39 H 8.538773 7.169524 6.919330 7.073107 7.260366 40 H 6.699500 4.982258 4.570727 4.602437 4.848815 41 H 3.911998 3.811766 2.728875 3.873724 3.823503 42 H 5.338363 6.103112 5.431140 6.191110 6.122452 43 H 4.857922 5.053738 4.692292 5.106869 5.408419 44 H 2.751903 1.092499 2.189046 2.798528 4.218065 45 H 3.320683 1.092228 2.177530 2.753751 4.174089 46 H 6.013216 4.198321 2.772442 2.164436 1.092483 47 H 6.792224 4.708442 3.505056 2.172142 1.092407 48 H 5.789926 4.230988 2.805791 2.170470 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.431051 0.000000 18 C 2.227237 1.375077 0.000000 19 C 7.736141 6.605705 5.694352 0.000000 20 C 3.590782 2.532170 1.463809 4.230598 0.000000 21 C 4.723043 3.009994 2.498645 3.714650 1.404021 22 C 5.977976 4.390936 3.769287 2.450845 2.425967 23 C 6.327713 5.206678 4.270049 1.424308 2.806291 24 C 5.538380 4.950569 3.761260 2.451718 2.425804 25 C 4.154438 3.775199 2.485425 3.716786 1.403291 26 C 3.860099 6.231464 5.765380 10.345702 6.787396 27 C 4.888623 7.255349 6.596820 10.633573 7.435175 28 C 6.143342 8.543293 7.949205 11.981629 8.817508 29 C 6.582977 8.976898 8.573780 13.001566 9.589432 30 C 5.863043 8.178113 7.958474 12.776917 9.104219 31 C 4.512767 6.809860 6.595395 11.514676 7.762195 32 H 6.799483 8.024237 7.146095 9.066132 7.271725 33 H 5.683970 7.570442 7.197200 11.335767 8.082802 34 H 2.505259 4.269771 3.257270 7.160555 3.861394 35 H 2.112120 4.240823 4.321309 9.798925 5.690986 36 H 3.490333 1.080442 2.217568 6.597790 2.935580 37 H 4.832180 2.703852 2.724546 4.580866 2.162871 38 H 6.868175 5.048651 4.643861 2.671921 3.409734 39 H 6.179815 5.895280 4.631992 2.674011 3.409360 40 H 3.771486 4.054994 2.687029 4.591937 2.151690 41 H 4.920431 7.181484 6.344277 9.901853 6.999878 42 H 7.649382 10.044688 9.653121 14.029443 10.664308 43 H 6.500900 8.720113 8.644861 13.650229 9.862992 44 H 3.314237 5.015760 4.909840 9.802325 6.034030 45 H 2.551236 3.888898 3.482676 8.042974 4.408960 46 H 2.770065 4.823421 4.205295 8.594270 5.099915 47 H 2.705988 4.517742 4.415208 9.444029 5.593014 48 H 3.437124 5.718989 5.411053 10.255526 6.532579 21 22 23 24 25 21 C 0.000000 22 C 1.383509 0.000000 23 C 2.413065 1.404266 0.000000 24 C 2.787720 2.426637 1.402910 0.000000 25 C 2.414131 2.788809 2.413790 1.385029 0.000000 26 C 8.087373 9.135569 9.082841 7.949680 6.725874 27 C 8.793431 9.713696 9.465853 8.220279 7.118228 28 C 10.175392 11.099791 10.834478 9.571726 8.491253 29 C 10.907036 11.929531 11.792899 10.588667 9.429177 30 C 10.355023 11.473141 11.496989 10.388355 9.144222 31 C 8.991600 10.130047 10.209025 9.148489 7.874561 32 H 8.186028 8.644421 8.264825 7.354216 6.818288 33 H 9.178388 10.149885 10.159643 9.182827 8.101904 34 H 5.223936 6.105861 5.918162 4.757463 3.565431 35 H 6.801544 8.071746 8.402019 7.536718 6.159289 36 H 2.895801 4.223433 5.271221 5.298228 4.307926 37 H 1.085652 2.132117 3.391627 3.873272 3.403002 38 H 2.146917 1.084737 2.158346 3.408605 3.873523 39 H 3.872525 3.408939 2.157246 1.084818 2.147799 40 H 3.396144 3.873306 3.397498 2.142892 1.084522 41 H 8.378137 9.185223 8.804497 7.504169 6.501857 42 H 11.986982 13.000577 12.838607 11.615903 10.476647 43 H 11.063508 12.232974 12.342430 11.283384 10.008298 44 H 7.049964 8.204120 8.484581 7.664350 6.416707 45 H 5.429251 6.508448 6.741664 5.952017 4.751474 46 H 6.436129 7.427827 7.331232 6.194197 4.968888 47 H 6.756691 7.916721 8.105174 7.169711 5.866814 48 H 7.825165 8.931772 8.951445 7.851112 6.570362 26 27 28 29 30 26 C 0.000000 27 C 1.395812 0.000000 28 C 2.408962 1.386669 0.000000 29 C 2.828241 2.431355 1.386865 0.000000 30 C 2.446134 2.789001 2.383295 1.390813 0.000000 31 C 1.396154 2.380879 2.722605 2.395006 1.385489 32 H 5.539608 5.472274 6.245251 7.008179 7.061056 33 H 3.048983 3.542669 3.907730 3.877749 3.420283 34 H 3.192820 3.607839 4.994044 5.877524 5.634913 35 H 2.746176 4.028181 4.984597 5.040097 4.085678 36 H 7.279389 8.327786 9.608912 10.007494 9.160740 37 H 8.401564 9.243953 10.608074 11.224673 10.550557 38 H 10.127043 10.750225 12.136887 12.935287 12.432135 39 H 8.163123 8.251128 9.555029 10.667193 10.607312 40 H 5.877113 6.153087 7.510372 8.503135 8.312180 41 H 2.148551 1.082612 2.147983 3.406352 3.871482 42 H 3.911778 3.406762 2.148132 1.083765 2.164402 43 H 3.412870 3.872481 3.381149 2.164397 1.084033 44 H 2.756658 4.002179 4.936360 4.990131 4.056496 45 H 3.456560 4.467827 5.688308 6.117188 5.424825 46 H 3.346275 3.696544 4.804795 5.520802 5.292663 47 H 4.009202 4.737619 5.670147 6.004911 5.448086 48 H 2.664455 3.185780 3.954415 4.294544 3.917104 31 32 33 34 35 31 C 0.000000 32 H 6.373450 0.000000 33 H 2.967360 4.159472 0.000000 34 H 4.432735 4.950524 4.909079 0.000000 35 H 2.811539 7.121097 4.720974 3.518601 0.000000 36 H 7.796478 8.835116 8.483840 5.310435 5.181393 37 H 9.169295 8.728353 9.404744 5.777190 6.818399 38 H 11.075179 9.479293 11.034767 7.144969 8.944419 39 H 9.440009 7.301477 9.415674 5.008082 8.074075 40 H 7.096993 6.305561 7.436046 2.710282 5.611329 41 H 3.369900 5.136339 4.130879 3.169106 4.514995 42 H 3.389253 7.763885 4.637217 6.931245 6.048192 43 H 2.136261 7.850161 3.929783 6.555887 4.558731 44 H 2.817697 5.163626 2.717672 3.609349 2.564582 45 H 4.106865 4.601361 3.810686 2.498025 3.085058 46 H 4.290491 7.343651 6.183458 2.659678 3.059718 47 H 4.449790 8.558801 6.762521 3.922675 2.514367 48 H 3.110448 7.787035 5.644351 3.742172 2.475893 36 37 38 39 40 36 H 0.000000 37 H 2.230556 0.000000 38 H 4.670673 2.457533 0.000000 39 H 6.321148 4.958053 4.303484 0.000000 40 H 4.793663 4.299618 4.958031 2.473605 0.000000 41 H 8.258255 8.939597 10.244447 7.429952 5.486112 42 H 11.070612 12.307723 14.010703 11.656157 9.532965 43 H 9.649741 11.173861 13.158705 11.557004 9.222789 44 H 5.891937 7.101952 9.039095 8.157302 5.930894 45 H 4.789313 5.602770 7.367079 6.480925 4.366049 46 H 5.841953 6.854114 8.442552 6.438657 4.121726 47 H 5.417081 6.914228 8.828345 7.610933 5.249361 48 H 6.720726 8.091193 9.913530 8.129962 5.750664 41 42 43 44 45 41 H 0.000000 42 H 4.290345 0.000000 43 H 4.955043 2.523553 0.000000 44 H 4.487434 5.987676 4.530756 0.000000 45 H 4.538968 7.172664 6.078627 1.772611 0.000000 46 H 3.524027 6.485687 6.131590 4.748824 4.372753 47 H 4.899620 6.928038 6.036193 4.903232 4.841132 48 H 3.526232 5.200348 4.628925 4.429150 4.738627 46 47 48 46 H 0.000000 47 H 1.773863 0.000000 48 H 1.771615 1.770242 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370425 0.0718830 0.0647443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5668238704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.005056 0.000179 0.002048 Rot= 1.000000 0.000070 -0.000126 0.000034 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3577 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2067 1011. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28029783 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003048 0.000007668 -0.000119556 2 9 -0.000311932 -0.000137325 0.000065755 3 9 -0.000384492 0.000127064 0.000209877 4 8 -0.000422053 0.000041757 0.000161064 5 7 -0.000337187 -0.000648066 0.000145328 6 7 -0.000074037 0.000125800 -0.000124992 7 7 -0.000321313 -0.000219441 0.000101381 8 7 -0.000119014 -0.000071860 -0.000064890 9 7 -0.000222038 0.000053086 -0.000091704 10 6 0.000119381 0.000072352 -0.000081354 11 6 0.000332042 0.000369722 0.000070937 12 6 0.000326549 0.000185749 0.000044709 13 6 0.000238947 0.000031676 0.000135607 14 6 0.000277670 0.000005791 0.000020986 15 6 -0.000020029 -0.000017548 0.000028423 16 6 -0.000122392 -0.000006460 0.000036753 17 6 0.000057310 0.000077442 0.000051871 18 6 0.000086209 -0.000083790 -0.000050241 19 6 0.000426456 -0.000106840 0.000155468 20 6 0.000052782 -0.000011791 0.000017740 21 6 0.000166101 -0.000076826 -0.000146135 22 6 0.000022851 0.000053449 -0.000295973 23 6 -0.000042573 -0.000039874 0.000075679 24 6 -0.000287309 0.000073788 0.000117215 25 6 -0.000076526 0.000038945 0.000068694 26 6 0.000061730 0.000027688 -0.000081038 27 6 -0.000059096 -0.000106246 -0.000020568 28 6 0.000414176 -0.000115912 -0.000292984 29 6 -0.000005732 -0.000007612 0.000022534 30 6 0.000019120 -0.000036409 0.000034039 31 6 0.000183811 0.000057572 -0.000088041 32 1 0.000030767 0.000011654 0.000009195 33 1 -0.000026825 -0.000027907 -0.000115408 34 1 0.000123319 0.000085624 -0.000088737 35 1 -0.000129757 0.000211897 -0.000122522 36 1 0.000018148 0.000001486 0.000013224 37 1 -0.000079480 0.000048881 0.000001082 38 1 0.000061160 -0.000037279 0.000045199 39 1 0.000038996 -0.000018237 0.000053602 40 1 -0.000050395 0.000031266 -0.000021990 41 1 -0.000033055 0.000062192 0.000045359 42 1 0.000038391 -0.000018614 -0.000000655 43 1 -0.000051337 0.000009208 0.000023197 44 1 0.000013340 0.000016145 -0.000065932 45 1 0.000037448 -0.000035194 0.000113625 46 1 0.000012367 0.000058045 -0.000005466 47 1 -0.000020976 -0.000059916 0.000006447 48 1 0.000041525 -0.000002797 0.000003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648066 RMS 0.000145136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452664 RMS 0.000091275 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= -2.67D-05 DEPred=-3.06D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 6.5499D-01 1.7494D-01 Trust test= 8.75D-01 RLast= 5.83D-02 DXMaxT set to 3.89D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00248 0.00384 0.00649 0.00704 0.00843 Eigenvalues --- 0.01078 0.01206 0.01299 0.01528 0.01548 Eigenvalues --- 0.01688 0.01730 0.01765 0.01805 0.01906 Eigenvalues --- 0.02011 0.02049 0.02051 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 --- 0.02471 0.02510 0.02899 0.04233 0.04527 Eigenvalues --- 0.04965 0.05331 0.05368 0.05591 0.05636 Eigenvalues --- 0.05898 0.06584 0.07386 0.09537 0.12629 Eigenvalues --- 0.15760 0.15834 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16100 0.16592 Eigenvalues --- 0.17401 0.18937 0.20549 0.21927 0.21999 Eigenvalues --- 0.22398 0.22892 0.23237 0.23508 0.23676 Eigenvalues --- 0.23821 0.24006 0.24587 0.24869 0.24967 Eigenvalues --- 0.24989 0.24996 0.24999 0.25000 0.25231 Eigenvalues --- 0.26531 0.27232 0.28127 0.29521 0.29605 Eigenvalues --- 0.30049 0.31827 0.33454 0.34214 0.34433 Eigenvalues --- 0.34487 0.34509 0.34585 0.34880 0.35236 Eigenvalues --- 0.35313 0.35394 0.35419 0.35475 0.35486 Eigenvalues --- 0.35532 0.35677 0.35736 0.35932 0.36241 Eigenvalues --- 0.36809 0.38977 0.41428 0.41625 0.42268 Eigenvalues --- 0.43016 0.43088 0.44327 0.44987 0.45147 Eigenvalues --- 0.46408 0.46662 0.46688 0.46935 0.47163 Eigenvalues --- 0.47638 0.47999 0.48378 0.48677 0.51052 Eigenvalues --- 0.52517 0.52854 0.53523 0.55644 0.58125 Eigenvalues --- 0.62010 0.63506 1.22269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.93621893D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63333 0.39843 0.01753 -0.22043 0.17113 Iteration 1 RMS(Cart)= 0.00879707 RMS(Int)= 0.00002138 Iteration 2 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29764 -0.00008 -0.00001 -0.00040 -0.00041 3.29722 R2 3.23691 0.00012 -0.00003 0.00048 0.00045 3.23736 R3 2.57009 0.00025 -0.00004 0.00052 0.00047 2.57056 R4 2.54394 -0.00045 0.00009 -0.00087 -0.00078 2.54316 R5 2.66120 -0.00030 0.00001 -0.00059 -0.00058 2.66061 R6 1.83940 -0.00013 0.00005 -0.00025 -0.00020 1.83920 R7 2.56835 -0.00006 -0.00005 -0.00030 -0.00035 2.56800 R8 2.55128 0.00021 0.00003 0.00049 0.00053 2.55181 R9 2.73279 -0.00040 0.00025 -0.00142 -0.00117 2.73162 R10 2.50543 0.00004 -0.00002 0.00007 0.00005 2.50548 R11 2.56872 -0.00012 0.00004 -0.00028 -0.00024 2.56848 R12 2.49876 -0.00028 -0.00002 -0.00077 -0.00079 2.49796 R13 2.46849 -0.00010 0.00009 -0.00024 -0.00015 2.46834 R14 2.60598 -0.00011 0.00010 -0.00044 -0.00034 2.60564 R15 2.20902 -0.00023 0.00002 -0.00023 -0.00020 2.20881 R16 2.04325 0.00003 -0.00004 0.00005 0.00001 2.04327 R17 2.04484 0.00009 -0.00005 0.00033 0.00027 2.04511 R18 2.92945 -0.00007 0.00037 -0.00115 -0.00077 2.92868 R19 2.06452 0.00001 -0.00009 0.00045 0.00036 2.06488 R20 2.06401 0.00012 -0.00016 0.00063 0.00047 2.06448 R21 2.95353 -0.00017 0.00053 -0.00145 -0.00091 2.95262 R22 2.87243 0.00003 -0.00028 0.00029 0.00002 2.87245 R23 2.88889 -0.00000 -0.00001 0.00005 0.00004 2.88892 R24 2.83521 -0.00011 0.00041 -0.00111 -0.00070 2.83451 R25 2.06761 0.00025 0.00001 0.00057 0.00057 2.06819 R26 2.06449 -0.00002 -0.00002 -0.00002 -0.00004 2.06445 R27 2.06435 0.00005 -0.00002 0.00024 0.00022 2.06457 R28 2.06568 -0.00000 0.00002 -0.00009 -0.00007 2.06561 R29 2.59852 0.00002 -0.00008 0.00019 0.00011 2.59863 R30 2.04174 0.00000 -0.00001 -0.00002 -0.00003 2.04171 R31 2.76620 -0.00002 0.00004 -0.00005 -0.00001 2.76619 R32 2.69155 0.00020 -0.00007 0.00069 0.00061 2.69217 R33 2.65322 -0.00017 0.00005 -0.00052 -0.00047 2.65275 R34 2.65184 -0.00020 0.00009 -0.00074 -0.00065 2.65119 R35 2.61445 0.00001 -0.00001 0.00013 0.00013 2.61458 R36 2.05159 0.00009 -0.00003 0.00031 0.00028 2.05186 R37 2.65368 -0.00013 0.00004 -0.00049 -0.00045 2.65323 R38 2.04986 0.00004 -0.00002 0.00010 0.00009 2.04994 R39 2.65112 -0.00014 0.00003 -0.00042 -0.00038 2.65073 R40 2.61733 0.00003 -0.00001 0.00019 0.00018 2.61751 R41 2.05001 0.00002 -0.00001 0.00003 0.00002 2.05003 R42 2.04945 0.00001 -0.00003 0.00008 0.00005 2.04950 R43 2.63770 -0.00004 -0.00005 -0.00009 -0.00014 2.63757 R44 2.63835 -0.00001 -0.00004 0.00005 0.00001 2.63836 R45 2.62042 0.00005 -0.00002 0.00006 0.00005 2.62047 R46 2.04584 -0.00004 0.00005 -0.00017 -0.00012 2.04572 R47 2.62079 -0.00001 0.00003 -0.00011 -0.00008 2.62071 R48 2.62826 0.00005 -0.00000 0.00016 0.00016 2.62842 R49 2.04802 -0.00000 0.00000 -0.00002 -0.00002 2.04800 R50 2.61820 -0.00006 0.00002 -0.00016 -0.00014 2.61806 R51 2.04852 0.00003 -0.00001 0.00012 0.00011 2.04864 A1 1.55923 -0.00007 0.00018 -0.00062 -0.00044 1.55879 A2 1.85894 0.00015 -0.00058 0.00218 0.00160 1.86054 A3 1.91450 -0.00012 0.00012 0.00001 0.00013 1.91463 A4 2.10247 0.00014 -0.00024 0.00064 0.00040 2.10286 A5 2.26252 -0.00002 0.00014 -0.00055 -0.00041 2.26211 A6 1.77485 0.00007 -0.00027 -0.00029 -0.00056 1.77429 A7 1.77883 0.00013 -0.00027 0.00001 -0.00026 1.77857 A8 1.95564 0.00006 0.00019 -0.00005 0.00015 1.95579 A9 2.02384 -0.00009 0.00035 0.00026 0.00061 2.02445 A10 2.11367 0.00006 -0.00019 -0.00009 -0.00028 2.11340 A11 2.14565 0.00003 -0.00016 -0.00017 -0.00033 2.14532 A12 1.93267 0.00000 0.00008 0.00001 0.00008 1.93276 A13 2.14083 0.00000 0.00001 0.00021 0.00022 2.14104 A14 2.20959 -0.00000 -0.00010 -0.00018 -0.00028 2.20932 A15 1.95815 -0.00008 0.00047 -0.00080 -0.00033 1.95782 A16 1.90235 0.00002 0.00013 -0.00045 -0.00032 1.90204 A17 1.86069 0.00000 -0.00053 0.00064 0.00011 1.86080 A18 1.93144 0.00001 0.00031 -0.00067 -0.00036 1.93108 A19 1.91589 0.00003 -0.00031 0.00040 0.00009 1.91598 A20 1.89297 0.00002 -0.00012 0.00099 0.00087 1.89383 A21 1.91633 -0.00018 0.00007 -0.00068 -0.00061 1.91572 A22 1.92791 0.00012 0.00103 -0.00122 -0.00019 1.92772 A23 1.86341 0.00009 -0.00077 0.00149 0.00073 1.86414 A24 1.91166 0.00010 0.00050 -0.00056 -0.00006 1.91160 A25 1.91165 0.00020 0.00030 0.00045 0.00075 1.91240 A26 1.93238 -0.00032 -0.00116 0.00056 -0.00060 1.93178 A27 1.93693 0.00002 -0.00001 -0.00005 -0.00006 1.93687 A28 1.93215 0.00006 0.00165 -0.00273 -0.00108 1.93107 A29 1.88271 -0.00009 -0.00075 0.00063 -0.00011 1.88259 A30 1.92262 -0.00010 0.00017 -0.00107 -0.00090 1.92172 A31 1.90357 0.00005 -0.00062 0.00166 0.00104 1.90461 A32 1.88444 0.00006 -0.00051 0.00172 0.00120 1.88565 A33 1.92363 -0.00007 0.00006 -0.00061 -0.00054 1.92309 A34 1.93439 0.00006 -0.00002 0.00062 0.00060 1.93499 A35 1.93133 0.00000 -0.00008 0.00008 0.00000 1.93134 A36 1.89472 0.00001 0.00003 -0.00001 0.00001 1.89474 A37 1.89031 -0.00000 0.00004 -0.00046 -0.00042 1.88989 A38 1.88826 0.00000 -0.00003 0.00037 0.00034 1.88860 A39 1.98607 0.00006 -0.00027 0.00066 0.00039 1.98646 A40 2.13159 0.00018 -0.00034 0.00122 0.00089 2.13248 A41 2.16545 -0.00023 0.00058 -0.00183 -0.00125 2.16420 A42 1.93260 0.00001 -0.00004 0.00037 0.00033 1.93293 A43 2.10354 0.00001 0.00003 -0.00011 -0.00008 2.10345 A44 2.24692 -0.00003 -0.00000 -0.00024 -0.00025 2.24668 A45 1.99119 -0.00006 -0.00006 -0.00035 -0.00042 1.99077 A46 2.08912 -0.00000 0.00017 -0.00020 -0.00003 2.08909 A47 2.20282 0.00006 -0.00010 0.00056 0.00046 2.20328 A48 2.11531 0.00006 -0.00012 0.00055 0.00043 2.11574 A49 2.09755 0.00001 0.00010 -0.00008 0.00002 2.09758 A50 2.07032 -0.00007 0.00002 -0.00047 -0.00045 2.06986 A51 2.11156 0.00004 -0.00001 0.00025 0.00023 2.11180 A52 2.09584 -0.00006 0.00002 -0.00042 -0.00040 2.09544 A53 2.07573 0.00002 -0.00001 0.00017 0.00016 2.07589 A54 2.09262 0.00010 -0.00006 0.00059 0.00053 2.09315 A55 2.10124 0.00003 -0.00004 0.00041 0.00036 2.10160 A56 2.08932 -0.00013 0.00010 -0.00099 -0.00089 2.08842 A57 2.09611 0.00013 -0.00002 0.00056 0.00054 2.09664 A58 2.09901 0.00008 -0.00010 0.00064 0.00054 2.09955 A59 2.08807 -0.00021 0.00012 -0.00120 -0.00108 2.08700 A60 2.09346 0.00014 -0.00010 0.00086 0.00077 2.09423 A61 2.08940 -0.00014 0.00010 -0.00101 -0.00091 2.08850 A62 2.10032 -0.00000 -0.00001 0.00014 0.00014 2.10046 A63 2.11033 0.00000 0.00002 -0.00003 -0.00000 2.11033 A64 2.08021 -0.00006 0.00010 -0.00064 -0.00054 2.07967 A65 2.09263 0.00006 -0.00012 0.00066 0.00054 2.09317 A66 2.10352 0.00007 -0.00007 0.00005 -0.00002 2.10350 A67 2.13651 -0.00012 0.00002 -0.00021 -0.00019 2.13633 A68 2.04250 0.00005 0.00009 0.00016 0.00025 2.04275 A69 2.09333 -0.00001 -0.00005 -0.00002 -0.00007 2.09326 A70 2.08860 -0.00005 0.00001 -0.00027 -0.00026 2.08834 A71 2.10122 0.00006 0.00004 0.00028 0.00032 2.10154 A72 2.07058 0.00008 -0.00004 0.00032 0.00028 2.07087 A73 2.07499 -0.00004 0.00003 -0.00021 -0.00018 2.07481 A74 2.13761 -0.00004 0.00001 -0.00012 -0.00011 2.13751 A75 2.06279 0.00003 0.00001 0.00010 0.00011 2.06290 A76 2.09959 -0.00006 0.00003 -0.00036 -0.00033 2.09925 A77 2.12080 0.00003 -0.00004 0.00027 0.00022 2.12103 A78 2.08101 -0.00000 -0.00002 0.00003 0.00001 2.08102 A79 2.12042 0.00005 -0.00002 0.00030 0.00028 2.12070 A80 2.08175 -0.00004 0.00004 -0.00033 -0.00029 2.08146 A81 2.08143 -0.00001 -0.00001 0.00016 0.00014 2.08157 A82 2.05250 0.00003 0.00006 0.00004 0.00009 2.05259 A83 2.14913 -0.00002 -0.00004 -0.00015 -0.00019 2.14894 A84 3.14229 -0.00018 -0.00180 -0.00269 -0.00449 3.13779 A85 3.14164 0.00009 0.00208 -0.00094 0.00114 3.14278 D1 -0.00104 0.00005 0.00158 -0.00187 -0.00029 -0.00133 D2 3.12890 0.00004 -0.00099 0.00238 0.00138 3.13028 D3 0.00556 -0.00005 -0.00121 0.00111 -0.00010 0.00546 D4 -3.12041 -0.00002 -0.00049 0.00032 -0.00017 -3.12057 D5 1.19207 -0.00009 -0.00031 -0.00091 -0.00122 1.19084 D6 -0.91803 -0.00016 -0.00164 0.00101 -0.00063 -0.91866 D7 -3.02023 0.00010 -0.00036 0.00012 -0.00024 -3.02047 D8 0.01048 -0.00002 -0.00038 0.00039 0.00001 0.01050 D9 3.06830 0.00000 -0.00012 0.00146 0.00134 3.06964 D10 -0.01289 0.00002 0.00005 0.00014 0.00019 -0.01269 D11 -3.14059 -0.00003 0.00060 -0.00243 -0.00183 3.14076 D12 -3.06069 -0.00002 -0.00021 -0.00113 -0.00135 -3.06204 D13 0.09479 -0.00007 0.00034 -0.00370 -0.00337 0.09142 D14 -1.57662 -0.00001 0.00032 0.00017 0.00049 -1.57614 D15 2.56115 0.00002 -0.00049 0.00187 0.00139 2.56254 D16 0.52119 -0.00002 -0.00012 0.00060 0.00047 0.52167 D17 1.46250 0.00002 0.00063 0.00152 0.00215 1.46465 D18 -0.68291 0.00005 -0.00017 0.00323 0.00305 -0.67986 D19 -2.72287 0.00001 0.00019 0.00195 0.00213 -2.72073 D20 -0.00522 0.00002 0.00060 -0.00083 -0.00023 -0.00544 D21 3.12889 0.00000 0.00004 0.00007 0.00011 3.12900 D22 -0.00210 -0.00001 -0.00058 0.00092 0.00034 -0.00176 D23 -3.13605 0.00001 -0.00000 -0.00000 -0.00000 -3.13606 D24 0.00886 -0.00000 0.00029 -0.00059 -0.00031 0.00855 D25 3.13588 0.00005 -0.00029 0.00211 0.00182 3.13770 D26 -0.00381 -0.00003 -0.00149 0.00208 0.00059 -0.00322 D27 -3.13349 -0.00002 0.00115 -0.00229 -0.00113 -3.13462 D28 0.00831 -0.00001 0.00053 -0.00121 -0.00068 0.00763 D29 3.13986 0.00001 0.00049 -0.00052 -0.00003 3.13983 D30 0.95680 0.00001 -0.00457 0.00303 -0.00154 0.95526 D31 3.07667 0.00010 -0.00294 0.00073 -0.00221 3.07446 D32 -1.08409 -0.00011 -0.00386 0.00135 -0.00251 -1.08660 D33 3.08572 -0.00002 -0.00385 0.00141 -0.00244 3.08328 D34 -1.07760 0.00007 -0.00222 -0.00088 -0.00310 -1.08070 D35 1.04483 -0.00013 -0.00314 -0.00027 -0.00341 1.04142 D36 -1.10864 0.00003 -0.00401 0.00248 -0.00153 -1.11018 D37 1.01122 0.00012 -0.00237 0.00018 -0.00219 1.00903 D38 3.13365 -0.00008 -0.00330 0.00080 -0.00250 3.13115 D39 -1.01553 -0.00001 -0.00169 0.00081 -0.00088 -1.01641 D40 1.12508 -0.00008 -0.00033 -0.00250 -0.00282 1.12225 D41 -3.09981 -0.00003 -0.00046 -0.00158 -0.00205 -3.10186 D42 -3.12840 0.00008 -0.00276 0.00280 0.00004 -3.12837 D43 -0.98780 0.00001 -0.00139 -0.00051 -0.00190 -0.98970 D44 1.07049 0.00007 -0.00153 0.00040 -0.00113 1.06937 D45 1.04487 -0.00003 -0.00272 0.00225 -0.00047 1.04440 D46 -3.09771 -0.00010 -0.00135 -0.00106 -0.00241 -3.10012 D47 -1.03942 -0.00005 -0.00149 -0.00015 -0.00164 -1.04105 D48 -0.02890 -0.00007 -0.00576 -0.00261 -0.00837 -0.03727 D49 -3.13050 -0.00015 -0.00705 -0.00270 -0.00975 -3.14025 D50 2.04503 -0.00013 -0.00595 -0.00232 -0.00827 2.03676 D51 -1.05656 -0.00021 -0.00724 -0.00241 -0.00966 -1.06622 D52 -2.12823 -0.00008 -0.00587 -0.00237 -0.00825 -2.13648 D53 1.05336 -0.00016 -0.00717 -0.00246 -0.00963 1.04373 D54 1.01671 0.00001 0.00178 -0.00498 -0.00320 1.01351 D55 3.11461 0.00001 0.00184 -0.00499 -0.00315 3.11146 D56 -1.07371 0.00005 0.00173 -0.00406 -0.00233 -1.07604 D57 -1.12940 -0.00001 -0.00044 -0.00072 -0.00116 -1.13056 D58 0.96850 -0.00001 -0.00038 -0.00073 -0.00111 0.96739 D59 3.06336 0.00004 -0.00048 0.00019 -0.00029 3.06307 D60 3.08846 -0.00006 0.00046 -0.00319 -0.00272 3.08574 D61 -1.09683 -0.00006 0.00052 -0.00320 -0.00267 -1.09950 D62 0.99803 -0.00001 0.00042 -0.00227 -0.00185 0.99618 D63 2.33018 -0.00005 -0.00029 -0.00511 -0.00539 2.32479 D64 -0.82428 -0.00006 -0.00314 -0.00040 -0.00354 -0.82781 D65 -1.80410 -0.00006 0.00096 -0.00779 -0.00683 -1.81093 D66 1.32463 -0.00007 -0.00190 -0.00307 -0.00497 1.31966 D67 0.27295 -0.00002 -0.00001 -0.00536 -0.00536 0.26758 D68 -2.88151 -0.00003 -0.00286 -0.00065 -0.00351 -2.88502 D69 -0.00898 0.00004 0.00067 -0.00022 0.00045 -0.00852 D70 -3.13976 0.00003 0.00071 -0.00095 -0.00024 -3.14000 D71 3.11535 0.00001 -0.00013 0.00066 0.00053 3.11589 D72 -0.01543 -0.00001 -0.00008 -0.00008 -0.00016 -0.01559 D73 3.00055 0.00002 -0.00034 0.00223 0.00189 3.00244 D74 -0.14363 0.00002 -0.00040 0.00240 0.00199 -0.14164 D75 -0.15240 0.00003 -0.00039 0.00300 0.00261 -0.14978 D76 2.98661 0.00003 -0.00045 0.00317 0.00272 2.98932 D77 3.13369 -0.00000 -0.00001 0.00001 -0.00000 3.13368 D78 -0.01929 -0.00001 0.00004 -0.00040 -0.00036 -0.01965 D79 -0.00536 -0.00000 0.00005 -0.00015 -0.00011 -0.00546 D80 3.12485 -0.00001 0.00010 -0.00056 -0.00046 3.12439 D81 -3.13508 0.00000 -0.00001 0.00004 0.00004 -3.13505 D82 0.00010 0.00000 -0.00006 0.00027 0.00021 0.00031 D83 0.00399 0.00000 -0.00007 0.00020 0.00014 0.00412 D84 3.13917 0.00000 -0.00012 0.00043 0.00031 3.13948 D85 0.00285 0.00000 0.00004 -0.00006 -0.00003 0.00282 D86 3.13900 -0.00000 -0.00001 -0.00007 -0.00008 3.13892 D87 -3.12749 0.00001 -0.00001 0.00035 0.00033 -3.12716 D88 0.00866 0.00000 -0.00006 0.00034 0.00028 0.00894 D89 3.14116 -0.00000 -0.00012 0.00026 0.00013 3.14130 D90 0.00110 -0.00000 -0.00010 0.00023 0.00013 0.00123 D91 0.00498 0.00000 -0.00008 0.00026 0.00018 0.00516 D92 -3.13509 0.00000 -0.00005 0.00023 0.00018 -3.13491 D93 3.14068 0.00000 0.00010 -0.00021 -0.00010 3.14058 D94 0.00091 -0.00000 0.00010 -0.00043 -0.00033 0.00057 D95 -0.00245 -0.00000 0.00008 -0.00018 -0.00010 -0.00254 D96 3.14097 -0.00000 0.00008 -0.00040 -0.00033 3.14064 D97 -0.00014 -0.00000 0.00000 -0.00004 -0.00004 -0.00017 D98 -3.13528 -0.00000 0.00006 -0.00026 -0.00020 -3.13548 D99 3.13962 0.00000 0.00001 0.00019 0.00019 3.13982 D100 0.00448 0.00000 0.00006 -0.00004 0.00002 0.00451 D101 -3.10395 -0.00002 -0.00015 -0.00071 -0.00086 -3.10482 D102 0.02836 -0.00006 -0.00049 -0.00150 -0.00199 0.02637 D103 -0.00027 0.00005 0.00107 -0.00063 0.00044 0.00018 D104 3.13205 0.00001 0.00073 -0.00142 -0.00069 3.13136 D105 -0.02124 -0.00011 -0.00023 -0.00169 -0.00192 -0.02316 D106 3.10268 0.00004 0.00022 0.00121 0.00143 3.10411 D107 -3.12415 -0.00018 -0.00148 -0.00178 -0.00325 -3.12741 D108 -0.00023 -0.00003 -0.00102 0.00112 0.00010 -0.00013 D109 3.14070 -0.00002 -0.00035 0.00024 -0.00011 3.14060 D110 0.00074 -0.00003 -0.00042 -0.00015 -0.00057 0.00017 D111 0.00846 0.00002 -0.00000 0.00104 0.00104 0.00949 D112 -3.13150 0.00001 -0.00008 0.00065 0.00057 -3.13093 D113 -3.14065 -0.00002 -0.00043 0.00010 -0.00033 -3.14098 D114 -0.00091 0.00001 0.00001 -0.00002 -0.00000 -0.00091 D115 -0.00069 -0.00001 -0.00036 0.00049 0.00013 -0.00056 D116 3.13905 0.00002 0.00009 0.00038 0.00046 3.13951 D117 0.00018 0.00003 0.00043 -0.00003 0.00040 0.00059 D118 3.13885 0.00006 0.00054 0.00054 0.00107 3.13992 D119 -3.13953 -0.00000 -0.00002 0.00009 0.00007 -3.13946 D120 -0.00087 0.00003 0.00009 0.00065 0.00074 -0.00012 D121 3.12447 0.00014 0.00072 0.00206 0.00277 3.12724 D122 0.00027 -0.00001 0.00027 -0.00080 -0.00053 -0.00025 D123 -0.01426 0.00011 0.00061 0.00150 0.00211 -0.01215 D124 -3.13846 -0.00004 0.00017 -0.00135 -0.00119 -3.13964 Item Value Threshold Converged? Maximum Force 0.000453 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.046264 0.000006 NO RMS Displacement 0.008800 0.000004 NO Predicted change in Energy=-9.664812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946469 8.014130 6.697589 2 9 0 -2.026057 10.801127 2.878731 3 9 0 2.344984 9.521246 -0.075010 4 8 0 1.109110 8.391071 4.411829 5 7 0 1.142379 11.166668 5.049412 6 7 0 2.199734 10.889928 5.856936 7 7 0 2.718782 12.548482 4.385704 8 7 0 -0.474381 7.350757 6.498133 9 7 0 3.692844 4.191367 12.062929 10 6 0 3.107066 11.749412 5.414341 11 6 0 1.476711 12.145168 4.180947 12 6 0 -0.067903 10.380462 5.130631 13 6 0 -0.041612 9.165195 4.169233 14 6 0 -1.330663 8.307003 4.376925 15 6 0 -1.329903 7.086722 3.456056 16 6 0 -1.452312 7.873248 5.807633 17 6 0 -2.175057 7.322432 8.061890 18 6 0 -0.859469 7.034530 7.783791 19 6 0 2.920392 4.677988 11.333041 20 6 0 0.108490 6.435533 8.704109 21 6 0 -0.195375 6.253167 10.062412 22 6 0 0.719614 5.677985 10.926264 23 6 0 1.974878 5.270382 10.447234 24 6 0 2.291406 5.452046 9.092837 25 6 0 1.366892 6.027586 8.236915 26 6 0 0.052271 9.654042 2.733018 27 6 0 1.166016 9.345264 1.950510 28 6 0 1.259317 9.834031 0.656169 29 6 0 0.277481 10.632781 0.089364 30 6 0 -0.838129 10.947871 0.857955 31 6 0 -0.929169 10.458484 2.150854 32 1 0 4.090209 11.802903 5.861185 33 1 0 0.787956 12.528686 3.439503 34 1 0 0.993432 7.988737 5.290458 35 1 0 -2.194409 8.935481 4.138698 36 1 0 -2.725170 7.153695 8.976344 37 1 0 -1.156149 6.574879 10.452762 38 1 0 0.475782 5.543827 11.974741 39 1 0 3.261222 5.138432 8.721409 40 1 0 1.610517 6.162385 7.188714 41 1 0 1.957179 8.732307 2.363133 42 1 0 0.387811 10.997080 -0.925345 43 1 0 -1.636865 11.569236 0.469137 44 1 0 -0.924586 11.023617 4.915188 45 1 0 -0.146070 10.033113 6.163464 46 1 0 -0.443228 6.475796 3.640569 47 1 0 -2.217096 6.471730 3.624232 48 1 0 -1.321763 7.394997 2.407388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816450 0.000000 3 F 8.725764 5.428506 0.000000 4 O 4.670600 4.241230 4.789196 0.000000 5 N 5.419748 3.858038 5.514832 2.848079 0.000000 6 N 5.954857 5.170580 6.089529 3.085787 1.358925 7 N 7.615788 5.276145 5.403874 4.458227 2.198855 8 N 2.567307 5.235726 7.474359 2.818220 4.390203 9 N 9.353120 12.678496 13.324935 9.102336 10.215142 10 C 7.228025 5.803233 5.973146 4.034267 2.081529 11 C 6.554654 3.971347 5.074647 3.779111 1.350360 12 C 4.042404 3.013698 5.801635 2.420684 1.445510 13 C 4.019419 2.877445 4.882234 1.407936 2.486452 14 C 2.842901 2.991457 5.899533 2.441470 3.840033 15 C 3.739105 3.822924 5.648020 2.926365 5.029604 16 C 1.744814 4.180924 7.193110 2.962650 4.260743 17 C 1.713137 6.244090 9.564240 5.025007 5.904113 18 C 2.548533 6.293473 8.843813 4.133478 5.344043 19 C 8.187632 11.551431 12.406928 8.060453 9.205884 20 C 3.981315 7.586154 9.570604 4.821726 6.067073 21 C 4.689514 8.697161 10.949935 6.180728 7.145785 22 C 6.064605 9.927139 11.766075 7.067560 8.052438 23 C 6.768135 10.192099 11.354490 6.849407 8.037147 24 C 6.303714 9.266513 10.030487 5.652214 7.094113 25 C 4.992090 7.937817 9.069202 4.503754 6.051508 26 C 5.234461 2.378336 3.627559 2.351683 2.973559 27 C 6.420219 3.629113 2.350248 2.640419 3.594616 28 C 7.582838 4.082737 1.345782 4.026124 4.592404 29 C 7.805116 3.621491 2.353103 4.939694 5.063118 30 C 6.866823 2.348668 3.610801 4.791553 4.640969 31 C 5.542307 1.360283 4.068533 3.679781 3.632420 32 H 8.035497 6.878030 6.594708 4.756908 3.123055 33 H 6.703900 3.349267 4.880660 4.262442 2.138344 34 H 4.183717 4.779465 5.741387 0.973264 3.190538 35 H 2.821773 2.257542 6.221298 3.359200 4.116036 36 H 2.445822 7.139566 10.641370 6.088317 6.817821 37 H 4.402046 8.716872 11.479242 6.702450 7.454123 38 H 6.757406 10.799806 12.826156 8.105896 8.945439 39 H 7.134487 9.703521 9.870437 5.812377 7.369714 40 H 4.943307 7.301956 8.036359 3.595767 5.462473 41 H 6.584000 4.517967 2.591786 2.243394 3.715657 42 H 8.838809 4.509562 2.594549 5.983058 6.024604 43 H 7.290230 2.558828 4.510596 5.760723 5.372632 44 H 4.040047 2.325919 6.152177 3.364459 2.076252 45 H 3.493396 3.861822 6.736907 2.709244 2.046011 46 H 4.240054 4.668430 5.554675 2.583191 5.148132 47 H 3.515182 4.397266 6.617893 3.920182 5.946398 48 H 4.629128 3.509974 4.912053 3.304405 5.222814 6 7 8 9 10 6 N 0.000000 7 N 2.277001 0.000000 8 N 4.481937 6.455617 0.000000 9 N 9.252808 11.389906 7.636391 0.000000 10 C 1.325841 1.359181 5.774906 10.083199 0.000000 11 C 2.215248 1.321865 5.671199 11.414895 2.082292 12 C 2.435005 3.608440 3.348791 10.025212 3.469142 13 C 3.293429 4.371872 2.983831 10.049655 4.259419 14 C 4.617968 5.864147 2.479344 10.062243 5.711379 15 C 5.717249 6.861991 3.171097 10.377346 6.727723 16 C 4.737112 6.424774 1.306191 8.897056 5.997271 17 C 6.060334 8.048329 2.310506 7.761710 7.382987 18 C 5.285413 7.399631 1.378843 6.864266 6.601349 19 C 8.312357 10.500039 6.484174 1.168854 9.223388 20 C 5.685185 7.926562 2.458395 5.400513 6.931907 21 C 6.702397 8.963722 3.739871 4.834391 7.919557 22 C 7.419784 9.694294 4.881817 3.513138 8.540693 23 C 7.259525 9.500857 5.091389 2.593482 8.281890 24 C 6.328508 8.526379 4.241128 3.517782 7.338491 25 C 5.477253 7.692953 2.857347 4.839435 6.613201 26 C 3.987214 4.268423 4.445062 11.407972 4.572947 27 C 4.326051 4.312987 5.229707 11.627920 4.641738 28 C 5.389552 4.838151 6.580342 12.956692 5.451886 29 C 6.084905 5.299849 7.239427 14.018658 6.132602 30 C 5.849938 5.259143 6.699488 13.846714 6.080106 31 C 4.869416 4.761322 5.363174 12.605117 5.348649 32 H 2.099390 2.147963 6.408026 9.826241 1.081249 33 H 3.243859 2.150297 6.144889 12.341505 3.144126 34 H 3.192643 4.958496 2.004987 8.220292 4.315724 35 H 5.106926 6.103625 3.322165 10.952616 6.136051 36 H 6.924220 8.933886 3.353567 7.713190 8.235500 37 H 7.141654 9.354583 4.087283 5.637952 8.386685 38 H 8.305441 10.568336 5.844745 3.490904 9.405944 39 H 6.512425 8.602408 4.877711 3.499855 7.393613 40 H 4.946764 7.061682 2.497185 5.654995 6.050035 41 H 4.113492 4.385661 4.991933 10.849825 4.442413 42 H 7.020960 6.003958 8.315472 15.031176 6.939163 43 H 6.649009 5.938862 7.449545 14.739564 6.855100 44 H 3.265905 3.984934 4.024711 10.912859 4.126760 45 H 2.516125 4.206529 2.723018 9.146963 3.753633 46 H 5.601972 6.887020 2.988678 9.657218 6.600143 47 H 6.634291 7.865726 3.474053 10.551732 7.707472 48 H 6.042753 6.840917 4.177823 11.341914 6.900524 11 12 13 14 15 11 C 0.000000 12 C 2.530202 0.000000 13 C 3.344501 1.549790 0.000000 14 C 4.759335 2.542020 1.562460 0.000000 15 C 5.830131 3.904557 2.547227 1.528753 0.000000 16 C 5.429050 2.942965 2.518642 1.499956 2.482644 17 C 7.187205 4.731165 4.806261 3.906578 4.688662 18 C 6.675092 4.342937 4.274770 3.667144 4.353541 19 C 10.440088 8.939688 8.957044 8.923495 9.268974 20 C 7.411542 5.325723 5.295157 4.929309 5.480427 21 C 8.491359 6.432206 6.575189 6.150762 6.754694 22 C 9.375337 7.504854 7.641830 7.349096 7.873313 23 C 9.315429 7.651938 7.658271 7.549591 7.943377 24 C 8.341958 6.749422 6.593354 6.596209 6.896327 25 C 7.340828 5.536711 5.326774 5.231832 5.590267 26 C 3.214225 2.508122 1.520033 2.535636 3.004051 27 C 3.593167 3.564738 2.532493 3.633026 3.687451 28 C 4.220507 4.699033 3.805440 4.783705 4.700121 29 C 4.523995 5.059380 4.347524 5.136005 5.147119 30 C 4.223066 4.378465 3.844077 4.427180 4.679791 31 C 3.571336 3.102730 2.556209 3.121772 3.637709 32 H 3.125814 4.454991 5.185764 6.618927 7.576584 33 H 1.082225 2.864834 3.540305 4.815591 5.839570 34 H 4.329029 2.621512 1.926789 2.517390 3.094600 35 H 4.876577 2.755709 2.165234 1.094438 2.152042 36 H 8.097310 5.680018 5.861393 4.942613 5.694280 37 H 8.791800 6.632633 6.887283 6.320325 7.017554 38 H 10.262689 8.398243 8.620206 8.284032 8.843586 39 H 8.537835 7.173259 6.917069 7.071053 7.252461 40 H 6.697631 4.984473 4.567676 4.599574 4.840785 41 H 3.896527 3.804789 2.728471 3.878936 3.835015 42 H 5.345843 6.104321 5.430924 6.189001 6.118670 43 H 4.878892 5.060074 4.692009 5.099679 5.395261 44 H 2.750130 1.092689 2.188566 2.799038 4.218115 45 H 3.320327 1.092478 2.177419 2.752170 4.172858 46 H 6.009988 4.196137 2.770135 2.164043 1.092459 47 H 6.792794 4.708126 3.504926 2.172680 1.092524 48 H 5.791468 4.230983 2.806508 2.170463 1.093072 16 17 18 19 20 16 C 0.000000 17 C 2.430521 0.000000 18 C 2.227131 1.375136 0.000000 19 C 7.736948 6.607353 5.695420 0.000000 20 C 3.590641 2.532514 1.463806 4.231671 0.000000 21 C 4.723102 3.010740 2.498732 3.715332 1.403772 22 C 5.978029 4.391807 3.769463 2.451303 2.425969 23 C 6.328226 5.207950 4.270793 1.424633 2.807039 24 C 5.538068 4.950807 3.761099 2.452204 2.425588 25 C 4.154009 3.775271 2.485144 3.717630 1.402949 26 C 3.858530 6.228505 5.762241 10.341549 6.783502 27 C 4.888749 7.252833 6.593121 10.625121 7.429400 28 C 6.142897 8.540946 7.945404 11.972449 8.811556 29 C 6.580715 8.974103 8.569964 12.994800 9.584325 30 C 5.859167 8.174831 7.954992 12.773619 9.100517 31 C 4.508786 6.806424 6.592291 11.512854 7.759254 32 H 6.794453 8.010698 7.136744 9.059476 7.262573 33 H 5.683304 7.566438 7.195318 11.335285 8.081105 34 H 2.502493 4.261939 3.249687 7.154512 3.853385 35 H 2.112911 4.241902 4.322312 9.800307 5.691754 36 H 3.489793 1.080427 2.217481 6.599660 2.935898 37 H 4.832256 2.704307 2.724464 4.581623 2.162526 38 H 6.868549 5.049831 4.644260 2.671624 3.409850 39 H 6.179539 5.895588 4.631890 2.673723 3.409177 40 H 3.770326 4.054469 2.686184 4.592892 2.151074 41 H 4.922112 7.179064 6.340307 9.890629 6.992911 42 H 7.647050 10.041998 9.649174 14.021873 10.658899 43 H 6.495685 8.716357 8.641300 13.648527 9.859814 44 H 3.316591 5.016391 4.913852 9.810183 6.039344 45 H 2.549098 3.881829 3.482226 8.050160 4.411605 46 H 2.768987 4.823288 4.201396 8.586046 5.093668 47 H 2.704882 4.518658 4.411555 9.435943 5.587022 48 H 3.436195 5.718984 5.408268 10.249161 6.528009 21 22 23 24 25 21 C 0.000000 22 C 1.383575 0.000000 23 C 2.413287 1.404029 0.000000 24 C 2.786745 2.425497 1.402707 0.000000 25 C 2.413297 2.788151 2.414232 1.385125 0.000000 26 C 8.083767 9.131466 9.078658 7.944670 6.721034 27 C 8.787343 9.706306 9.457973 8.211971 7.110993 28 C 10.169371 11.092288 10.826074 9.562654 8.483413 29 C 10.902582 11.924089 11.786516 10.581041 9.422167 30 C 10.352555 11.470358 11.493527 10.383224 9.138948 31 C 8.989766 10.128153 10.206852 9.144815 7.870508 32 H 8.174112 8.633108 8.257137 7.349330 6.812844 33 H 9.176710 10.148318 10.158743 9.181469 8.100286 34 H 5.215075 6.097283 5.911432 4.751591 3.559100 35 H 6.803038 8.073033 8.403186 7.536600 6.159067 36 H 2.896611 4.224505 5.272650 5.298604 4.308114 37 H 1.085799 2.132395 3.391913 3.872439 3.402241 38 H 2.147235 1.084784 2.157623 3.407387 3.872911 39 H 3.871561 3.407679 2.156517 1.084830 2.147979 40 H 3.395236 3.872678 3.397997 2.143332 1.084551 41 H 8.370097 9.175384 8.794199 7.494046 6.493479 42 H 11.982304 12.994749 12.831579 11.607542 10.469073 43 H 11.062070 12.231571 12.340287 11.279162 10.003540 44 H 7.055696 8.210494 8.491769 7.670577 6.422232 45 H 5.430673 6.511590 6.747793 5.958916 4.757363 46 H 6.430479 7.420921 7.323316 6.184942 4.960224 47 H 6.751687 7.910371 8.097484 7.160445 5.858249 48 H 7.821248 8.926736 8.945444 7.843805 6.563693 26 27 28 29 30 26 C 0.000000 27 C 1.395740 0.000000 28 C 2.408870 1.386693 0.000000 29 C 2.827995 2.431267 1.386821 0.000000 30 C 2.445948 2.789018 2.383409 1.390899 0.000000 31 C 1.396161 2.381008 2.722774 2.395022 1.385415 32 H 5.541478 5.466651 6.243604 7.015697 7.074737 33 H 3.050235 3.534715 3.902602 3.883102 3.436207 34 H 3.193670 3.609045 4.995242 5.878345 5.635439 35 H 2.745877 4.030949 4.986344 5.038669 4.080746 36 H 7.276334 8.325061 9.606542 10.004917 9.157780 37 H 8.398570 9.238819 10.603291 11.221492 10.549148 38 H 10.123373 10.743023 12.129709 12.930544 12.430325 39 H 8.157753 8.242111 9.544860 10.658461 10.601328 40 H 5.871374 6.145492 7.501897 8.494833 8.305134 41 H 2.148275 1.082549 2.148146 3.406349 3.871437 42 H 3.911516 3.406559 2.147882 1.083753 2.164604 43 H 3.412668 3.872552 3.381389 2.164693 1.084091 44 H 2.755331 3.997099 4.931915 4.988617 4.058861 45 H 3.457022 4.465836 5.687271 6.118308 5.428090 46 H 3.342217 3.698622 4.804481 5.514617 5.281887 47 H 4.008915 4.743837 5.674497 6.002712 5.439639 48 H 2.664074 3.193951 3.959498 4.291161 3.906092 31 32 33 34 35 31 C 0.000000 32 H 6.384996 0.000000 33 H 2.982427 4.158868 0.000000 34 H 4.433189 4.946071 4.907076 0.000000 35 H 2.805690 7.119375 4.721705 3.519263 0.000000 36 H 7.793238 8.818659 8.478749 5.301986 5.182594 37 H 9.168183 8.714304 9.402828 5.767935 6.820398 38 H 11.074136 9.466556 11.033403 7.136188 8.946329 39 H 9.435811 7.299540 9.414427 5.003852 8.073582 40 H 7.091298 6.302908 7.433907 2.705500 5.609824 41 H 3.369830 5.120033 4.115599 3.170321 4.519911 42 H 3.389325 7.772650 4.643042 6.932036 6.046701 43 H 2.136065 7.869444 3.952642 6.556186 4.551175 44 H 2.821513 5.162399 2.715820 3.609725 2.564313 45 H 4.110380 4.601042 3.810545 2.498015 3.082235 46 H 4.279859 7.339023 6.180107 2.659909 3.060199 47 H 4.441149 8.556136 6.763962 3.922386 2.516994 48 H 3.099176 7.787669 5.645435 3.744964 2.476295 36 37 38 39 40 36 H 0.000000 37 H 2.230844 0.000000 38 H 4.672061 2.458188 0.000000 39 H 6.321642 4.957230 4.301998 0.000000 40 H 4.793381 4.298675 4.957448 2.474361 0.000000 41 H 8.255360 8.932492 10.234449 7.419174 5.478221 42 H 11.068229 12.304511 14.005639 11.646464 9.524035 43 H 9.646449 11.173516 13.158562 11.551904 9.215869 44 H 5.891637 7.107012 9.045795 8.163560 5.935254 45 H 4.780700 5.601582 7.369622 6.489270 4.372559 46 H 5.842714 6.850113 8.436325 6.428563 4.111621 47 H 5.419254 6.911227 8.822902 7.600714 5.239451 48 H 6.721530 8.088762 9.909200 8.121743 5.742707 41 42 43 44 45 41 H 0.000000 42 H 4.290245 0.000000 43 H 4.955052 2.524134 0.000000 44 H 4.479694 5.986227 4.535682 0.000000 45 H 4.534123 7.173945 6.083380 1.773522 0.000000 46 H 3.533502 6.479213 6.117669 4.747529 4.371248 47 H 4.911736 6.925532 6.022944 4.904775 4.839452 48 H 3.541443 5.196610 4.613065 4.428735 4.738146 46 47 48 46 H 0.000000 47 H 1.773948 0.000000 48 H 1.771296 1.770524 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368785 0.0719494 0.0647961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1125401133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.001073 0.002379 -0.003075 Rot= 1.000000 -0.000103 0.000019 0.000043 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2404 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2835 1738. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030308 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000100974 -0.000103355 0.000025785 2 9 0.000018640 0.000085419 0.000037175 3 9 -0.000113486 0.000045226 0.000072408 4 8 -0.000001858 0.000113029 -0.000286108 5 7 -0.000286761 -0.000240785 -0.000098046 6 7 -0.000028041 0.000329079 -0.000211220 7 7 -0.000085661 -0.000175015 0.000193559 8 7 -0.000080219 -0.000184032 0.000069548 9 7 0.000054833 -0.000017572 -0.000078181 10 6 0.000530358 -0.000010663 0.000148299 11 6 -0.000126344 0.000119590 -0.000064945 12 6 0.000021734 0.000212178 0.000007646 13 6 0.000226944 -0.000184926 0.000128082 14 6 -0.000064302 -0.000089890 0.000011826 15 6 -0.000045709 -0.000002756 -0.000038028 16 6 -0.000111971 0.000097783 -0.000011151 17 6 0.000025171 0.000034715 0.000138063 18 6 -0.000102944 0.000032538 0.000025241 19 6 -0.000176298 0.000065048 0.000113692 20 6 -0.000060536 0.000024187 0.000000625 21 6 -0.000001872 -0.000038579 0.000111457 22 6 -0.000128639 0.000051449 0.000029174 23 6 0.000142131 -0.000047090 -0.000096486 24 6 -0.000035500 0.000039559 -0.000093902 25 6 0.000163443 -0.000047190 -0.000019778 26 6 0.000053101 0.000031956 0.000031907 27 6 -0.000015671 0.000031551 0.000027974 28 6 0.000194063 -0.000084756 -0.000158694 29 6 -0.000082967 0.000046754 0.000061530 30 6 0.000009287 0.000022398 -0.000017634 31 6 0.000026098 -0.000041741 -0.000056115 32 1 0.000038988 0.000008930 0.000019980 33 1 -0.000029291 -0.000061908 0.000004567 34 1 -0.000043090 0.000057868 -0.000040524 35 1 0.000040313 -0.000122590 0.000026867 36 1 -0.000010257 -0.000008291 0.000022062 37 1 0.000010957 -0.000017780 0.000017082 38 1 -0.000027115 0.000002872 0.000014528 39 1 0.000026273 -0.000000645 -0.000034718 40 1 0.000020927 -0.000022527 0.000003380 41 1 -0.000004560 -0.000006566 0.000031342 42 1 0.000012152 -0.000002930 -0.000006823 43 1 -0.000000805 -0.000005425 0.000006591 44 1 -0.000049515 -0.000025007 -0.000010271 45 1 -0.000039261 0.000045553 -0.000026126 46 1 0.000011251 0.000029176 0.000015995 47 1 0.000030388 0.000025647 -0.000008564 48 1 -0.000005350 -0.000010487 -0.000039070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530358 RMS 0.000100021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386703 RMS 0.000081690 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= -5.25D-06 DEPred=-9.66D-06 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 6.5499D-01 9.1610D-02 Trust test= 5.44D-01 RLast= 3.05D-02 DXMaxT set to 3.89D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00246 0.00373 0.00484 0.00763 0.00861 Eigenvalues --- 0.01083 0.01201 0.01298 0.01529 0.01551 Eigenvalues --- 0.01677 0.01734 0.01804 0.01817 0.01959 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 0.02223 0.02230 0.02238 Eigenvalues --- 0.02246 0.02255 0.02261 0.02323 0.02423 Eigenvalues --- 0.02451 0.02501 0.03307 0.04268 0.04519 Eigenvalues --- 0.04969 0.05334 0.05389 0.05574 0.05633 Eigenvalues --- 0.05906 0.07002 0.07583 0.09521 0.12670 Eigenvalues --- 0.15364 0.15934 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16072 0.16086 0.17062 Eigenvalues --- 0.18334 0.18935 0.20645 0.21878 0.21981 Eigenvalues --- 0.22365 0.22768 0.23341 0.23477 0.23566 Eigenvalues --- 0.23785 0.24032 0.24559 0.24910 0.24983 Eigenvalues --- 0.24995 0.24999 0.25000 0.25230 0.25416 Eigenvalues --- 0.26687 0.27735 0.29406 0.29560 0.29965 Eigenvalues --- 0.30542 0.33176 0.33902 0.34284 0.34459 Eigenvalues --- 0.34474 0.34577 0.34818 0.34837 0.35213 Eigenvalues --- 0.35393 0.35419 0.35447 0.35481 0.35531 Eigenvalues --- 0.35637 0.35683 0.35927 0.36192 0.36720 Eigenvalues --- 0.36978 0.39034 0.41442 0.41696 0.42264 Eigenvalues --- 0.43011 0.43137 0.43828 0.45146 0.45968 Eigenvalues --- 0.46474 0.46663 0.46712 0.46937 0.47160 Eigenvalues --- 0.47636 0.48007 0.48548 0.49811 0.51213 Eigenvalues --- 0.52273 0.52860 0.53542 0.55178 0.58381 Eigenvalues --- 0.63191 0.64083 1.22148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.21781054D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05789 0.23791 -0.19696 -0.03229 -0.04261 RFO-DIIS coefs: -0.02394 Iteration 1 RMS(Cart)= 0.00520441 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29722 0.00003 -0.00024 0.00015 -0.00009 3.29713 R2 3.23736 -0.00001 0.00010 -0.00002 0.00008 3.23744 R3 2.57056 0.00003 0.00007 0.00007 0.00014 2.57070 R4 2.54316 -0.00014 -0.00004 -0.00025 -0.00029 2.54287 R5 2.66061 -0.00019 -0.00001 -0.00032 -0.00033 2.66028 R6 1.83920 -0.00006 0.00005 -0.00013 -0.00009 1.83912 R7 2.56800 0.00015 -0.00020 0.00025 0.00005 2.56805 R8 2.55181 -0.00003 0.00013 -0.00005 0.00008 2.55189 R9 2.73162 -0.00000 -0.00017 -0.00010 -0.00027 2.73135 R10 2.50548 0.00003 0.00000 0.00004 0.00005 2.50552 R11 2.56848 -0.00003 -0.00003 -0.00004 -0.00008 2.56840 R12 2.49796 0.00021 -0.00025 0.00023 -0.00001 2.49795 R13 2.46834 0.00008 0.00003 0.00000 0.00003 2.46838 R14 2.60564 0.00010 -0.00008 0.00010 0.00002 2.60566 R15 2.20881 -0.00001 -0.00004 -0.00001 -0.00005 2.20876 R16 2.04327 0.00004 -0.00004 0.00011 0.00007 2.04333 R17 2.04511 -0.00001 0.00005 0.00001 0.00006 2.04516 R18 2.92868 0.00013 -0.00030 0.00033 0.00003 2.92871 R19 2.06488 0.00003 0.00017 -0.00005 0.00012 2.06500 R20 2.06448 -0.00004 0.00010 -0.00005 0.00006 2.06454 R21 2.95262 0.00039 -0.00020 0.00067 0.00048 2.95310 R22 2.87245 0.00002 -0.00012 0.00015 0.00003 2.87248 R23 2.88892 0.00001 0.00003 -0.00001 0.00002 2.88895 R24 2.83451 0.00029 -0.00018 0.00043 0.00025 2.83476 R25 2.06819 -0.00011 0.00006 -0.00008 -0.00001 2.06818 R26 2.06445 -0.00001 0.00000 -0.00002 -0.00002 2.06443 R27 2.06457 -0.00004 0.00007 -0.00007 -0.00000 2.06457 R28 2.06561 0.00003 -0.00004 0.00007 0.00003 2.06564 R29 2.59863 -0.00008 0.00003 -0.00008 -0.00005 2.59858 R30 2.04171 0.00003 -0.00002 0.00005 0.00003 2.04174 R31 2.76619 -0.00003 0.00003 -0.00007 -0.00004 2.76615 R32 2.69217 -0.00008 0.00016 -0.00010 0.00006 2.69222 R33 2.65275 0.00008 -0.00012 0.00008 -0.00003 2.65271 R34 2.65119 0.00014 -0.00019 0.00018 -0.00001 2.65118 R35 2.61458 -0.00012 0.00007 -0.00016 -0.00009 2.61449 R36 2.05186 -0.00001 0.00005 0.00000 0.00006 2.05192 R37 2.65323 0.00011 -0.00015 0.00015 0.00001 2.65324 R38 2.04994 0.00002 0.00000 0.00005 0.00005 2.04999 R39 2.65073 0.00007 -0.00010 0.00008 -0.00002 2.65071 R40 2.61751 -0.00011 0.00009 -0.00016 -0.00007 2.61744 R41 2.05003 0.00003 -0.00002 0.00007 0.00005 2.05008 R42 2.04950 -0.00000 0.00001 0.00000 0.00001 2.04951 R43 2.63757 0.00000 -0.00007 0.00004 -0.00003 2.63754 R44 2.63836 0.00001 0.00001 0.00001 0.00002 2.63838 R45 2.62047 0.00006 -0.00003 0.00010 0.00007 2.62054 R46 2.04572 0.00001 -0.00002 0.00000 -0.00001 2.04571 R47 2.62071 0.00005 -0.00006 0.00008 0.00003 2.62074 R48 2.62842 -0.00003 0.00006 -0.00005 0.00001 2.62843 R49 2.04800 0.00001 -0.00002 0.00002 0.00000 2.04800 R50 2.61806 -0.00001 -0.00003 -0.00002 -0.00005 2.61801 R51 2.04864 -0.00001 0.00002 -0.00000 0.00002 2.04865 A1 1.55879 0.00018 -0.00012 0.00035 0.00023 1.55902 A2 1.86054 -0.00011 0.00039 -0.00040 -0.00001 1.86052 A3 1.91463 -0.00019 0.00028 -0.00062 -0.00034 1.91429 A4 2.10286 0.00015 0.00010 0.00038 0.00047 2.10333 A5 2.26211 0.00004 -0.00033 0.00028 -0.00005 2.26207 A6 1.77429 0.00036 -0.00058 0.00119 0.00061 1.77490 A7 1.77857 0.00026 -0.00043 0.00093 0.00050 1.77907 A8 1.95579 0.00007 0.00007 0.00012 0.00019 1.95598 A9 2.02445 -0.00038 0.00065 -0.00132 -0.00067 2.02377 A10 2.11340 0.00019 -0.00034 0.00069 0.00035 2.11375 A11 2.14532 0.00018 -0.00030 0.00062 0.00032 2.14563 A12 1.93276 -0.00005 0.00008 -0.00016 -0.00008 1.93268 A13 2.14104 -0.00004 0.00015 -0.00022 -0.00008 2.14096 A14 2.20932 0.00009 -0.00022 0.00040 0.00017 2.20949 A15 1.95782 -0.00003 0.00019 -0.00032 -0.00012 1.95770 A16 1.90204 0.00004 -0.00025 0.00017 -0.00008 1.90196 A17 1.86080 0.00001 0.00004 0.00021 0.00024 1.86104 A18 1.93108 -0.00004 -0.00006 -0.00030 -0.00036 1.93071 A19 1.91598 0.00005 -0.00017 0.00044 0.00027 1.91625 A20 1.89383 -0.00002 0.00026 -0.00018 0.00008 1.89391 A21 1.91572 0.00012 -0.00015 0.00055 0.00040 1.91612 A22 1.92772 0.00002 0.00002 0.00043 0.00045 1.92817 A23 1.86414 -0.00012 0.00000 -0.00054 -0.00054 1.86360 A24 1.91160 0.00001 -0.00011 0.00047 0.00036 1.91196 A25 1.91240 -0.00015 0.00010 -0.00069 -0.00059 1.91181 A26 1.93178 0.00010 0.00014 -0.00024 -0.00010 1.93169 A27 1.93687 -0.00015 0.00010 -0.00020 -0.00010 1.93676 A28 1.93107 0.00029 -0.00025 0.00128 0.00103 1.93211 A29 1.88259 -0.00004 0.00005 -0.00045 -0.00039 1.88220 A30 1.92172 -0.00004 -0.00031 0.00025 -0.00006 1.92166 A31 1.90461 0.00005 0.00025 -0.00043 -0.00018 1.90443 A32 1.88565 -0.00012 0.00018 -0.00051 -0.00033 1.88532 A33 1.92309 -0.00005 -0.00002 -0.00027 -0.00030 1.92279 A34 1.93499 0.00000 0.00011 0.00003 0.00014 1.93513 A35 1.93134 0.00004 -0.00002 0.00015 0.00013 1.93147 A36 1.89474 0.00002 -0.00004 0.00009 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-0.00002 2.07479 A74 2.13751 -0.00005 0.00004 -0.00015 -0.00011 2.13740 A75 2.06290 0.00003 -0.00002 0.00011 0.00008 2.06298 A76 2.09925 -0.00003 -0.00000 -0.00014 -0.00014 2.09911 A77 2.12103 -0.00000 0.00002 0.00004 0.00006 2.12109 A78 2.08102 -0.00000 0.00002 -0.00003 -0.00001 2.08101 A79 2.12070 0.00001 0.00002 0.00006 0.00009 2.12079 A80 2.08146 -0.00000 -0.00004 -0.00003 -0.00008 2.08138 A81 2.08157 0.00000 0.00005 -0.00001 0.00004 2.08162 A82 2.05259 -0.00002 0.00002 -0.00004 -0.00002 2.05257 A83 2.14894 0.00002 -0.00007 0.00005 -0.00002 2.14891 A84 3.13779 0.00021 0.00063 0.00400 0.00464 3.14243 A85 3.14278 0.00002 -0.00077 0.00173 0.00097 3.14375 D1 -0.00133 0.00006 -0.00071 0.00238 0.00167 0.00034 D2 3.13028 0.00003 -0.00034 0.00109 0.00075 3.13104 D3 0.00546 -0.00005 0.00064 -0.00213 -0.00149 0.00396 D4 -3.12057 -0.00001 0.00010 -0.00064 -0.00054 -3.12111 D5 1.19084 0.00009 0.00187 -0.00135 0.00052 1.19136 D6 -0.91866 -0.00002 0.00209 -0.00256 -0.00047 -0.91913 D7 -3.02047 -0.00008 0.00191 -0.00219 -0.00028 -3.02075 D8 0.01050 -0.00004 0.00022 -0.00104 -0.00082 0.00967 D9 3.06964 -0.00001 0.00079 -0.00067 0.00012 3.06976 D10 -0.01269 0.00002 -0.00012 0.00071 0.00059 -0.01210 D11 3.14076 0.00000 -0.00033 -0.00006 -0.00039 3.14037 D12 -3.06204 -0.00000 -0.00079 0.00030 -0.00049 -3.06253 D13 0.09142 -0.00003 -0.00101 -0.00046 -0.00147 0.08994 D14 -1.57614 -0.00004 0.00077 -0.00128 -0.00051 -1.57665 D15 2.56254 0.00001 0.00089 -0.00080 0.00009 2.56263 D16 0.52167 0.00000 0.00070 -0.00079 -0.00009 0.52157 D17 1.46465 -0.00003 0.00151 -0.00088 0.00063 1.46528 D18 -0.67986 0.00002 0.00163 -0.00040 0.00123 -0.67863 D19 -2.72073 0.00002 0.00144 -0.00039 0.00105 -2.71968 D20 -0.00544 0.00004 -0.00027 0.00111 0.00084 -0.00460 D21 3.12900 0.00000 0.00006 0.00005 0.00010 3.12910 D22 -0.00176 -0.00003 0.00020 -0.00072 -0.00052 -0.00227 D23 -3.13606 0.00001 -0.00012 0.00036 0.00024 -3.13582 D24 0.00855 0.00000 -0.00005 -0.00001 -0.00006 0.00849 D25 3.13770 0.00003 0.00019 0.00078 0.00096 3.13867 D26 -0.00322 -0.00005 0.00057 -0.00192 -0.00135 -0.00456 D27 -3.13462 -0.00002 0.00019 -0.00060 -0.00042 -3.13504 D28 0.00763 0.00001 -0.00007 0.00023 0.00016 0.00779 D29 3.13983 0.00001 -0.00006 0.00043 0.00036 3.14019 D30 0.95526 -0.00008 -0.00131 0.00156 0.00025 0.95550 D31 3.07446 0.00004 -0.00146 0.00274 0.00128 3.07574 D32 -1.08660 0.00008 -0.00129 0.00230 0.00102 -1.08558 D33 3.08328 -0.00008 -0.00154 0.00134 -0.00020 3.08308 D34 -1.08070 0.00004 -0.00168 0.00252 0.00083 -1.07987 D35 1.04142 0.00007 -0.00151 0.00208 0.00057 1.04199 D36 -1.11018 -0.00010 -0.00137 0.00121 -0.00016 -1.11033 D37 1.00903 0.00001 -0.00151 0.00238 0.00087 1.00990 D38 3.13115 0.00005 -0.00134 0.00195 0.00061 3.13176 D39 -1.01641 0.00007 0.00127 0.00036 0.00164 -1.01477 D40 1.12225 0.00012 0.00077 0.00144 0.00221 1.12446 D41 -3.10186 0.00012 0.00088 0.00128 0.00216 -3.09970 D42 -3.12837 -0.00011 0.00152 -0.00090 0.00063 -3.12774 D43 -0.98970 -0.00006 0.00102 0.00018 0.00120 -0.98851 D44 1.06937 -0.00006 0.00113 0.00002 0.00115 1.07052 D45 1.04440 0.00000 0.00138 -0.00019 0.00119 1.04559 D46 -3.10012 0.00005 0.00088 0.00088 0.00176 -3.09836 D47 -1.04105 0.00005 0.00099 0.00073 0.00171 -1.03934 D48 -0.03727 0.00004 0.00245 0.00036 0.00281 -0.03446 D49 -3.14025 0.00007 0.00312 0.00013 0.00324 -3.13701 D50 2.03676 0.00005 0.00232 0.00033 0.00265 2.03942 D51 -1.06622 0.00007 0.00299 0.00010 0.00309 -1.06313 D52 -2.13648 0.00003 0.00234 0.00031 0.00265 -2.13382 D53 1.04373 0.00006 0.00301 0.00008 0.00309 1.04682 D54 1.01351 0.00012 -0.00081 0.00067 -0.00014 1.01337 D55 3.11146 0.00011 -0.00081 0.00063 -0.00018 3.11128 D56 -1.07604 0.00012 -0.00067 0.00076 0.00009 -1.07595 D57 -1.13056 -0.00013 -0.00035 -0.00100 -0.00134 -1.13190 D58 0.96739 -0.00014 -0.00034 -0.00104 -0.00139 0.96600 D59 3.06307 -0.00013 -0.00021 -0.00091 -0.00112 3.06196 D60 3.08574 0.00001 -0.00053 -0.00027 -0.00080 3.08494 D61 -1.09950 0.00000 -0.00053 -0.00031 -0.00084 -1.10034 D62 0.99618 0.00001 -0.00039 -0.00018 -0.00057 0.99561 D63 2.32479 -0.00000 -0.00124 -0.00276 -0.00400 2.32079 D64 -0.82781 -0.00004 -0.00082 -0.00419 -0.00501 -0.83282 D65 -1.81093 -0.00002 -0.00150 -0.00197 -0.00347 -1.81439 D66 1.31966 -0.00005 -0.00108 -0.00340 -0.00448 1.31518 D67 0.26758 -0.00005 -0.00127 -0.00265 -0.00392 0.26367 D68 -2.88502 -0.00009 -0.00085 -0.00408 -0.00493 -2.88994 D69 -0.00852 0.00003 -0.00047 0.00156 0.00110 -0.00743 D70 -3.14000 0.00003 -0.00047 0.00135 0.00088 -3.13912 D71 3.11589 -0.00001 0.00012 -0.00008 0.00004 3.11593 D72 -0.01559 -0.00000 0.00012 -0.00029 -0.00017 -0.01577 D73 3.00244 0.00002 0.00085 0.00028 0.00112 3.00357 D74 -0.14164 0.00001 0.00091 0.00014 0.00104 -0.14059 D75 -0.14978 0.00001 0.00085 0.00050 0.00135 -0.14843 D76 2.98932 0.00001 0.00091 0.00036 0.00127 2.99060 D77 3.13368 -0.00000 0.00008 -0.00012 -0.00003 3.13365 D78 -0.01965 0.00000 0.00002 -0.00006 -0.00004 -0.01969 D79 -0.00546 0.00000 0.00002 0.00002 0.00004 -0.00542 D80 3.12439 0.00001 -0.00004 0.00008 0.00004 3.12443 D81 -3.13505 0.00000 -0.00006 0.00008 0.00002 -3.13502 D82 0.00031 -0.00000 0.00000 -0.00002 -0.00002 0.00028 D83 0.00412 -0.00000 0.00000 -0.00006 -0.00006 0.00407 D84 3.13948 -0.00001 0.00006 -0.00016 -0.00010 3.13938 D85 0.00282 -0.00000 -0.00004 0.00002 -0.00002 0.00280 D86 3.13892 0.00000 -0.00003 0.00007 0.00004 3.13896 D87 -3.12716 -0.00000 0.00002 -0.00004 -0.00002 -3.12718 D88 0.00894 -0.00000 0.00003 0.00001 0.00004 0.00898 D89 3.14130 0.00000 0.00004 0.00006 0.00010 3.14140 D90 0.00123 -0.00000 0.00003 -0.00002 0.00002 0.00124 D91 0.00516 0.00000 0.00003 0.00001 0.00004 0.00520 D92 -3.13491 -0.00000 0.00003 -0.00008 -0.00005 -3.13496 D93 3.14058 -0.00000 -0.00002 -0.00010 -0.00011 3.14046 D94 0.00057 -0.00000 -0.00007 -0.00004 -0.00011 0.00047 D95 -0.00254 -0.00000 -0.00001 -0.00001 -0.00003 -0.00257 D96 3.14064 0.00000 -0.00006 0.00004 -0.00002 3.14062 D97 -0.00017 0.00000 -0.00001 0.00005 0.00005 -0.00013 D98 -3.13548 0.00001 -0.00007 0.00016 0.00009 -3.13539 D99 3.13982 -0.00000 0.00004 -0.00000 0.00004 3.13986 D100 0.00451 0.00000 -0.00001 0.00010 0.00009 0.00460 D101 -3.10482 0.00000 0.00004 -0.00010 -0.00005 -3.10487 D102 0.02637 0.00001 0.00009 -0.00017 -0.00008 0.02628 D103 0.00018 -0.00002 -0.00059 0.00013 -0.00047 -0.00029 D104 3.13136 -0.00001 -0.00054 0.00005 -0.00050 3.13086 D105 -0.02316 0.00004 0.00041 -0.00008 0.00034 -0.02282 D106 3.10411 -0.00002 0.00006 -0.00012 -0.00007 3.10405 D107 -3.12741 0.00007 0.00106 -0.00030 0.00076 -3.12665 D108 -0.00013 0.00001 0.00071 -0.00035 0.00036 0.00022 D109 3.14060 0.00000 0.00023 -0.00013 0.00010 3.14070 D110 0.00017 0.00002 0.00009 0.00021 0.00030 0.00047 D111 0.00949 -0.00001 0.00018 -0.00005 0.00013 0.00963 D112 -3.13093 0.00001 0.00004 0.00029 0.00033 -3.13060 D113 -3.14098 0.00001 0.00020 0.00001 0.00021 -3.14077 D114 -0.00091 0.00000 -0.00011 0.00019 0.00008 -0.00083 D115 -0.00056 -0.00000 0.00034 -0.00032 0.00002 -0.00054 D116 3.13951 -0.00001 0.00003 -0.00015 -0.00012 3.13939 D117 0.00059 -0.00001 -0.00024 0.00010 -0.00014 0.00044 D118 3.13992 -0.00002 -0.00039 0.00024 -0.00015 3.13978 D119 -3.13946 -0.00000 0.00008 -0.00008 -0.00000 -3.13947 D120 -0.00012 -0.00001 -0.00007 0.00006 -0.00001 -0.00013 D121 3.12724 -0.00005 -0.00064 0.00020 -0.00045 3.12680 D122 -0.00025 0.00001 -0.00029 0.00024 -0.00005 -0.00030 D123 -0.01215 -0.00004 -0.00050 0.00006 -0.00044 -0.01259 D124 -3.13964 0.00001 -0.00015 0.00010 -0.00005 -3.13969 Item Value Threshold Converged? Maximum Force 0.000387 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.023204 0.000006 NO RMS Displacement 0.005206 0.000004 NO Predicted change in Energy=-4.034055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943454 8.017646 6.698680 2 9 0 -2.023578 10.804667 2.881802 3 9 0 2.341397 9.519582 -0.078637 4 8 0 1.113202 8.394185 4.410475 5 7 0 1.141446 11.170634 5.045849 6 7 0 2.200752 10.897774 5.852182 7 7 0 2.713380 12.556031 4.379131 8 7 0 -0.473289 7.347950 6.499640 9 7 0 3.689432 4.180521 12.062155 10 6 0 3.105707 11.758764 5.407580 11 6 0 1.472010 12.149581 4.176381 12 6 0 -0.066862 10.381921 5.129563 13 6 0 -0.039173 9.165916 4.169112 14 6 0 -1.326887 8.305474 4.377686 15 6 0 -1.323662 7.084178 3.458151 16 6 0 -1.449645 7.873018 5.808833 17 6 0 -2.173434 7.326508 8.064106 18 6 0 -0.858891 7.034224 7.785768 19 6 0 2.915118 4.670094 11.336269 20 6 0 0.107613 6.433363 8.706365 21 6 0 -0.196796 6.252097 10.064675 22 6 0 0.716756 5.675126 10.928780 23 6 0 1.971159 5.264474 10.450086 24 6 0 2.288159 5.445032 9.095663 25 6 0 1.365113 6.022371 8.239427 26 6 0 0.052986 9.654618 2.732718 27 6 0 1.165355 9.344830 1.948680 28 6 0 1.257255 9.833342 0.654103 29 6 0 0.275359 10.633100 0.088791 30 6 0 -0.838727 10.949516 0.859057 31 6 0 -0.928384 10.460258 2.152075 32 1 0 4.089371 11.815182 5.853000 33 1 0 0.781373 12.530355 3.435229 34 1 0 0.999336 7.991820 5.289276 35 1 0 -2.191459 8.932261 4.138038 36 1 0 -2.723758 7.160462 8.978942 37 1 0 -1.156902 6.576111 10.454849 38 1 0 0.472523 5.541788 11.977295 39 1 0 3.257335 5.129079 8.724469 40 1 0 1.609115 6.156213 7.191186 41 1 0 1.956518 8.731297 2.360431 42 1 0 0.384651 10.997222 -0.926095 43 1 0 -1.637366 11.571818 0.471512 44 1 0 -0.925227 11.022972 4.914226 45 1 0 -0.143168 10.035527 6.162888 46 1 0 -0.435700 6.475428 3.643600 47 1 0 -2.209571 6.467492 3.626878 48 1 0 -1.315848 7.391186 2.409090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814792 0.000000 3 F 8.724533 5.428503 0.000000 4 O 4.672699 4.241067 4.788226 0.000000 5 N 5.418449 3.851546 5.515996 2.848362 0.000000 6 N 5.956051 5.164958 6.090468 3.086946 1.358954 7 N 7.614264 5.267641 5.406486 4.458981 2.198821 8 N 2.567065 5.238419 7.477443 2.824211 4.397020 9 N 9.353372 12.680563 13.331226 9.107147 10.226557 10 C 7.228779 5.796500 5.974669 4.035428 2.082082 11 C 6.552190 3.962810 5.077194 3.779753 1.350401 12 C 4.040632 3.009964 5.802472 2.420895 1.445366 13 C 4.018966 2.877592 4.882168 1.407761 2.486247 14 C 2.843088 2.994831 5.898235 2.441920 3.840345 15 C 3.741139 3.829373 5.645592 2.925978 5.029579 16 C 1.744767 4.182281 7.193432 2.965670 4.262648 17 C 1.713180 6.243102 9.565434 5.029008 5.905557 18 C 2.548388 6.294571 8.846904 4.138991 5.349616 19 C 8.187563 11.554294 12.415585 8.067365 9.218043 20 C 3.981176 7.587873 9.575531 4.828115 6.075354 21 C 4.689479 8.698086 10.954709 6.186648 7.153427 22 C 6.064509 9.928518 11.772107 7.073807 8.061628 23 C 6.768044 10.194635 11.362087 6.856244 8.048412 24 C 6.303462 9.269781 10.038554 5.659418 7.106228 25 C 4.991870 7.940889 9.076001 4.511078 6.062473 26 C 5.233277 2.378436 3.627503 2.351088 2.972141 27 C 6.419208 3.629206 2.350239 2.639485 3.595357 28 C 7.581532 4.082889 1.345628 4.025203 4.592298 29 C 7.803332 3.621527 2.352970 4.938793 5.060778 30 C 6.864906 2.348691 3.610702 4.790857 4.636723 31 C 5.540621 1.360356 4.068465 3.679280 3.628052 32 H 8.037230 6.871485 6.596174 4.758327 3.123651 33 H 6.699925 3.339466 4.883204 4.262524 2.138361 34 H 4.187204 4.779754 5.740180 0.973218 3.191287 35 H 2.821154 2.261021 6.218687 3.359245 4.116150 36 H 2.445940 7.137619 10.642414 6.092226 6.818394 37 H 4.402113 8.716815 11.482876 6.707699 7.459848 38 H 6.757406 10.800759 12.832031 8.111929 8.954122 39 H 7.134243 9.707580 9.879784 5.819688 7.383063 40 H 4.943013 7.305845 8.043557 3.603721 5.474085 41 H 6.583269 4.517948 2.592021 2.242211 3.718357 42 H 8.836931 4.509626 2.594313 5.982104 6.022203 43 H 7.288047 2.558745 4.510531 5.760070 5.367244 44 H 4.036025 2.320513 6.153023 3.364443 2.076118 45 H 3.492925 3.859151 6.737647 2.709874 2.046088 46 H 4.242733 4.673757 5.552854 2.582406 5.147684 47 H 3.518171 4.404636 6.614938 3.920076 5.946624 48 H 4.630566 3.517981 4.908594 3.303307 5.222549 6 7 8 9 10 6 N 0.000000 7 N 2.276507 0.000000 8 N 4.491207 6.463399 0.000000 9 N 9.268301 11.407484 7.635603 0.000000 10 C 1.325866 1.359140 5.784210 10.102172 0.000000 11 C 2.215038 1.321859 5.677796 11.428398 2.082679 12 C 2.435231 3.608275 3.353695 10.031347 3.469608 13 C 3.293830 4.371903 2.987442 10.052700 4.259921 14 C 4.619349 5.864384 2.479550 10.061300 5.712598 15 C 5.718076 6.862004 3.169127 10.372619 6.728398 16 C 4.740930 6.426930 1.306209 8.896555 6.000938 17 C 6.064656 8.050336 2.310521 7.762399 7.387243 18 C 5.294071 7.406528 1.378854 6.864281 6.610227 19 C 8.328837 10.518102 6.484227 1.168826 9.243102 20 C 5.697241 7.937382 2.458364 5.400560 6.944814 21 C 6.713840 8.974081 3.739896 4.835713 7.932115 22 C 7.433043 9.707278 4.881785 3.514995 8.555781 23 C 7.275129 9.517047 5.091388 2.593488 8.299992 24 C 6.345093 8.543583 4.240994 3.516053 7.357552 25 C 5.492429 7.707686 2.857226 4.838194 6.629874 26 C 3.986150 4.266916 4.448301 11.411742 4.571807 27 C 4.326778 4.314544 5.232964 11.632860 4.642847 28 C 5.389177 4.838303 6.583484 12.962003 5.451566 29 C 6.082258 5.296096 7.242352 14.023306 6.129233 30 C 5.845717 5.252550 6.702312 13.850376 6.074743 31 C 4.865563 4.755470 5.366087 12.608291 5.343999 32 H 2.099648 2.148138 6.418112 9.848939 1.081285 33 H 3.243704 2.150410 6.149968 12.353152 3.144526 34 H 3.194500 4.959671 2.012007 8.224020 4.317483 35 H 5.108135 6.103055 3.322546 10.952422 6.136841 36 H 6.927837 8.934926 3.353610 7.714613 8.239033 37 H 7.150885 9.362312 4.087389 5.639968 8.396705 38 H 8.318074 10.580791 5.844783 3.494103 9.420488 39 H 6.530256 8.621918 4.877583 3.496658 7.414679 40 H 4.962395 7.077057 2.496975 5.653089 6.067093 41 H 4.116503 4.390511 4.995064 10.855230 4.446494 42 H 7.018059 5.999858 8.318340 15.036077 6.935382 43 H 6.643576 5.930191 7.452144 14.742763 6.848099 44 H 3.266065 3.984478 4.027849 10.918201 4.127132 45 H 2.516737 4.206494 2.728635 9.152664 3.754360 46 H 5.602308 6.887049 2.986582 9.651703 6.600517 47 H 6.635535 7.865853 3.470251 10.544305 7.708478 48 H 6.042973 6.840422 4.176646 11.337675 6.900495 11 12 13 14 15 11 C 0.000000 12 C 2.530079 0.000000 13 C 3.344545 1.549807 0.000000 14 C 4.759359 2.542561 1.562712 0.000000 15 C 5.830089 3.904905 2.547354 1.528764 0.000000 16 C 5.430465 2.944162 2.519861 1.500089 2.482710 17 C 7.187885 4.731251 4.807230 3.907007 4.689953 18 C 6.680393 4.346241 4.277411 3.667440 4.352790 19 C 10.454151 8.946528 8.961495 8.923702 9.266057 20 C 7.420072 5.330578 5.298590 4.929508 5.478673 21 C 8.499249 6.436432 6.578210 6.151041 6.753396 22 C 9.385300 7.509919 7.645269 7.349288 7.871406 23 C 9.328087 7.658313 7.662461 7.549757 7.940676 24 C 8.355621 6.756400 6.597905 6.596210 6.893010 25 C 7.352718 5.543237 5.331168 5.231869 5.587266 26 C 3.212885 2.507629 1.520050 2.535776 3.004758 27 C 3.594901 3.565380 2.532433 3.632024 3.685682 28 C 4.221082 4.699359 3.805454 4.783016 4.699119 29 C 4.521070 5.058615 4.347480 5.136113 5.148233 30 C 4.217144 4.376661 3.844084 4.428319 4.683085 31 C 3.565602 3.100612 2.556259 3.123339 3.641428 32 H 3.126252 4.455543 5.186421 6.620456 7.577508 33 H 1.082254 2.864618 3.539962 4.814832 5.838882 34 H 4.330003 2.621997 1.926595 2.518072 3.094051 35 H 4.875820 2.756547 2.165155 1.094431 2.151913 36 H 8.096935 5.679315 5.862022 4.943062 5.696071 37 H 8.797381 6.635590 6.889623 6.320720 7.017103 38 H 10.272105 8.402931 8.623447 8.284315 8.842005 39 H 8.553358 7.180946 6.922015 7.071004 7.248590 40 H 6.710313 4.991573 4.572537 4.599479 4.837133 41 H 3.900908 3.806142 2.728187 3.877034 3.831132 42 H 5.342803 6.103561 5.430879 6.189100 6.119792 43 H 4.871149 5.057646 4.691997 5.101333 5.399753 44 H 2.749620 1.092753 2.188365 2.798929 4.218176 45 H 3.320275 1.092507 2.177655 2.753402 4.173684 46 H 6.009926 4.195810 2.769859 2.163831 1.092449 47 H 6.792800 4.708718 3.505159 2.172791 1.092523 48 H 5.791182 4.231482 2.806643 2.170580 1.093089 16 17 18 19 20 16 C 0.000000 17 C 2.430802 0.000000 18 C 2.227294 1.375110 0.000000 19 C 7.737082 6.607341 5.695464 0.000000 20 C 3.590732 2.532466 1.463784 4.231737 0.000000 21 C 4.723263 3.010604 2.498702 3.715333 1.403756 22 C 5.978117 4.391654 3.769394 2.451312 2.425924 23 C 6.328320 5.207931 4.270807 1.424664 2.807075 24 C 5.538010 4.950745 3.761021 2.452330 2.425516 25 C 4.153979 3.775292 2.485125 3.717742 1.402943 26 C 3.859336 6.229024 5.764659 10.346901 6.787041 27 C 4.889298 7.253935 6.596064 10.632105 7.433825 28 C 6.143404 8.541779 7.948194 11.979830 8.815921 29 C 6.581228 8.974173 8.572157 13.001213 9.587935 30 C 5.859892 8.174372 7.956710 12.778672 9.103375 31 C 4.509701 6.806074 6.594015 11.517289 7.761952 32 H 6.798772 8.016228 7.146918 9.082807 7.277366 33 H 5.683504 7.565541 7.198966 11.347379 8.087777 34 H 2.506305 4.267176 3.256144 7.160322 3.860111 35 H 2.112780 4.241790 4.322525 9.800905 5.692086 36 H 3.490085 1.080441 2.217505 6.599685 2.935921 37 H 4.832509 2.704088 2.724459 4.581610 2.162539 38 H 6.868718 5.049690 4.644236 2.671523 3.409846 39 H 6.179466 5.895595 4.631852 2.673814 3.409139 40 H 3.770191 4.054536 2.686166 4.593028 2.151067 41 H 4.922404 7.180658 6.343569 9.898382 6.997845 42 H 7.647518 10.041994 9.651337 14.028592 10.662544 43 H 6.496410 8.715360 8.642576 13.652906 9.862123 44 H 3.316254 5.014340 4.915309 9.815801 6.042482 45 H 2.551212 3.882705 3.486233 8.056355 4.416758 46 H 2.769400 4.825446 4.201059 8.582795 5.092008 47 H 2.704425 4.519757 4.409295 9.430153 5.583161 48 H 3.436323 5.720039 5.407855 10.246948 6.526817 21 22 23 24 25 21 C 0.000000 22 C 1.383528 0.000000 23 C 2.413291 1.404033 0.000000 24 C 2.786636 2.425400 1.402694 0.000000 25 C 2.413269 2.788111 2.414274 1.385091 0.000000 26 C 8.086849 9.135227 9.083530 7.950074 6.725974 27 C 8.791463 9.711341 9.464276 8.218788 7.117031 28 C 10.173419 11.097382 10.832613 9.569743 8.489539 29 C 10.905704 11.928189 11.792129 10.587311 9.427579 30 C 10.354768 11.473362 11.497956 10.388380 9.143496 31 C 8.991834 10.130870 10.210804 9.149430 7.874695 32 H 8.188855 8.650916 8.278393 7.371434 6.831783 33 H 9.182750 10.156359 10.169407 9.193080 8.110173 34 H 5.221284 6.103354 5.917501 4.757707 3.565938 35 H 6.803455 8.073464 8.403690 7.536962 6.159388 36 H 2.896459 4.224361 5.272692 5.298644 4.308247 37 H 1.085829 2.132364 3.391929 3.872360 3.402247 38 H 2.147240 1.084810 2.157586 3.407300 3.872897 39 H 3.871479 3.407594 2.156464 1.084857 2.147963 40 H 3.395210 3.872642 3.398044 2.143342 1.084555 41 H 8.374878 9.181165 8.801227 7.501526 6.500049 42 H 11.985463 12.998963 12.837403 11.614034 10.474599 43 H 11.063609 12.233859 12.344067 11.283760 10.007584 44 H 7.058257 8.214038 8.496770 7.676177 6.427179 45 H 5.435178 6.516616 6.753769 5.965331 4.763648 46 H 6.429398 7.419062 7.320358 6.181109 4.956794 47 H 6.748547 7.906263 8.092090 7.154202 5.852529 48 H 7.820345 8.925327 8.943430 7.841342 6.561557 26 27 28 29 30 26 C 0.000000 27 C 1.395726 0.000000 28 C 2.408910 1.386730 0.000000 29 C 2.827937 2.431238 1.386835 0.000000 30 C 2.445919 2.789022 2.383483 1.390905 0.000000 31 C 1.396170 2.381028 2.722859 2.394997 1.385390 32 H 5.540451 5.467744 6.243165 7.012140 7.069299 33 H 3.048595 3.536218 3.903205 3.879983 3.429350 34 H 3.193190 3.608016 4.994252 5.877546 5.635005 35 H 2.744860 4.028858 4.984313 5.037305 4.080553 36 H 7.276430 8.325938 9.607065 10.004434 9.156572 37 H 8.400735 9.241948 10.606241 11.223444 10.550220 38 H 10.126874 10.747849 12.134575 12.934328 12.432944 39 H 8.163910 8.249864 9.553074 10.665897 10.607541 40 H 5.876930 6.152078 7.508564 8.500908 8.310448 41 H 2.148151 1.082543 2.148261 3.406390 3.871435 42 H 3.911458 3.406498 2.147808 1.083754 2.164647 43 H 3.412624 3.872564 3.381490 2.164760 1.084101 44 H 2.754682 3.997644 4.932251 4.987808 4.056756 45 H 3.456824 4.466413 5.687599 6.117754 5.426767 46 H 3.343018 3.697242 4.804037 5.516204 5.285222 47 H 4.009546 4.741893 5.673202 6.003768 5.443215 48 H 2.664876 3.191406 3.957899 4.292521 3.910493 31 32 33 34 35 31 C 0.000000 32 H 6.380481 0.000000 33 H 2.975745 4.159319 0.000000 34 H 4.432981 4.948151 4.907473 0.000000 35 H 2.806097 7.120474 4.719952 3.520079 0.000000 36 H 7.792185 8.823641 8.476700 5.307186 5.182372 37 H 9.169236 8.726297 9.406647 5.773798 6.820841 38 H 11.076499 9.483883 11.040939 7.142113 8.946846 39 H 9.441297 7.324041 9.427902 5.009431 8.073965 40 H 7.096221 6.321894 7.444599 2.712664 5.610038 41 H 3.369774 5.124202 4.119344 3.168779 4.517298 42 H 3.389324 7.768535 4.639939 6.931170 6.045316 43 H 2.136004 7.862262 3.943693 6.555870 4.551668 44 H 2.818889 5.162856 2.715165 3.610054 2.564543 45 H 4.108964 4.601910 3.810389 2.499050 3.084269 46 H 4.283253 7.339665 6.179549 2.658387 3.059933 47 H 4.445072 8.557457 6.763194 3.922273 2.517281 48 H 3.104092 7.787724 5.644675 3.743836 2.476059 36 37 38 39 40 36 H 0.000000 37 H 2.230427 0.000000 38 H 4.671876 2.458188 0.000000 39 H 6.321768 4.957178 4.301905 0.000000 40 H 4.793577 4.298682 4.957439 2.474387 0.000000 41 H 8.256949 8.936321 10.240082 7.427590 5.485248 42 H 11.067642 12.306442 14.009530 11.654218 9.530211 43 H 9.644515 11.173852 13.160392 11.557607 9.220761 44 H 5.888601 7.108218 9.048979 8.170053 5.940773 45 H 4.780754 5.605011 7.374286 6.496026 4.379152 46 H 5.845542 6.850065 8.434869 6.423892 4.107132 47 H 5.421179 6.909493 8.819297 7.593671 5.232929 48 H 6.722976 8.088502 9.908032 8.118815 5.740123 41 42 43 44 45 41 H 0.000000 42 H 4.290272 0.000000 43 H 4.955055 2.524286 0.000000 44 H 4.480859 5.985465 4.532778 0.000000 45 H 4.535237 7.173363 6.081495 1.773647 0.000000 46 H 3.529614 6.480872 6.122037 4.747029 4.371120 47 H 4.907647 6.926616 6.028093 4.905018 4.840687 48 H 3.536474 5.197947 4.619011 4.429239 4.739063 46 47 48 46 H 0.000000 47 H 1.773968 0.000000 48 H 1.771240 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): 0.2370182 0.0718416 0.0647569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6649947290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.007430 0.001629 -0.001564 Rot= 1.000000 -0.000046 -0.000087 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3115 1653. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2284 265. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030632 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038014 0.000051042 0.000093034 2 9 0.000007278 0.000012786 -0.000012168 3 9 -0.000027495 0.000012654 0.000025199 4 8 -0.000039090 -0.000046947 0.000045732 5 7 -0.000025302 -0.000031841 -0.000021337 6 7 -0.000004765 0.000066716 -0.000106289 7 7 -0.000015275 -0.000056212 0.000036703 8 7 0.000110126 -0.000015294 -0.000044660 9 7 -0.000011390 0.000007187 0.000106458 10 6 0.000171807 0.000018176 0.000110725 11 6 -0.000051411 0.000066935 -0.000069331 12 6 -0.000066751 0.000124454 0.000066349 13 6 0.000098129 -0.000077079 0.000049036 14 6 -0.000116095 -0.000080233 -0.000022089 15 6 0.000012018 0.000014817 -0.000038478 16 6 -0.000003142 -0.000020931 -0.000006365 17 6 -0.000042146 -0.000035362 0.000047950 18 6 -0.000058472 0.000079826 -0.000045362 19 6 0.000004504 0.000005774 -0.000265455 20 6 -0.000058814 0.000026728 0.000001752 21 6 -0.000055609 -0.000009072 0.000117512 22 6 -0.000103959 0.000038934 0.000054102 23 6 -0.000016016 0.000004860 0.000094819 24 6 0.000077236 -0.000007171 -0.000088319 25 6 0.000140235 -0.000046162 -0.000019279 26 6 0.000005126 0.000040599 0.000005894 27 6 -0.000020915 0.000020792 -0.000013690 28 6 0.000096029 -0.000042563 -0.000070556 29 6 -0.000080797 0.000046328 0.000055274 30 6 0.000002226 0.000024747 -0.000034767 31 6 0.000003044 -0.000063111 -0.000035877 32 1 -0.000001659 -0.000000921 0.000006758 33 1 -0.000007428 -0.000031270 0.000032168 34 1 -0.000022997 0.000029662 -0.000058163 35 1 0.000026901 -0.000066624 0.000012718 36 1 -0.000018877 -0.000014539 0.000000443 37 1 0.000028218 -0.000026423 0.000008746 38 1 -0.000033420 0.000010521 -0.000002341 39 1 0.000012674 0.000002744 -0.000032508 40 1 0.000020137 -0.000013642 0.000005487 41 1 0.000000981 -0.000010779 0.000001409 42 1 0.000002046 0.000001678 -0.000007318 43 1 0.000011329 -0.000004573 0.000001718 44 1 0.000017924 -0.000066696 0.000057467 45 1 -0.000034568 0.000025404 -0.000026295 46 1 0.000004131 -0.000001355 0.000010743 47 1 0.000033001 0.000038692 -0.000003182 48 1 -0.000006723 -0.000003258 -0.000024366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265455 RMS 0.000054440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199799 RMS 0.000038324 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= -3.24D-06 DEPred=-4.03D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 6.5499D-01 4.7858D-02 Trust test= 8.03D-01 RLast= 1.60D-02 DXMaxT set to 3.89D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00242 0.00329 0.00404 0.00741 0.00865 Eigenvalues --- 0.01091 0.01201 0.01292 0.01528 0.01555 Eigenvalues --- 0.01667 0.01732 0.01804 0.01891 0.01998 Eigenvalues --- 0.02049 0.02051 0.02124 0.02133 0.02150 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 0.02390 0.02431 Eigenvalues --- 0.02488 0.02740 0.03600 0.04425 0.04597 Eigenvalues --- 0.04975 0.05369 0.05441 0.05589 0.05657 Eigenvalues --- 0.05898 0.07003 0.08026 0.09522 0.12665 Eigenvalues --- 0.15714 0.15950 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16076 0.16307 0.17818 Eigenvalues --- 0.18606 0.19054 0.21032 0.21890 0.22029 Eigenvalues --- 0.22368 0.22888 0.23346 0.23474 0.23679 Eigenvalues --- 0.24026 0.24411 0.24565 0.24884 0.24985 Eigenvalues --- 0.24996 0.25000 0.25178 0.25268 0.25526 Eigenvalues --- 0.26685 0.28407 0.29325 0.29565 0.30046 Eigenvalues --- 0.30490 0.32439 0.33679 0.34423 0.34459 Eigenvalues --- 0.34511 0.34593 0.34811 0.34978 0.35284 Eigenvalues --- 0.35388 0.35410 0.35443 0.35501 0.35534 Eigenvalues --- 0.35679 0.35744 0.35929 0.36050 0.36559 Eigenvalues --- 0.37956 0.39041 0.41449 0.41941 0.42269 Eigenvalues --- 0.43041 0.43088 0.43815 0.45148 0.46310 Eigenvalues --- 0.46523 0.46662 0.46774 0.46931 0.47249 Eigenvalues --- 0.47721 0.48037 0.49048 0.49385 0.51088 Eigenvalues --- 0.52213 0.52995 0.53567 0.55244 0.58338 Eigenvalues --- 0.63043 0.63680 1.22377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.77015793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30965 -0.06016 -0.04076 -0.12647 -0.02194 RFO-DIIS coefs: -0.03493 -0.02539 Iteration 1 RMS(Cart)= 0.00318290 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29713 0.00005 -0.00032 0.00026 -0.00007 3.29706 R2 3.23744 -0.00005 0.00017 -0.00016 0.00001 3.23745 R3 2.57070 -0.00001 0.00016 -0.00006 0.00010 2.57081 R4 2.54287 -0.00004 -0.00019 -0.00003 -0.00023 2.54264 R5 2.66028 -0.00004 -0.00016 -0.00009 -0.00025 2.66003 R6 1.83912 -0.00006 0.00000 -0.00011 -0.00010 1.83901 R7 2.56805 0.00004 -0.00018 0.00015 -0.00003 2.56802 R8 2.55189 0.00001 0.00017 -0.00005 0.00012 2.55201 R9 2.73135 0.00008 -0.00037 0.00026 -0.00010 2.73124 R10 2.50552 0.00000 0.00003 0.00000 0.00003 2.50555 R11 2.56840 0.00002 -0.00009 0.00005 -0.00003 2.56837 R12 2.49795 0.00008 -0.00028 0.00023 -0.00004 2.49791 R13 2.46838 0.00001 0.00002 0.00001 0.00004 2.46841 R14 2.60566 0.00003 -0.00010 0.00012 0.00001 2.60567 R15 2.20876 0.00006 -0.00007 0.00006 -0.00002 2.20874 R16 2.04333 0.00000 -0.00000 0.00002 0.00002 2.04335 R17 2.04516 -0.00003 0.00009 -0.00009 0.00000 2.04517 R18 2.92871 0.00013 -0.00036 0.00056 0.00020 2.92891 R19 2.06500 -0.00007 0.00021 -0.00020 0.00001 2.06501 R20 2.06454 -0.00003 0.00017 -0.00015 0.00002 2.06456 R21 2.95310 0.00005 -0.00018 0.00043 0.00025 2.95335 R22 2.87248 0.00009 -0.00008 0.00024 0.00016 2.87264 R23 2.88895 -0.00001 0.00004 -0.00003 0.00001 2.88895 R24 2.83476 0.00002 -0.00017 0.00024 0.00007 2.83483 R25 2.06818 -0.00006 0.00014 -0.00021 -0.00007 2.06810 R26 2.06443 0.00001 -0.00001 0.00001 -0.00000 2.06443 R27 2.06457 -0.00005 0.00009 -0.00014 -0.00006 2.06451 R28 2.06564 0.00002 -0.00003 0.00007 0.00004 2.06568 R29 2.59858 0.00001 0.00003 -0.00002 0.00001 2.59859 R30 2.04174 0.00001 -0.00002 0.00004 0.00003 2.04176 R31 2.76615 -0.00001 0.00001 -0.00004 -0.00003 2.76612 R32 2.69222 -0.00011 0.00023 -0.00029 -0.00006 2.69217 R33 2.65271 0.00009 -0.00017 0.00022 0.00005 2.65277 R34 2.65118 0.00015 -0.00025 0.00036 0.00011 2.65129 R35 2.61449 -0.00008 0.00005 -0.00017 -0.00012 2.61437 R36 2.05192 -0.00003 0.00010 -0.00009 0.00001 2.05192 R37 2.65324 0.00013 -0.00018 0.00029 0.00011 2.65335 R38 2.04999 0.00000 0.00003 0.00001 0.00004 2.05003 R39 2.65071 0.00007 -0.00015 0.00017 0.00003 2.65073 R40 2.61744 -0.00008 0.00008 -0.00018 -0.00010 2.61734 R41 2.05008 0.00002 0.00000 0.00006 0.00006 2.05014 R42 2.04951 -0.00000 0.00002 -0.00001 0.00000 2.04951 R43 2.63754 0.00003 -0.00008 0.00008 -0.00000 2.63754 R44 2.63838 0.00001 0.00002 0.00002 0.00003 2.63841 R45 2.62054 0.00003 -0.00000 0.00008 0.00007 2.62061 R46 2.04571 0.00001 -0.00004 0.00004 -0.00000 2.04571 R47 2.62074 0.00005 -0.00006 0.00011 0.00005 2.62079 R48 2.62843 -0.00005 0.00008 -0.00012 -0.00003 2.62840 R49 2.04800 0.00001 -0.00002 0.00002 0.00001 2.04801 R50 2.61801 0.00001 -0.00006 0.00003 -0.00003 2.61797 R51 2.04865 -0.00001 0.00004 -0.00004 -0.00000 2.04865 A1 1.55902 0.00004 -0.00009 0.00023 0.00015 1.55917 A2 1.86052 -0.00005 0.00051 -0.00056 -0.00004 1.86048 A3 1.91429 -0.00005 0.00012 -0.00031 -0.00019 1.91410 A4 2.10333 0.00001 0.00038 -0.00002 0.00036 2.10369 A5 2.26207 0.00004 -0.00040 0.00033 -0.00008 2.26199 A6 1.77490 0.00012 -0.00032 0.00067 0.00035 1.77525 A7 1.77907 0.00008 -0.00020 0.00050 0.00030 1.77938 A8 1.95598 -0.00006 0.00012 -0.00016 -0.00004 1.95594 A9 2.02377 -0.00012 0.00035 -0.00074 -0.00039 2.02338 A10 2.11375 0.00006 -0.00018 0.00035 0.00017 2.11392 A11 2.14563 0.00007 -0.00017 0.00039 0.00022 2.14586 A12 1.93268 -0.00003 0.00005 -0.00012 -0.00007 1.93260 A13 2.14096 -0.00002 0.00013 -0.00021 -0.00008 2.14088 A14 2.20949 0.00005 -0.00016 0.00032 0.00016 2.20965 A15 1.95770 -0.00001 0.00007 0.00002 0.00010 1.95780 A16 1.90196 0.00002 -0.00034 0.00042 0.00008 1.90203 A17 1.86104 0.00001 0.00016 -0.00001 0.00015 1.86120 A18 1.93071 0.00000 -0.00018 0.00002 -0.00016 1.93056 A19 1.91625 0.00000 -0.00005 0.00003 -0.00002 1.91624 A20 1.89391 -0.00003 0.00036 -0.00051 -0.00015 1.89376 A21 1.91612 0.00002 -0.00015 0.00030 0.00015 1.91627 A22 1.92817 -0.00004 0.00016 -0.00020 -0.00004 1.92812 A23 1.86360 0.00001 -0.00001 -0.00016 -0.00017 1.86343 A24 1.91196 0.00001 -0.00001 0.00019 0.00018 1.91214 A25 1.91181 -0.00001 0.00009 -0.00015 -0.00006 1.91175 A26 1.93169 0.00001 -0.00009 0.00002 -0.00007 1.93161 A27 1.93676 -0.00003 0.00005 -0.00020 -0.00015 1.93661 A28 1.93211 -0.00009 -0.00003 0.00004 0.00001 1.93212 A29 1.88220 0.00005 -0.00014 0.00009 -0.00004 1.88216 A30 1.92166 0.00011 -0.00042 0.00061 0.00019 1.92186 A31 1.90443 -0.00003 0.00030 -0.00028 0.00001 1.90444 A32 1.88532 -0.00001 0.00026 -0.00028 -0.00002 1.88530 A33 1.92279 -0.00001 -0.00018 -0.00002 -0.00020 1.92259 A34 1.93513 -0.00002 0.00021 -0.00019 0.00002 1.93515 A35 1.93147 0.00002 0.00003 0.00013 0.00016 1.93163 A36 1.89478 0.00001 -0.00003 0.00005 0.00002 1.89480 A37 1.88979 0.00000 -0.00016 0.00012 -0.00004 1.88975 A38 1.88867 -0.00000 0.00012 -0.00007 0.00005 1.88872 A39 1.98620 -0.00000 0.00007 -0.00014 -0.00007 1.98612 A40 2.13263 0.00004 0.00045 -0.00008 0.00037 2.13300 A41 2.16431 -0.00004 -0.00052 0.00023 -0.00028 2.16402 A42 1.93274 -0.00006 0.00011 -0.00030 -0.00019 1.93255 A43 2.10356 0.00002 -0.00009 0.00013 0.00004 2.10360 A44 2.24674 0.00004 -0.00002 0.00018 0.00015 2.24690 A45 1.99081 0.00009 -0.00022 0.00037 0.00015 1.99096 A46 2.08906 -0.00005 0.00003 -0.00015 -0.00012 2.08893 A47 2.20328 -0.00004 0.00019 -0.00022 -0.00003 2.20325 A48 2.11575 -0.00002 0.00016 -0.00015 0.00000 2.11575 A49 2.09758 -0.00003 0.00003 -0.00009 -0.00006 2.09752 A50 2.06985 0.00005 -0.00018 0.00024 0.00006 2.06991 A51 2.11181 -0.00004 0.00010 -0.00015 -0.00005 2.11176 A52 2.09545 0.00004 -0.00012 0.00023 0.00011 2.09556 A53 2.07587 -0.00001 0.00002 -0.00007 -0.00005 2.07581 A54 2.09320 -0.00004 0.00019 -0.00019 0.00000 2.09321 A55 2.10165 -0.00002 0.00013 -0.00016 -0.00004 2.10161 A56 2.08832 0.00005 -0.00032 0.00035 0.00004 2.08836 A57 2.09661 0.00000 0.00016 -0.00010 0.00007 2.09668 A58 2.09970 -0.00010 0.00023 -0.00034 -0.00011 2.09959 A59 2.08687 0.00009 -0.00040 0.00044 0.00004 2.08691 A60 2.09434 -0.00006 0.00029 -0.00031 -0.00003 2.09432 A61 2.08839 0.00006 -0.00032 0.00036 0.00004 2.08843 A62 2.10045 0.00000 0.00003 -0.00004 -0.00001 2.10044 A63 2.11027 -0.00001 0.00000 -0.00003 -0.00002 2.11025 A64 2.07966 0.00003 -0.00016 0.00020 0.00004 2.07970 A65 2.09323 -0.00002 0.00015 -0.00017 -0.00002 2.09321 A66 2.10341 0.00002 -0.00013 0.00008 -0.00004 2.10337 A67 2.13637 0.00002 0.00001 0.00007 0.00008 2.13645 A68 2.04278 -0.00004 0.00011 -0.00015 -0.00004 2.04275 A69 2.09329 0.00002 -0.00005 0.00011 0.00006 2.09335 A70 2.08817 -0.00001 -0.00008 -0.00006 -0.00014 2.08803 A71 2.10168 -0.00001 0.00012 -0.00005 0.00008 2.10176 A72 2.07100 0.00001 0.00007 0.00003 0.00010 2.07109 A73 2.07479 0.00002 -0.00007 0.00009 0.00002 2.07481 A74 2.13740 -0.00003 0.00000 -0.00012 -0.00011 2.13729 A75 2.06298 0.00002 0.00001 0.00007 0.00008 2.06306 A76 2.09911 -0.00001 -0.00007 -0.00004 -0.00012 2.09899 A77 2.12109 -0.00001 0.00006 -0.00002 0.00004 2.12113 A78 2.08101 -0.00000 0.00001 -0.00004 -0.00002 2.08098 A79 2.12079 -0.00000 0.00008 -0.00002 0.00005 2.12085 A80 2.08138 0.00001 -0.00009 0.00006 -0.00003 2.08135 A81 2.08162 0.00000 0.00006 -0.00001 0.00005 2.08167 A82 2.05257 -0.00004 0.00003 -0.00012 -0.00009 2.05248 A83 2.14891 0.00003 -0.00009 0.00012 0.00003 2.14895 A84 3.14243 -0.00020 0.00093 -0.00675 -0.00582 3.13661 A85 3.14375 -0.00004 0.00003 -0.00131 -0.00129 3.14246 D1 0.00034 -0.00003 0.00000 -0.00084 -0.00083 -0.00050 D2 3.13104 -0.00000 0.00021 0.00023 0.00044 3.13148 D3 0.00396 0.00003 -0.00007 0.00087 0.00081 0.00477 D4 -3.12111 0.00002 -0.00019 0.00064 0.00046 -3.12066 D5 1.19136 0.00000 0.00204 -0.00072 0.00132 1.19268 D6 -0.91913 0.00001 0.00204 -0.00102 0.00102 -0.91811 D7 -3.02075 0.00001 0.00206 -0.00083 0.00123 -3.01952 D8 0.00967 0.00001 -0.00014 -0.00000 -0.00014 0.00954 D9 3.06976 0.00002 0.00096 0.00000 0.00097 3.07073 D10 -0.01210 -0.00000 0.00018 0.00004 0.00022 -0.01188 D11 3.14037 0.00000 -0.00061 0.00024 -0.00037 3.14001 D12 -3.06253 -0.00001 -0.00111 0.00007 -0.00104 -3.06357 D13 0.08994 -0.00001 -0.00189 0.00026 -0.00163 0.08832 D14 -1.57665 0.00001 0.00066 -0.00026 0.00041 -1.57624 D15 2.56263 -0.00001 0.00108 -0.00060 0.00049 2.56312 D16 0.52157 0.00001 0.00075 -0.00020 0.00054 0.52212 D17 1.46528 0.00001 0.00205 -0.00029 0.00176 1.46704 D18 -0.67863 -0.00000 0.00247 -0.00063 0.00184 -0.67679 D19 -2.71968 0.00001 0.00213 -0.00024 0.00189 -2.71779 D20 -0.00460 -0.00001 0.00005 -0.00004 0.00002 -0.00459 D21 3.12910 -0.00000 0.00011 -0.00009 0.00002 3.12913 D22 -0.00227 0.00001 0.00005 0.00006 0.00011 -0.00216 D23 -3.13582 0.00000 -0.00001 0.00011 0.00010 -3.13572 D24 0.00849 -0.00000 -0.00013 -0.00006 -0.00019 0.00830 D25 3.13867 -0.00001 0.00069 -0.00027 0.00043 3.13909 D26 -0.00456 0.00002 0.00006 0.00055 0.00061 -0.00395 D27 -3.13504 -0.00001 -0.00016 -0.00054 -0.00070 -3.13574 D28 0.00779 0.00000 -0.00012 0.00015 0.00003 0.00783 D29 3.14019 -0.00001 0.00008 -0.00035 -0.00027 3.13992 D30 0.95550 0.00001 -0.00064 0.00074 0.00010 0.95560 D31 3.07574 -0.00002 -0.00054 0.00080 0.00026 3.07600 D32 -1.08558 -0.00001 -0.00060 0.00085 0.00025 -1.08534 D33 3.08308 0.00004 -0.00115 0.00130 0.00015 3.08323 D34 -1.07987 0.00001 -0.00106 0.00137 0.00031 -1.07956 D35 1.04199 0.00002 -0.00112 0.00141 0.00030 1.04229 D36 -1.11033 0.00001 -0.00085 0.00070 -0.00015 -1.11048 D37 1.00990 -0.00003 -0.00075 0.00077 0.00002 1.00992 D38 3.13176 -0.00001 -0.00081 0.00081 0.00000 3.13177 D39 -1.01477 -0.00002 0.00103 -0.00013 0.00090 -1.01387 D40 1.12446 0.00003 0.00051 0.00054 0.00104 1.12551 D41 -3.09970 -0.00000 0.00073 0.00027 0.00100 -3.09869 D42 -3.12774 -0.00002 0.00112 -0.00050 0.00062 -3.12712 D43 -0.98851 0.00003 0.00060 0.00017 0.00077 -0.98774 D44 1.07052 -0.00000 0.00082 -0.00009 0.00072 1.07125 D45 1.04559 -0.00003 0.00107 -0.00045 0.00062 1.04621 D46 -3.09836 0.00003 0.00054 0.00022 0.00077 -3.09760 D47 -1.03934 -0.00001 0.00076 -0.00004 0.00073 -1.03861 D48 -0.03446 -0.00002 0.00088 0.00016 0.00105 -0.03342 D49 -3.13701 -0.00003 0.00110 -0.00010 0.00100 -3.13600 D50 2.03942 0.00001 0.00075 0.00035 0.00110 2.04052 D51 -1.06313 -0.00000 0.00097 0.00009 0.00106 -1.06207 D52 -2.13382 0.00002 0.00075 0.00049 0.00124 -2.13258 D53 1.04682 0.00001 0.00097 0.00023 0.00120 1.04801 D54 1.01337 -0.00002 -0.00113 0.00082 -0.00032 1.01305 D55 3.11128 -0.00003 -0.00115 0.00074 -0.00042 3.11086 D56 -1.07595 -0.00003 -0.00084 0.00060 -0.00024 -1.07619 D57 -1.13190 0.00004 -0.00084 0.00048 -0.00036 -1.13226 D58 0.96600 0.00003 -0.00085 0.00040 -0.00046 0.96555 D59 3.06196 0.00003 -0.00054 0.00026 -0.00028 3.06168 D60 3.08494 0.00000 -0.00109 0.00063 -0.00046 3.08448 D61 -1.10034 -0.00000 -0.00111 0.00055 -0.00055 -1.10090 D62 0.99561 -0.00001 -0.00079 0.00042 -0.00038 0.99523 D63 2.32079 -0.00002 -0.00321 -0.00189 -0.00509 2.31569 D64 -0.83282 0.00001 -0.00298 -0.00071 -0.00368 -0.83651 D65 -1.81439 -0.00005 -0.00346 -0.00169 -0.00515 -1.81955 D66 1.31518 -0.00001 -0.00322 -0.00052 -0.00374 1.31144 D67 0.26367 -0.00002 -0.00318 -0.00186 -0.00504 0.25863 D68 -2.88994 0.00001 -0.00295 -0.00068 -0.00363 -2.89357 D69 -0.00743 -0.00003 0.00012 -0.00078 -0.00066 -0.00809 D70 -3.13912 -0.00002 -0.00009 -0.00024 -0.00033 -3.13945 D71 3.11593 -0.00001 0.00025 -0.00052 -0.00027 3.11565 D72 -0.01577 0.00000 0.00004 0.00002 0.00006 -0.01571 D73 3.00357 0.00002 0.00148 0.00047 0.00196 3.00552 D74 -0.14059 0.00002 0.00153 0.00036 0.00188 -0.13871 D75 -0.14843 0.00001 0.00170 -0.00009 0.00161 -0.14682 D76 2.99060 0.00000 0.00174 -0.00021 0.00154 2.99213 D77 3.13365 -0.00000 0.00007 -0.00005 0.00002 3.13366 D78 -0.01969 0.00000 -0.00001 0.00012 0.00011 -0.01958 D79 -0.00542 0.00000 0.00003 0.00006 0.00009 -0.00533 D80 3.12443 0.00001 -0.00005 0.00023 0.00018 3.12461 D81 -3.13502 0.00000 -0.00005 0.00004 -0.00000 -3.13503 D82 0.00028 -0.00000 0.00001 -0.00006 -0.00004 0.00024 D83 0.00407 -0.00000 -0.00000 -0.00007 -0.00007 0.00399 D84 3.13938 -0.00000 0.00006 -0.00017 -0.00011 3.13927 D85 0.00280 -0.00000 -0.00004 -0.00004 -0.00008 0.00272 D86 3.13896 0.00000 -0.00002 0.00010 0.00008 3.13903 D87 -3.12718 -0.00001 0.00004 -0.00021 -0.00017 -3.12735 D88 0.00898 -0.00000 0.00006 -0.00007 -0.00002 0.00897 D89 3.14140 0.00000 0.00007 0.00011 0.00018 3.14158 D90 0.00124 0.00000 0.00004 0.00002 0.00006 0.00130 D91 0.00520 -0.00000 0.00005 -0.00002 0.00003 0.00522 D92 -3.13496 -0.00000 0.00002 -0.00011 -0.00010 -3.13505 D93 3.14046 -0.00000 -0.00005 -0.00012 -0.00017 3.14029 D94 0.00047 -0.00000 -0.00012 -0.00001 -0.00013 0.00033 D95 -0.00257 -0.00000 -0.00002 -0.00003 -0.00005 -0.00262 D96 3.14062 0.00000 -0.00010 0.00009 -0.00001 3.14061 D97 -0.00013 0.00000 0.00000 0.00005 0.00006 -0.00007 D98 -3.13539 0.00000 -0.00006 0.00015 0.00009 -3.13529 D99 3.13986 -0.00000 0.00008 -0.00006 0.00002 3.13988 D100 0.00460 0.00000 0.00002 0.00004 0.00006 0.00465 D101 -3.10487 0.00000 -0.00023 0.00019 -0.00004 -3.10491 D102 0.02628 0.00000 -0.00037 0.00026 -0.00011 0.02617 D103 -0.00029 0.00001 -0.00044 0.00044 0.00000 -0.00029 D104 3.13086 0.00001 -0.00058 0.00051 -0.00007 3.13079 D105 -0.02282 0.00001 0.00009 0.00042 0.00051 -0.02232 D106 3.10405 -0.00001 0.00039 -0.00049 -0.00010 3.10395 D107 -3.12665 0.00000 0.00031 0.00016 0.00046 -3.12619 D108 0.00022 -0.00002 0.00060 -0.00075 -0.00014 0.00008 D109 3.14070 -0.00000 0.00015 -0.00019 -0.00004 3.14066 D110 0.00047 0.00000 0.00001 0.00013 0.00014 0.00061 D111 0.00963 -0.00000 0.00030 -0.00026 0.00004 0.00966 D112 -3.13060 0.00000 0.00016 0.00006 0.00022 -3.13039 D113 -3.14077 -0.00000 0.00013 -0.00010 0.00003 -3.14073 D114 -0.00083 0.00000 -0.00004 0.00011 0.00007 -0.00076 D115 -0.00054 -0.00001 0.00027 -0.00042 -0.00015 -0.00069 D116 3.13939 -0.00000 0.00010 -0.00021 -0.00011 3.13928 D117 0.00044 0.00000 -0.00012 0.00013 0.00001 0.00046 D118 3.13978 0.00000 -0.00010 0.00007 -0.00002 3.13976 D119 -3.13947 -0.00000 0.00006 -0.00008 -0.00002 -3.13949 D120 -0.00013 -0.00000 0.00008 -0.00014 -0.00006 -0.00019 D121 3.12680 -0.00001 -0.00003 -0.00043 -0.00046 3.12633 D122 -0.00030 0.00001 -0.00033 0.00046 0.00013 -0.00017 D123 -0.01259 -0.00001 -0.00006 -0.00037 -0.00043 -0.01302 D124 -3.13969 0.00001 -0.00035 0.00052 0.00017 -3.13952 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.014196 0.000006 NO RMS Displacement 0.003184 0.000004 NO Predicted change in Energy=-1.364686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940612 8.024148 6.701163 2 9 0 -2.022864 10.805476 2.881726 3 9 0 2.340675 9.517849 -0.079692 4 8 0 1.114499 8.395731 4.410514 5 7 0 1.140220 11.172810 5.044692 6 7 0 2.200352 10.901545 5.850449 7 7 0 2.709542 12.561302 4.378328 8 7 0 -0.472838 7.346638 6.499892 9 7 0 3.683297 4.174528 12.065622 10 6 0 3.103831 11.764294 5.406204 11 6 0 1.468788 12.152970 4.175737 12 6 0 -0.067181 10.382870 5.128970 13 6 0 -0.038469 9.166310 4.169080 14 6 0 -1.325473 8.304636 4.377924 15 6 0 -1.320355 7.082543 3.459452 16 6 0 -1.448519 7.873549 5.809498 17 6 0 -2.171390 7.331626 8.066341 18 6 0 -0.857953 7.035516 7.786806 19 6 0 2.913463 4.663970 11.334915 20 6 0 0.107884 6.432817 8.706876 21 6 0 -0.196279 6.251806 10.065305 22 6 0 0.716652 5.673127 10.928826 23 6 0 1.970152 5.260341 10.449430 24 6 0 2.286881 5.440602 9.094890 25 6 0 1.364479 6.019679 8.239221 26 6 0 0.053257 9.654463 2.732380 27 6 0 1.165304 9.344133 1.948101 28 6 0 1.256928 9.832031 0.653231 29 6 0 0.275003 10.631859 0.088005 30 6 0 -0.838771 10.948818 0.858467 31 6 0 -0.928154 10.460027 2.151661 32 1 0 4.087540 11.822179 5.851364 33 1 0 0.777315 12.532677 3.434815 34 1 0 1.000586 7.992726 5.288955 35 1 0 -2.190538 8.930269 4.137208 36 1 0 -2.721284 7.167974 8.981883 37 1 0 -1.155673 6.577270 10.456028 38 1 0 0.472607 5.539931 11.977424 39 1 0 3.255352 5.123014 8.723162 40 1 0 1.608218 6.153217 7.190880 41 1 0 1.956456 8.730691 2.360006 42 1 0 0.384124 10.995561 -0.927054 43 1 0 -1.637380 11.571203 0.470993 44 1 0 -0.926315 11.022815 4.913387 45 1 0 -0.143173 10.036923 6.162480 46 1 0 -0.431554 6.475300 3.645816 47 1 0 -2.205393 6.464760 3.628538 48 1 0 -1.312601 7.388487 2.410057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813122 0.000000 3 F 8.723710 5.428485 0.000000 4 O 4.672159 4.241122 4.787965 0.000000 5 N 5.413977 3.849474 5.517182 2.848685 0.000000 6 N 5.952532 5.163148 6.091049 3.087328 1.358937 7 N 7.609570 5.264827 5.410416 4.460625 2.198801 8 N 2.566990 5.239969 7.478030 2.825904 4.399904 9 N 9.352709 12.683599 13.336505 9.111418 10.234092 10 C 7.225018 5.794421 5.976953 4.036837 2.082381 11 C 6.547346 3.960030 5.080622 3.781201 1.350464 12 C 4.036330 3.008887 5.803119 2.421006 1.445311 13 C 4.017264 2.877841 4.882209 1.407629 2.486371 14 C 2.843375 2.996526 5.897700 2.441890 3.840656 15 C 3.744401 3.832430 5.644413 2.925320 5.029681 16 C 1.744731 4.183052 7.193349 2.966292 4.262818 17 C 1.713185 6.242590 9.565362 5.029359 5.903543 18 C 2.548231 6.295191 8.847315 4.140060 5.350615 19 C 8.187347 11.556030 12.416983 8.069054 9.223681 20 C 3.981023 7.588979 9.576354 4.829599 6.078227 21 C 4.689351 8.699203 10.955552 6.187989 7.156050 22 C 6.064323 9.929843 11.773139 7.075256 8.065293 23 C 6.767846 10.196217 11.363365 6.857938 8.053401 24 C 6.303279 9.271418 10.039910 5.661329 7.111761 25 C 4.991726 7.942337 9.077140 4.512994 6.067130 26 C 5.231865 2.378532 3.627491 2.350910 2.972146 27 C 6.418138 3.629269 2.350238 2.639229 3.596327 28 C 7.580584 4.082991 1.345509 4.024975 4.593064 29 C 7.802191 3.621493 2.352900 4.938533 5.060629 30 C 6.863564 2.348659 3.610636 4.790674 4.635845 31 C 5.539084 1.360412 4.068399 3.679153 3.627100 32 H 8.033810 6.869459 6.598401 4.759786 3.123955 33 H 6.694687 3.336185 4.887232 4.263802 2.138374 34 H 4.186688 4.779913 5.739704 0.973163 3.192506 35 H 2.820909 2.262908 6.217667 3.359121 4.116608 36 H 2.445981 7.136605 10.642250 6.092457 6.815526 37 H 4.402099 8.717786 11.483590 6.708853 7.461412 38 H 6.757243 10.802086 12.833065 8.113306 8.957556 39 H 7.134075 9.709393 9.881369 5.821757 7.389517 40 H 4.942880 7.307331 8.044778 3.605976 5.479184 41 H 6.582258 4.517954 2.592174 2.241802 3.719910 42 H 8.835884 4.509604 2.594175 5.981823 6.022030 43 H 7.286633 2.558626 4.510481 5.759886 5.365864 44 H 4.030575 2.318902 6.153778 3.364428 2.076127 45 H 3.488138 3.858401 6.738223 2.710099 2.046163 46 H 4.246109 4.676165 5.551736 2.581298 5.147225 47 H 3.523245 4.408272 6.613551 3.919415 5.946793 48 H 4.633365 3.521755 4.907082 3.302602 5.222904 6 7 8 9 10 6 N 0.000000 7 N 2.276227 0.000000 8 N 4.495007 6.466939 0.000000 9 N 9.277944 11.418435 7.636300 0.000000 10 C 1.325882 1.359123 5.788298 10.113761 0.000000 11 C 2.214929 1.321835 5.680883 11.437214 2.082902 12 C 2.435418 3.608215 3.355994 10.036271 3.469943 13 C 3.293989 4.372793 2.988741 10.056083 4.260756 14 C 4.619926 5.865198 2.479414 10.062120 5.713609 15 C 5.718131 6.863031 3.167382 10.371077 6.729194 16 C 4.741803 6.427499 1.306228 8.897043 6.002035 17 C 6.063549 8.048258 2.310642 7.761371 7.385988 18 C 5.296120 7.408039 1.378861 6.864144 6.612437 19 C 8.336380 10.526326 6.483917 1.168816 9.252051 20 C 5.701502 7.941240 2.458268 5.400428 6.949444 21 C 6.717806 8.977485 3.739961 4.833990 7.936338 22 C 7.438255 9.712240 4.881699 3.512704 8.561559 23 C 7.281950 9.524128 5.091137 2.593440 8.307873 24 C 6.352620 8.551548 4.240641 3.518262 7.366335 25 C 5.498867 7.714177 2.856890 4.839715 6.637163 26 C 3.985924 4.267869 4.449380 11.415616 4.572387 27 C 4.327260 4.317505 5.233765 11.637411 4.644733 28 C 5.389340 4.841007 6.584278 12.966776 5.453021 29 C 6.081567 5.296848 7.243220 14.027718 6.129267 30 C 5.844518 5.251671 6.703379 13.854256 6.073798 31 C 4.864517 4.754601 5.367273 12.611883 5.343226 32 H 2.099772 2.148259 6.422468 9.862402 1.081296 33 H 3.243596 2.150473 6.152445 12.360995 3.144752 34 H 3.196239 4.962021 2.013648 8.227927 4.319966 35 H 5.108918 6.103550 3.322749 10.953481 6.137783 36 H 6.925888 8.931661 3.353760 7.712900 8.236722 37 H 7.153573 9.364132 4.087689 5.637340 8.399363 38 H 8.322970 10.585358 5.844776 3.490077 9.425867 39 H 6.538878 8.631548 4.877174 3.500686 7.425077 40 H 4.969306 7.084273 2.496500 5.655464 6.075040 41 H 4.117680 4.394809 4.995571 10.860000 4.449555 42 H 7.017270 6.000516 8.319168 15.040634 6.935266 43 H 6.641925 5.928177 7.453236 14.746383 6.846361 44 H 3.266319 3.984054 4.029506 10.922546 4.127315 45 H 2.517349 4.206384 2.731330 9.157327 3.754836 46 H 5.601695 6.887850 2.984406 9.649802 6.600861 47 H 6.635702 7.866803 3.467582 10.540693 7.709280 48 H 6.043071 6.841764 4.175369 11.336598 6.901409 11 12 13 14 15 11 C 0.000000 12 C 2.530041 0.000000 13 C 3.345445 1.549913 0.000000 14 C 4.760089 2.542917 1.562843 0.000000 15 C 5.831090 3.905111 2.547330 1.528767 0.000000 16 C 5.430773 2.944130 2.520009 1.500127 2.482909 17 C 7.185614 4.729264 4.806669 3.907268 4.691453 18 C 6.681457 4.346745 4.277824 3.667385 4.352243 19 C 10.460690 8.950073 8.962933 8.923158 9.262701 20 C 7.423168 5.332446 5.299528 4.929304 5.476994 21 C 8.501952 6.438148 6.579111 6.151056 6.752108 22 C 9.389264 7.512284 7.646353 7.349111 7.869396 23 C 9.333751 7.661483 7.663808 7.549308 7.937735 24 C 8.362011 6.759892 6.599376 6.595571 6.889578 25 C 7.357992 5.546238 5.332505 5.231299 5.584282 26 C 3.213961 2.507734 1.520136 2.535892 3.005032 27 C 3.597781 3.565939 2.532477 3.631607 3.684762 28 C 4.223705 4.699886 3.805579 4.782789 4.698612 29 C 4.521996 5.058697 4.347559 5.136234 5.148734 30 C 4.216526 4.376396 3.844213 4.428900 4.684563 31 C 3.564866 3.100258 2.556408 3.124071 3.643012 32 H 3.126501 4.455913 5.187260 6.621544 7.578305 33 H 1.082256 2.864437 3.540773 4.815340 5.839930 34 H 4.331985 2.622691 1.926410 2.517502 3.092294 35 H 4.876264 2.757225 2.165210 1.094394 2.151897 36 H 8.093573 5.676685 5.861222 4.943351 5.697995 37 H 8.798765 6.636637 6.890355 6.321073 7.016730 38 H 10.275747 8.405162 8.624504 8.284267 8.840261 39 H 8.561026 7.184952 6.923667 7.070203 7.244549 40 H 6.716216 4.994838 4.574012 4.598681 4.833605 41 H 3.904701 3.806832 2.728047 3.876155 3.829185 42 H 5.343648 6.103646 5.430960 6.189232 6.120326 43 H 4.869482 5.057114 4.692107 5.102142 5.401802 44 H 2.749163 1.092757 2.188350 2.799026 4.218405 45 H 3.320123 1.092519 2.177745 2.753778 4.173785 46 H 6.010661 4.195428 2.769451 2.163687 1.092447 47 H 6.793729 4.709016 3.505156 2.172782 1.092492 48 H 5.792585 4.232007 2.806818 2.170713 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430959 0.000000 18 C 2.227288 1.375114 0.000000 19 C 7.736828 6.607246 5.695339 0.000000 20 C 3.590668 2.532436 1.463768 4.231629 0.000000 21 C 4.723351 3.010470 2.498714 3.715324 1.403783 22 C 5.978072 4.391495 3.769321 2.451385 2.425859 23 C 6.328122 5.207850 4.270713 1.424633 2.806998 24 C 5.537711 4.950764 3.760960 2.452238 2.425505 25 C 4.153715 3.775376 2.485118 3.717609 1.403003 26 C 3.859487 6.228625 5.765102 10.348401 6.787974 27 C 4.889282 7.253728 6.596496 10.633544 7.434712 28 C 6.143467 8.541639 7.948654 11.981291 8.816811 29 C 6.581359 8.973863 8.572561 13.002697 9.588786 30 C 5.860186 8.173946 7.957146 12.780240 9.104281 31 C 4.510036 6.805584 6.594472 11.518873 7.762901 32 H 6.800101 8.015322 7.149543 9.093279 7.282639 33 H 5.683390 7.562858 7.199493 11.353028 8.090182 34 H 2.506648 4.267594 3.257250 7.161937 3.861660 35 H 2.112772 4.241947 4.322665 9.800975 5.692264 36 H 3.490242 1.080455 2.217601 6.599785 2.936030 37 H 4.832839 2.703948 2.724587 4.581597 2.162632 38 H 6.868756 5.049501 4.644184 2.671686 3.409802 39 H 6.179100 5.895669 4.631815 2.673736 3.409165 40 H 3.769801 4.054691 2.686183 4.592880 2.151145 41 H 4.922148 7.180443 6.343869 9.899650 6.998586 42 H 7.647658 10.041724 9.651739 14.030056 10.663374 43 H 6.496764 8.714843 8.642978 13.654480 9.862998 44 H 3.315658 5.011607 4.915258 9.819105 6.043857 45 H 2.551217 3.880333 3.486802 8.060133 4.418887 46 H 2.769628 4.827148 4.200411 8.578595 5.089904 47 H 2.704465 4.521803 4.408236 9.425167 5.580482 48 H 3.436562 5.721390 5.407469 10.243813 6.525413 21 22 23 24 25 21 C 0.000000 22 C 1.383467 0.000000 23 C 2.413292 1.404093 0.000000 24 C 2.786726 2.425492 1.402708 0.000000 25 C 2.413385 2.788145 2.414219 1.385036 0.000000 26 C 8.087776 9.136348 9.084913 7.951556 6.727277 27 C 8.792348 9.712415 9.465608 8.220224 7.118277 28 C 10.174328 11.098479 10.833953 9.571158 8.490751 29 C 10.906579 11.929270 11.793466 10.588710 9.428758 30 C 10.355702 11.474510 11.499364 10.389842 9.144739 31 C 8.992804 10.132050 10.212241 9.150929 7.875992 32 H 8.193744 8.657617 8.287536 7.381555 6.840024 33 H 9.184803 10.159592 10.174210 9.198520 8.114569 34 H 5.222720 6.104859 5.919163 4.759520 3.567829 35 H 6.803937 8.073835 8.403800 7.536821 6.159237 36 H 2.896345 4.224282 5.272791 5.298896 4.308548 37 H 1.085831 2.132279 3.391921 3.872453 3.402398 38 H 2.147178 1.084830 2.157679 3.407413 3.872952 39 H 3.871598 3.407723 2.156525 1.084887 2.147931 40 H 3.395327 3.872676 3.397995 2.143282 1.084556 41 H 8.375606 9.182075 8.802403 7.502835 6.501169 42 H 11.986327 13.000030 12.838716 11.615396 10.475739 43 H 11.064518 12.234992 12.345463 11.285198 10.008794 44 H 7.059584 8.216082 8.499611 7.679238 6.429641 45 H 5.437092 6.519208 6.757205 5.969118 4.766983 46 H 6.427685 7.416474 7.316657 6.176803 4.953049 47 H 6.746395 7.903115 8.087667 7.149156 5.848118 48 H 7.819273 8.923551 8.940748 7.838209 6.558929 26 27 28 29 30 26 C 0.000000 27 C 1.395724 0.000000 28 C 2.408986 1.386769 0.000000 29 C 2.827930 2.431220 1.386860 0.000000 30 C 2.445939 2.789020 2.383546 1.390888 0.000000 31 C 1.396186 2.381013 2.722912 2.394950 1.385372 32 H 5.540983 5.469519 6.244488 7.012032 7.068261 33 H 3.049884 3.539445 3.906498 3.881567 3.428981 34 H 3.192942 3.607595 4.993865 5.877191 5.634797 35 H 2.744561 4.028045 4.983602 5.036898 4.080681 36 H 7.275781 8.325583 9.606759 10.003864 9.155792 37 H 8.401510 9.242688 10.607023 11.224189 10.551020 38 H 10.127984 10.748912 12.135676 12.935418 12.434105 39 H 8.165593 8.251521 9.554702 10.667510 10.609206 40 H 5.878337 6.153442 7.509856 8.502148 8.311739 41 H 2.148065 1.082542 2.148341 3.406421 3.871434 42 H 3.911454 3.406461 2.147764 1.083758 2.164658 43 H 3.412626 3.872561 3.381560 2.164776 1.084101 44 H 2.754768 3.998221 4.932894 4.988018 4.056540 45 H 3.456942 4.466885 5.688065 6.117848 5.426597 46 H 3.343125 3.696268 4.803559 5.516722 5.286540 47 H 4.009838 4.740913 5.672622 6.004369 5.444972 48 H 2.665353 3.190292 3.957249 4.293235 3.912531 31 32 33 34 35 31 C 0.000000 32 H 6.379690 0.000000 33 H 2.975061 4.159580 0.000000 34 H 4.432857 4.950787 4.909056 0.000000 35 H 2.806452 7.121498 4.720048 3.519770 0.000000 36 H 7.791332 8.821669 8.472909 5.307565 5.182495 37 H 9.170064 8.729449 9.407483 5.775086 6.821659 38 H 11.077685 9.490152 11.043890 7.143569 8.947386 39 H 9.442990 7.336114 9.434532 5.011287 8.073654 40 H 7.097572 6.330755 7.449559 2.714835 5.609588 41 H 3.369715 5.127221 4.123189 3.168126 4.516175 42 H 3.389300 7.768239 4.641469 6.930787 6.044921 43 H 2.135968 7.860412 3.942007 6.555693 4.552104 44 H 2.818487 5.163092 2.714445 3.610462 2.565047 45 H 4.108757 4.602484 3.810018 2.499995 3.085144 46 H 4.284525 7.340011 6.180429 2.655845 3.059797 47 H 4.446871 8.558264 6.764147 3.920455 2.517479 48 H 3.106271 7.788564 5.646287 3.742191 2.476068 36 37 38 39 40 36 H 0.000000 37 H 2.230060 0.000000 38 H 4.671694 2.458051 0.000000 39 H 6.322102 4.957301 4.302059 0.000000 40 H 4.793956 4.298850 4.957493 2.474319 0.000000 41 H 8.256670 8.936898 10.240971 7.429147 5.486528 42 H 11.067114 12.307186 14.010613 11.655790 9.531398 43 H 9.643574 11.174628 13.161544 11.559250 9.222004 44 H 5.885097 7.108891 9.050945 8.173639 5.943385 45 H 4.777715 5.606149 7.376700 6.500275 4.382711 46 H 5.847757 6.849360 8.432563 6.418831 4.102668 47 H 5.423924 6.908631 8.816512 7.587833 5.227903 48 H 6.724724 8.088285 9.906495 8.115039 5.737015 41 42 43 44 45 41 H 0.000000 42 H 4.290294 0.000000 43 H 4.955051 2.524357 0.000000 44 H 4.481513 5.985712 4.532241 0.000000 45 H 4.535802 7.173460 6.081093 1.773563 0.000000 46 H 3.527420 6.481453 6.123867 4.746727 4.370574 47 H 4.905568 6.927278 6.030630 4.905379 4.840864 48 H 3.534225 5.198669 4.621749 4.429923 4.739457 46 47 48 46 H 0.000000 47 H 1.773954 0.000000 48 H 1.771230 1.770606 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371008 0.0717859 0.0647529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5003844042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.006266 0.001090 -0.000209 Rot= 1.000000 -0.000013 -0.000059 0.000151 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2963 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2201 1151. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030658 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032499 -0.000001918 0.000051458 2 9 0.000014544 -0.000040950 -0.000027051 3 9 0.000039415 -0.000012147 -0.000015041 4 8 -0.000011797 -0.000081664 0.000123664 5 7 0.000089486 0.000088582 -0.000041107 6 7 -0.000010881 -0.000036692 0.000010812 7 7 0.000029877 0.000038800 -0.000029419 8 7 0.000107604 -0.000007919 -0.000060474 9 7 0.000142995 -0.000073102 -0.000057062 10 6 -0.000018959 -0.000015685 0.000040898 11 6 -0.000024821 -0.000002823 -0.000049625 12 6 -0.000092555 0.000021070 0.000070537 13 6 0.000041754 0.000007724 -0.000026154 14 6 -0.000131400 -0.000055997 -0.000033480 15 6 0.000042171 0.000023261 -0.000021026 16 6 0.000059361 0.000036671 0.000010653 17 6 -0.000023441 0.000031276 0.000012872 18 6 -0.000027892 0.000024180 -0.000056810 19 6 -0.000299700 0.000148916 0.000131863 20 6 -0.000029601 0.000005237 -0.000011443 21 6 -0.000041949 0.000012877 0.000065484 22 6 -0.000033223 -0.000018832 0.000125374 23 6 0.000129540 -0.000048290 -0.000133162 24 6 0.000055104 -0.000011100 -0.000057827 25 6 0.000081346 -0.000016755 -0.000037159 26 6 -0.000023971 0.000051680 0.000019096 27 6 -0.000012434 0.000018561 -0.000033241 28 6 0.000005035 -0.000005068 0.000011372 29 6 -0.000060709 0.000024927 0.000031162 30 6 0.000000990 0.000018978 -0.000038724 31 6 -0.000004036 -0.000033129 0.000013594 32 1 -0.000018040 -0.000004821 -0.000002318 33 1 -0.000001865 -0.000011143 0.000039363 34 1 0.000001498 0.000000701 -0.000018378 35 1 0.000003232 -0.000028500 0.000003332 36 1 -0.000009018 -0.000001563 -0.000008644 37 1 0.000034354 -0.000024619 0.000003921 38 1 -0.000018521 0.000006633 -0.000013374 39 1 -0.000006762 0.000005566 -0.000022955 40 1 0.000006099 -0.000003223 0.000005467 41 1 0.000005711 -0.000012604 -0.000015003 42 1 -0.000004044 0.000005336 -0.000006425 43 1 0.000015174 -0.000002675 -0.000001017 44 1 0.000045649 -0.000058794 0.000067607 45 1 -0.000019350 0.000016946 -0.000022002 46 1 -0.000004850 -0.000016358 0.000002626 47 1 0.000018527 0.000032455 -0.000001135 48 1 -0.000007146 0.000005994 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299700 RMS 0.000052304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312153 RMS 0.000037283 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= -2.62D-07 DEPred=-1.36D-06 R= 1.92D-01 Trust test= 1.92D-01 RLast= 1.44D-02 DXMaxT set to 3.89D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00251 0.00391 0.00752 0.00929 Eigenvalues --- 0.01090 0.01201 0.01279 0.01552 0.01586 Eigenvalues --- 0.01671 0.01759 0.01804 0.01892 0.02042 Eigenvalues --- 0.02049 0.02055 0.02124 0.02133 0.02156 Eigenvalues --- 0.02173 0.02174 0.02193 0.02195 0.02209 Eigenvalues --- 0.02217 0.02226 0.02230 0.02237 0.02245 Eigenvalues --- 0.02257 0.02259 0.02317 0.02424 0.02472 Eigenvalues --- 0.02521 0.03209 0.04365 0.04533 0.04976 Eigenvalues --- 0.05336 0.05428 0.05584 0.05652 0.05880 Eigenvalues --- 0.06853 0.07547 0.07952 0.09532 0.12663 Eigenvalues --- 0.15653 0.15944 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16028 0.16075 0.16278 0.17829 Eigenvalues --- 0.18667 0.19318 0.21065 0.22006 0.22053 Eigenvalues --- 0.22362 0.22939 0.23331 0.23456 0.23668 Eigenvalues --- 0.24036 0.24498 0.24791 0.24869 0.24985 Eigenvalues --- 0.24999 0.25005 0.25270 0.25498 0.26073 Eigenvalues --- 0.26544 0.28239 0.29405 0.29571 0.30089 Eigenvalues --- 0.30997 0.32540 0.33598 0.34423 0.34459 Eigenvalues --- 0.34510 0.34586 0.34798 0.34909 0.35296 Eigenvalues --- 0.35372 0.35398 0.35444 0.35495 0.35532 Eigenvalues --- 0.35680 0.35760 0.35935 0.36079 0.36623 Eigenvalues --- 0.38882 0.39364 0.41456 0.42068 0.42268 Eigenvalues --- 0.42895 0.43068 0.44100 0.45189 0.46273 Eigenvalues --- 0.46523 0.46667 0.46752 0.46936 0.47245 Eigenvalues --- 0.47806 0.48091 0.48803 0.49546 0.51292 Eigenvalues --- 0.52121 0.53069 0.53610 0.55153 0.58291 Eigenvalues --- 0.63060 0.63540 1.22623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.30581033D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.57221 -0.15042 -0.16855 0.00230 RFO-DIIS coefs: 0.00610 0.00163 -0.02123 Iteration 1 RMS(Cart)= 0.00143466 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29706 0.00004 -0.00015 0.00017 0.00002 3.29709 R2 3.23745 -0.00004 0.00006 -0.00012 -0.00006 3.23739 R3 2.57081 -0.00004 0.00006 -0.00007 -0.00001 2.57079 R4 2.54264 0.00004 -0.00005 0.00005 0.00001 2.54265 R5 2.66003 0.00005 -0.00004 0.00005 0.00001 2.66004 R6 1.83901 -0.00002 0.00002 -0.00005 -0.00002 1.83899 R7 2.56802 -0.00002 -0.00001 -0.00002 -0.00003 2.56799 R8 2.55201 -0.00000 0.00000 0.00001 0.00002 2.55202 R9 2.73124 0.00008 -0.00015 0.00025 0.00010 2.73134 R10 2.50555 -0.00001 0.00002 -0.00002 -0.00000 2.50555 R11 2.56837 0.00005 -0.00004 0.00008 0.00003 2.56841 R12 2.49791 0.00003 -0.00002 0.00005 0.00003 2.49793 R13 2.46841 -0.00000 0.00001 0.00002 0.00002 2.46844 R14 2.60567 0.00000 -0.00003 0.00005 0.00002 2.60569 R15 2.20874 0.00009 -0.00003 0.00006 0.00003 2.20877 R16 2.04335 -0.00002 0.00003 -0.00004 -0.00002 2.04334 R17 2.04517 -0.00003 0.00005 -0.00009 -0.00004 2.04513 R18 2.92891 0.00007 -0.00018 0.00035 0.00017 2.92909 R19 2.06501 -0.00008 0.00007 -0.00016 -0.00010 2.06491 R20 2.06456 -0.00003 0.00007 -0.00011 -0.00004 2.06452 R21 2.95335 -0.00003 -0.00008 0.00013 0.00004 2.95339 R22 2.87264 0.00006 -0.00002 0.00014 0.00011 2.87276 R23 2.88895 -0.00003 0.00001 -0.00004 -0.00003 2.88892 R24 2.83483 -0.00007 -0.00004 0.00000 -0.00004 2.83479 R25 2.06810 -0.00002 0.00009 -0.00015 -0.00006 2.06804 R26 2.06443 0.00000 -0.00000 0.00001 0.00001 2.06443 R27 2.06451 -0.00003 0.00004 -0.00010 -0.00006 2.06445 R28 2.06568 0.00000 -0.00001 0.00003 0.00002 2.06570 R29 2.59859 0.00004 0.00000 0.00003 0.00003 2.59862 R30 2.04176 -0.00000 -0.00000 0.00001 0.00000 2.04177 R31 2.76612 0.00001 -0.00001 0.00001 0.00001 2.76613 R32 2.69217 -0.00009 0.00010 -0.00022 -0.00012 2.69205 R33 2.65277 0.00008 -0.00007 0.00017 0.00010 2.65286 R34 2.65129 0.00009 -0.00011 0.00024 0.00013 2.65142 R35 2.61437 -0.00002 0.00002 -0.00007 -0.00005 2.61432 R36 2.05192 -0.00003 0.00004 -0.00009 -0.00005 2.05188 R37 2.65335 0.00006 -0.00008 0.00017 0.00009 2.65344 R38 2.05003 -0.00001 0.00001 -0.00001 -0.00000 2.05003 R39 2.65073 0.00007 -0.00006 0.00013 0.00007 2.65080 R40 2.61734 -0.00002 0.00003 -0.00008 -0.00005 2.61729 R41 2.05014 -0.00000 -0.00000 0.00001 0.00001 2.05015 R42 2.04951 -0.00001 0.00001 -0.00001 -0.00001 2.04951 R43 2.63754 0.00004 -0.00002 0.00005 0.00003 2.63757 R44 2.63841 -0.00002 0.00000 -0.00000 -0.00000 2.63841 R45 2.62061 0.00001 -0.00000 0.00002 0.00002 2.62063 R46 2.04571 0.00001 -0.00003 0.00004 0.00001 2.04572 R47 2.62079 0.00003 -0.00003 0.00007 0.00004 2.62082 R48 2.62840 -0.00004 0.00004 -0.00009 -0.00005 2.62835 R49 2.04801 0.00001 -0.00001 0.00002 0.00001 2.04802 R50 2.61797 0.00002 -0.00003 0.00003 0.00001 2.61798 R51 2.04865 -0.00001 0.00002 -0.00004 -0.00002 2.04864 A1 1.55917 -0.00002 -0.00001 0.00003 0.00002 1.55918 A2 1.86048 0.00000 0.00017 -0.00023 -0.00006 1.86042 A3 1.91410 0.00003 -0.00005 0.00006 0.00001 1.91411 A4 2.10369 -0.00006 0.00029 -0.00026 0.00002 2.10371 A5 2.26199 0.00003 -0.00019 0.00019 -0.00000 2.26199 A6 1.77525 -0.00002 0.00008 -0.00004 0.00004 1.77529 A7 1.77938 -0.00003 0.00007 -0.00004 0.00003 1.77941 A8 1.95594 -0.00008 0.00006 -0.00019 -0.00013 1.95581 A9 2.02338 0.00002 -0.00010 0.00005 -0.00005 2.02333 A10 2.11392 -0.00002 0.00006 -0.00006 -0.00000 2.11392 A11 2.14586 -0.00000 0.00004 0.00002 0.00005 2.14591 A12 1.93260 -0.00001 -0.00000 -0.00003 -0.00003 1.93257 A13 2.14088 -0.00002 0.00003 -0.00009 -0.00006 2.14082 A14 2.20965 0.00003 -0.00002 0.00012 0.00009 2.20974 A15 1.95780 -0.00004 -0.00008 0.00013 0.00005 1.95784 A16 1.90203 0.00002 -0.00022 0.00031 0.00009 1.90212 A17 1.86120 0.00002 0.00015 -0.00009 0.00006 1.86125 A18 1.93056 0.00003 -0.00008 0.00016 0.00008 1.93064 A19 1.91624 0.00000 0.00008 -0.00015 -0.00007 1.91616 A20 1.89376 -0.00003 0.00018 -0.00039 -0.00021 1.89355 A21 1.91627 -0.00002 -0.00007 0.00002 -0.00005 1.91622 A22 1.92812 -0.00003 0.00015 -0.00033 -0.00018 1.92794 A23 1.86343 0.00006 0.00004 0.00013 0.00018 1.86361 A24 1.91214 0.00001 -0.00001 -0.00003 -0.00004 1.91210 A25 1.91175 0.00002 0.00002 0.00013 0.00015 1.91190 A26 1.93161 -0.00002 -0.00013 0.00008 -0.00005 1.93157 A27 1.93661 0.00001 0.00004 -0.00011 -0.00007 1.93654 A28 1.93212 -0.00016 0.00015 -0.00059 -0.00044 1.93167 A29 1.88216 0.00006 -0.00016 0.00030 0.00014 1.88230 A30 1.92186 0.00011 -0.00022 0.00048 0.00026 1.92212 A31 1.90444 -0.00004 0.00009 -0.00005 0.00003 1.90448 A32 1.88530 0.00002 0.00010 -0.00002 0.00008 1.88538 A33 1.92259 0.00002 -0.00008 0.00012 0.00004 1.92263 A34 1.93515 -0.00003 0.00009 -0.00019 -0.00010 1.93505 A35 1.93163 -0.00001 0.00002 0.00002 0.00004 1.93166 A36 1.89480 0.00000 -0.00002 0.00001 -0.00000 1.89480 A37 1.88975 0.00000 -0.00006 0.00011 0.00005 1.88980 A38 1.88872 0.00001 0.00005 -0.00007 -0.00002 1.88871 A39 1.98612 0.00006 0.00001 0.00005 0.00006 1.98618 A40 2.13300 0.00003 0.00018 -0.00003 0.00016 2.13315 A41 2.16402 -0.00009 -0.00019 -0.00001 -0.00020 2.16382 A42 1.93255 -0.00000 0.00003 -0.00009 -0.00006 1.93249 A43 2.10360 -0.00001 -0.00003 0.00000 -0.00003 2.10357 A44 2.24690 0.00001 -0.00000 0.00010 0.00009 2.24699 A45 1.99096 0.00005 -0.00009 0.00020 0.00012 1.99108 A46 2.08893 -0.00002 0.00002 -0.00009 -0.00007 2.08887 A47 2.20325 -0.00002 0.00007 -0.00012 -0.00005 2.20319 A48 2.11575 -0.00001 0.00005 -0.00007 -0.00003 2.11572 A49 2.09752 -0.00002 0.00002 -0.00007 -0.00005 2.09747 A50 2.06991 0.00003 -0.00007 0.00014 0.00007 2.06998 A51 2.11176 -0.00000 0.00004 -0.00007 -0.00003 2.11173 A52 2.09556 0.00002 -0.00005 0.00015 0.00010 2.09566 A53 2.07581 -0.00002 0.00000 -0.00007 -0.00007 2.07574 A54 2.09321 -0.00004 0.00007 -0.00016 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3.13909 -0.00001 0.00036 -0.00052 -0.00016 3.13893 D26 -0.00395 -0.00000 -0.00050 0.00089 0.00039 -0.00357 D27 -3.13574 -0.00002 -0.00012 -0.00049 -0.00061 -3.13635 D28 0.00783 -0.00000 -0.00007 -0.00003 -0.00009 0.00773 D29 3.13992 -0.00000 0.00018 -0.00036 -0.00018 3.13975 D30 0.95560 0.00004 0.00091 0.00010 0.00101 0.95661 D31 3.07600 -0.00001 0.00104 -0.00031 0.00073 3.07673 D32 -1.08534 -0.00002 0.00089 -0.00015 0.00074 -1.08460 D33 3.08323 0.00005 0.00051 0.00071 0.00122 3.08444 D34 -1.07956 0.00000 0.00064 0.00029 0.00093 -1.07863 D35 1.04229 -0.00001 0.00049 0.00046 0.00094 1.04323 D36 -1.11048 0.00004 0.00073 0.00023 0.00096 -1.10952 D37 1.00992 -0.00001 0.00086 -0.00018 0.00068 1.01060 D38 3.13177 -0.00002 0.00071 -0.00002 0.00069 3.13246 D39 -1.01387 -0.00005 0.00015 -0.00016 -0.00000 -1.01388 D40 1.12551 -0.00000 0.00000 -0.00003 -0.00003 1.12548 D41 -3.09869 -0.00004 0.00012 -0.00021 -0.00009 -3.09879 D42 -3.12712 0.00000 0.00015 0.00005 0.00020 -3.12692 D43 -0.98774 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0.00000 -0.00050 0.00072 0.00021 -1.10069 D62 0.99523 -0.00001 -0.00037 0.00052 0.00015 0.99538 D63 2.31569 -0.00001 -0.00097 -0.00087 -0.00184 2.31385 D64 -0.83651 0.00001 -0.00139 0.00062 -0.00077 -0.83727 D65 -1.81955 -0.00003 -0.00096 -0.00109 -0.00205 -1.82160 D66 1.31144 -0.00001 -0.00139 0.00041 -0.00098 1.31046 D67 0.25863 -0.00000 -0.00093 -0.00089 -0.00181 0.25682 D68 -2.89357 0.00002 -0.00135 0.00061 -0.00074 -2.89431 D69 -0.00809 0.00001 0.00060 -0.00085 -0.00024 -0.00833 D70 -3.13945 0.00000 0.00033 -0.00049 -0.00015 -3.13961 D71 3.11565 -0.00000 0.00024 -0.00035 -0.00011 3.11555 D72 -0.01571 -0.00000 -0.00003 0.00001 -0.00002 -0.01573 D73 3.00552 0.00000 0.00047 0.00027 0.00073 3.00626 D74 -0.13871 0.00000 0.00048 0.00026 0.00074 -0.13797 D75 -0.14682 0.00001 0.00075 -0.00011 0.00064 -0.14618 D76 2.99213 0.00001 0.00077 -0.00012 0.00065 2.99278 D77 3.13366 0.00000 0.00002 0.00001 0.00003 3.13370 D78 -0.01958 0.00000 -0.00001 0.00015 0.00014 -0.01944 D79 -0.00533 -0.00000 0.00000 0.00002 0.00003 -0.00530 D80 3.12461 0.00000 -0.00002 0.00016 0.00013 3.12474 D81 -3.13503 -0.00000 -0.00002 -0.00001 -0.00003 -3.13506 D82 0.00024 -0.00000 0.00001 -0.00006 -0.00005 0.00019 D83 0.00399 0.00000 -0.00000 -0.00002 -0.00002 0.00397 D84 3.13927 0.00000 0.00002 -0.00007 -0.00004 3.13922 D85 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00271 D86 3.13903 0.00000 -0.00001 0.00006 0.00005 3.13908 D87 -3.12735 -0.00000 0.00003 -0.00014 -0.00011 -3.12746 D88 0.00897 -0.00000 0.00002 -0.00007 -0.00006 0.00891 D89 3.14158 -0.00000 -0.00001 0.00000 -0.00000 3.14158 D90 0.00130 -0.00000 -0.00001 -0.00002 -0.00002 0.00128 D91 0.00522 -0.00000 0.00000 -0.00006 -0.00005 0.00517 D92 -3.13505 -0.00000 0.00000 -0.00008 -0.00007 -3.13513 D93 3.14029 0.00000 0.00001 -0.00000 0.00001 3.14030 D94 0.00033 0.00000 -0.00003 0.00004 0.00002 0.00035 D95 -0.00262 0.00000 0.00001 0.00002 0.00002 -0.00259 D96 3.14061 0.00000 -0.00003 0.00006 0.00004 3.14065 D97 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D98 -3.13529 -0.00000 -0.00003 0.00005 0.00002 -3.13527 D99 3.13988 -0.00000 0.00003 -0.00004 -0.00001 3.13986 D100 0.00465 -0.00000 0.00001 -0.00000 0.00001 0.00466 D101 -3.10491 0.00000 -0.00026 0.00021 -0.00005 -3.10496 D102 0.02617 0.00000 -0.00033 0.00029 -0.00004 0.02613 D103 -0.00029 0.00002 -0.00005 0.00037 0.00032 0.00004 D104 3.13079 0.00002 -0.00012 0.00045 0.00033 3.13112 D105 -0.02232 -0.00001 -0.00021 0.00031 0.00010 -0.02222 D106 3.10395 0.00000 0.00037 -0.00037 -0.00000 3.10395 D107 -3.12619 -0.00003 -0.00042 0.00015 -0.00028 -3.12646 D108 0.00008 -0.00002 0.00016 -0.00054 -0.00038 -0.00030 D109 3.14066 -0.00000 0.00000 -0.00011 -0.00010 3.14055 D110 0.00061 -0.00001 -0.00006 -0.00001 -0.00007 0.00054 D111 0.00966 -0.00000 0.00007 -0.00018 -0.00011 0.00955 D112 -3.13039 -0.00000 0.00001 -0.00008 -0.00008 -3.13046 D113 -3.14073 -0.00001 0.00001 -0.00012 -0.00012 -3.14085 D114 -0.00076 0.00000 0.00003 -0.00001 0.00002 -0.00074 D115 -0.00069 -0.00001 0.00007 -0.00022 -0.00015 -0.00084 D116 3.13928 0.00000 0.00009 -0.00011 -0.00001 3.13927 D117 0.00046 0.00001 0.00003 0.00007 0.00010 0.00056 D118 3.13976 0.00001 0.00014 -0.00002 0.00012 3.13988 D119 -3.13949 -0.00000 0.00000 -0.00004 -0.00004 -3.13953 D120 -0.00019 0.00000 0.00011 -0.00013 -0.00002 -0.00021 D121 3.12633 0.00002 0.00043 -0.00035 0.00007 3.12641 D122 -0.00017 0.00001 -0.00015 0.00032 0.00017 -0.00000 D123 -0.01302 0.00002 0.00032 -0.00027 0.00005 -0.01297 D124 -3.13952 0.00000 -0.00025 0.00040 0.00015 -3.13937 Item Value Threshold Converged? Maximum Force 0.000312 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.008203 0.000006 NO RMS Displacement 0.001435 0.000004 NO Predicted change in Energy=-1.085995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939990 8.027118 6.702178 2 9 0 -2.023660 10.803002 2.880423 3 9 0 2.342713 9.518803 -0.078282 4 8 0 1.114131 8.395100 4.411370 5 7 0 1.139746 11.172971 5.044881 6 7 0 2.200358 10.901783 5.850009 7 7 0 2.707991 12.562821 4.378828 8 7 0 -0.473144 7.346373 6.499615 9 7 0 3.685334 4.172348 12.061281 10 6 0 3.103148 11.765418 5.406088 11 6 0 1.467383 12.153901 4.176430 12 6 0 -0.067376 10.382539 5.129408 13 6 0 -0.038518 9.165984 4.169367 14 6 0 -1.325711 8.304457 4.377823 15 6 0 -1.320286 7.082312 3.459446 16 6 0 -1.448755 7.873829 5.809514 17 6 0 -2.170831 7.334272 8.067187 18 6 0 -0.857894 7.036537 7.786957 19 6 0 2.912892 4.662874 11.334036 20 6 0 0.107813 6.433249 8.706783 21 6 0 -0.196068 6.252650 10.065381 22 6 0 0.716729 5.673461 10.928658 23 6 0 1.969790 5.259747 10.448767 24 6 0 2.286282 5.439533 9.094070 25 6 0 1.363994 6.019133 8.238677 26 6 0 0.053688 9.654052 2.732605 27 6 0 1.166353 9.344431 1.948895 28 6 0 1.258302 9.832219 0.653994 29 6 0 0.276026 10.631214 0.088154 30 6 0 -0.838471 10.947254 0.857905 31 6 0 -0.928162 10.458511 2.151100 32 1 0 4.086978 11.823561 5.850928 33 1 0 0.775328 12.533689 3.436126 34 1 0 0.999309 7.991578 5.289440 35 1 0 -2.190694 8.930046 4.136849 36 1 0 -2.720398 7.171756 8.983131 37 1 0 -1.155100 6.578720 10.456422 38 1 0 0.472879 5.540561 11.977337 39 1 0 3.254381 5.121198 8.721991 40 1 0 1.607473 6.152310 7.190233 41 1 0 1.957748 8.731602 2.361259 42 1 0 0.385395 10.994881 -0.926897 43 1 0 -1.637401 11.568861 0.469871 44 1 0 -0.926842 11.022117 4.914329 45 1 0 -0.143002 10.036424 6.162869 46 1 0 -0.431658 6.474949 3.646259 47 1 0 -2.205467 6.464712 3.628249 48 1 0 -1.312094 7.388148 2.410014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811549 0.000000 3 F 8.723915 5.428472 0.000000 4 O 4.671093 4.241170 4.788433 0.000000 5 N 5.411771 3.850830 5.516357 2.849308 0.000000 6 N 5.950888 5.164351 6.089132 3.087560 1.358923 7 N 7.607249 5.265994 5.409741 4.462213 2.198795 8 N 2.567056 5.239364 7.477782 2.824896 4.400059 9 N 9.352762 12.682520 13.332524 9.108450 10.233211 10 C 7.223174 5.795635 5.975271 4.037907 2.082405 11 C 6.544820 3.961306 5.080602 3.782666 1.350472 12 C 4.034045 3.010278 5.802982 2.421043 1.445362 13 C 4.016302 2.877845 4.882342 1.407632 2.486530 14 C 2.843490 2.995341 5.898207 2.441756 3.840810 15 C 3.745852 3.830605 5.645314 2.925057 5.029797 16 C 1.744743 4.182122 7.193560 2.965622 4.262551 17 C 1.713153 6.241496 9.565193 5.028055 5.901684 18 C 2.548160 6.294390 8.846893 4.138740 5.349733 19 C 8.187092 11.555704 12.415561 8.067736 9.223822 20 C 3.980950 7.588438 9.575635 4.828261 6.077777 21 C 4.689241 8.698817 10.954773 6.186643 7.155374 22 C 6.064192 9.929552 11.772136 7.073916 8.064886 23 C 6.767659 10.195840 11.362103 6.856585 8.053395 24 C 6.303227 9.271020 10.038709 5.660123 7.112158 25 C 4.991704 7.941819 9.076199 4.511755 6.067344 26 C 5.231302 2.378510 3.627535 2.351117 2.972080 27 C 6.418026 3.629236 2.350249 2.639648 3.595747 28 C 7.580539 4.082974 1.345512 4.025415 4.592555 29 C 7.801883 3.621441 2.352946 4.938909 5.060500 30 C 6.862878 2.348629 3.610657 4.790956 4.636277 31 C 5.538179 1.360404 4.068393 3.679326 3.627763 32 H 8.032178 6.870614 6.596204 4.760723 3.123964 33 H 6.691775 3.337427 4.888486 4.265419 2.138328 34 H 4.185112 4.779729 5.740174 0.973151 3.193868 35 H 2.820928 2.261519 6.218178 3.359077 4.116682 36 H 2.445938 7.135435 10.642035 6.091074 6.813241 37 H 4.402050 8.717495 11.482977 6.707556 7.460445 38 H 6.757067 10.801844 12.832016 8.111933 8.956992 39 H 7.134020 9.708992 9.880024 5.820701 7.390316 40 H 4.942926 7.306745 8.043952 3.604937 5.479812 41 H 6.582379 4.517946 2.592150 2.242293 3.719037 42 H 8.835643 4.509551 2.594234 5.982225 6.021868 43 H 7.285762 2.558612 4.510489 5.760130 5.366562 44 H 4.027305 2.321162 6.154356 3.364484 2.076195 45 H 3.485872 3.859918 6.737853 2.709626 2.046236 46 H 4.247305 4.674721 5.552871 2.581055 5.147511 47 H 3.525575 4.406025 6.614513 3.919108 5.946848 48 H 4.634759 3.519778 4.908047 3.302416 5.222924 6 7 8 9 10 6 N 0.000000 7 N 2.276206 0.000000 8 N 4.495613 6.467510 0.000000 9 N 9.277410 11.418201 7.635410 0.000000 10 C 1.325881 1.359141 5.789095 10.113616 0.000000 11 C 2.214930 1.321850 5.681123 11.436579 2.082956 12 C 2.435467 3.608277 3.355654 10.034946 3.470033 13 C 3.293952 4.373292 2.988300 10.054142 4.261057 14 C 4.620238 5.865528 2.479274 10.060836 5.714051 15 C 5.718223 6.863545 3.167019 10.368977 6.729611 16 C 4.741958 6.427444 1.306241 8.896314 6.002253 17 C 6.062204 8.046405 2.310751 7.761778 7.384535 18 C 5.295735 7.407476 1.378870 6.863988 6.612164 19 C 8.337040 10.527396 6.483674 1.168831 9.253264 20 C 5.701552 7.941270 2.458230 5.400276 6.949723 21 C 6.717638 8.977121 3.740011 4.834930 7.936274 22 C 7.438359 9.712295 4.881685 3.514084 8.561876 23 C 7.282466 9.524915 5.090946 2.593401 8.308843 24 C 6.353541 8.552928 4.240479 3.516737 7.367856 25 C 5.499592 7.715220 2.856742 4.838546 6.638374 26 C 3.985377 4.268057 4.448966 11.413243 4.572154 27 C 4.325876 4.317320 5.233473 11.634262 4.643764 28 C 5.387950 4.840679 6.583967 12.963441 5.451891 29 C 6.080727 5.296739 7.242809 14.024839 6.128578 30 C 5.844455 5.252080 6.702888 13.852068 6.073856 31 C 4.864777 4.755260 5.366752 12.609991 5.343633 32 H 2.099764 2.148300 6.423450 9.862599 1.081288 33 H 3.243556 2.150516 6.152389 12.360155 3.144795 34 H 3.197819 4.964380 2.012195 8.225513 4.322224 35 H 5.109208 6.103501 3.322750 10.952626 6.138002 36 H 6.924117 8.929199 3.353877 7.713939 8.234722 37 H 7.153113 9.363231 4.087869 5.638794 8.398833 38 H 8.322922 10.585141 5.844771 3.492695 9.425946 39 H 6.540215 8.633618 4.876966 3.498127 7.427230 40 H 4.970433 7.085887 2.496338 5.653748 6.076775 41 H 4.115813 4.394506 4.995407 10.856417 4.448254 42 H 7.016353 6.000300 8.318761 15.037597 6.934451 43 H 6.642234 5.928771 7.452698 14.744514 6.846728 44 H 3.266398 3.984035 4.028656 10.921100 4.127365 45 H 2.517552 4.206381 2.731074 9.156135 3.754947 46 H 5.601864 6.888849 2.983747 9.646978 6.601585 47 H 6.635895 7.867170 3.467422 10.539093 7.709708 48 H 6.042890 6.842116 4.174975 11.334134 6.901545 11 12 13 14 15 11 C 0.000000 12 C 2.530094 0.000000 13 C 3.345958 1.550005 0.000000 14 C 4.760268 2.542973 1.562866 0.000000 15 C 5.831481 3.905131 2.547274 1.528752 0.000000 16 C 5.430454 2.943531 2.519626 1.500107 2.483107 17 C 7.183552 4.727262 4.805719 3.907288 4.692354 18 C 6.680586 4.345482 4.277018 3.667243 4.352385 19 C 10.461180 8.949523 8.962215 8.922768 9.261892 20 C 7.422828 5.331528 5.298810 4.929128 5.476795 21 C 8.501269 6.437109 6.578398 6.150961 6.752079 22 C 9.388938 7.511427 7.645660 7.348955 7.869143 23 C 9.334022 7.660850 7.663084 7.548970 7.937062 24 C 8.362805 6.759553 6.598775 6.595246 6.888762 25 C 7.358526 5.545780 5.331885 5.231005 5.583615 26 C 3.214407 2.507990 1.520197 2.535920 3.004987 27 C 3.598007 3.565869 2.532599 3.632027 3.685420 28 C 4.223918 4.699958 3.805714 4.783104 4.699113 29 C 4.522379 5.059052 4.347659 5.136207 5.148644 30 C 4.217295 4.377126 3.844298 4.428499 4.683795 31 C 3.565802 3.101136 2.556461 3.123505 3.642011 32 H 3.126555 4.455984 5.187493 6.622034 7.578729 33 H 1.082234 2.864402 3.541387 4.815347 5.840347 34 H 4.333914 2.622998 1.926364 2.516875 3.091304 35 H 4.876098 2.757424 2.165315 1.094361 2.151884 36 H 8.090961 5.674401 5.860183 4.943382 5.699070 37 H 8.797634 6.635455 6.889684 6.321127 7.017019 38 H 10.275186 8.404210 8.623782 8.284121 8.840074 39 H 8.562382 7.184875 6.923139 7.069808 7.243475 40 H 6.717270 4.994692 4.573527 4.598365 4.832747 41 H 3.904796 3.806490 2.728190 3.876866 3.830363 42 H 5.343966 6.103999 5.431066 6.189210 6.120258 43 H 4.870373 5.058026 4.692176 5.101526 5.400670 44 H 2.749135 1.092704 2.188451 2.798681 4.218239 45 H 3.320088 1.092500 2.177758 2.754070 4.173879 46 H 6.011484 4.195437 2.769454 2.163705 1.092452 47 H 6.793909 4.708957 3.505046 2.172669 1.092460 48 H 5.792937 4.232116 2.806781 2.170732 1.093119 16 17 18 19 20 16 C 0.000000 17 C 2.430968 0.000000 18 C 2.227208 1.375128 0.000000 19 C 7.736572 6.607035 5.695162 0.000000 20 C 3.590590 2.532418 1.463771 4.231449 0.000000 21 C 4.723330 3.010377 2.498741 3.715173 1.403834 22 C 5.978007 4.391390 3.769309 2.451276 2.425858 23 C 6.327918 5.207717 4.270598 1.424570 2.806880 24 C 5.537563 4.950796 3.760959 2.452200 2.425529 25 C 4.153587 3.775445 2.485146 3.717495 1.403070 26 C 3.859261 6.227972 5.764447 10.347537 6.787290 27 C 4.889360 7.253347 6.595978 10.632415 7.434012 28 C 6.143520 8.541319 7.948163 11.980112 8.816123 29 C 6.581186 8.973401 8.571993 13.001693 9.588116 30 C 5.859763 8.173284 7.956498 12.779495 9.103657 31 C 4.509500 6.804791 6.593764 11.518221 7.762277 32 H 6.800473 8.014093 7.149515 9.094965 7.283208 33 H 5.682764 7.560458 7.198321 11.353232 8.089547 34 H 2.505465 4.265878 3.255595 7.160950 3.860231 35 H 2.112789 4.241987 4.322618 9.800758 5.692225 36 H 3.490247 1.080457 2.217665 6.599637 2.936076 37 H 4.832938 2.703888 2.724696 4.581401 2.162718 38 H 6.868687 5.049344 4.644156 2.671673 3.409794 39 H 6.178914 5.895709 4.631805 2.673847 3.409193 40 H 3.769687 4.054832 2.686256 4.592782 2.151239 41 H 4.922449 7.180203 6.343445 9.898363 6.997883 42 H 7.647503 10.041310 9.651193 14.029007 10.662707 43 H 6.496202 8.714098 8.642300 13.653861 9.862403 44 H 3.314433 5.008815 4.913410 9.818155 6.042428 45 H 2.550817 3.878163 3.485406 8.059436 4.417836 46 H 2.769662 4.827812 4.200291 8.577386 5.089368 47 H 2.704837 4.523440 4.408831 9.424615 5.580659 48 H 3.436737 5.722232 5.407536 10.242841 6.525125 21 22 23 24 25 21 C 0.000000 22 C 1.383440 0.000000 23 C 2.413251 1.404142 0.000000 24 C 2.786874 2.425682 1.402746 0.000000 25 C 2.413539 2.788268 2.414157 1.385009 0.000000 26 C 8.087120 9.135645 9.084081 7.950779 6.726542 27 C 8.791624 9.711556 9.464565 8.219246 7.117445 28 C 10.173628 11.097625 10.832880 9.570126 8.489889 29 C 10.905951 11.928540 11.792532 10.587786 9.427937 30 C 10.355173 11.473953 11.498639 10.389104 9.144016 31 C 8.992278 10.131529 10.211589 9.150280 7.875319 32 H 8.193970 8.658271 8.288924 7.383515 6.841591 33 H 9.183794 10.158946 10.174188 9.199041 8.114829 34 H 5.221341 6.103629 5.918056 4.758618 3.566726 35 H 6.804004 8.073854 8.403632 7.536647 6.159076 36 H 2.896250 4.224193 5.272735 5.299033 4.308714 37 H 1.085807 2.132192 3.391856 3.872578 3.402553 38 H 2.147123 1.084829 2.157805 3.407619 3.873073 39 H 3.871754 3.407939 2.156647 1.084894 2.147892 40 H 3.395483 3.872795 3.397939 2.143229 1.084552 41 H 8.374821 9.181105 8.801234 7.501760 6.500314 42 H 11.985701 12.999288 12.837750 11.614433 10.474897 43 H 11.064057 12.234537 12.344842 11.284536 10.008107 44 H 7.057988 8.214719 8.498553 7.678519 6.428769 45 H 5.435933 6.518231 6.756438 5.968649 4.766408 46 H 6.427289 7.415828 7.315586 6.175592 4.952014 47 H 6.746801 7.903244 8.087285 7.148566 5.847704 48 H 7.819175 8.923203 8.939933 7.837220 6.558122 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.409038 1.386780 0.000000 29 C 2.827968 2.431224 1.386880 0.000000 30 C 2.445980 2.789018 2.383556 1.390863 0.000000 31 C 1.396184 2.380978 2.722902 2.394920 1.385377 32 H 5.540590 5.468272 6.242994 7.011036 7.068115 33 H 3.050904 3.540639 3.907872 3.882993 3.430503 34 H 3.193028 3.607958 4.994237 5.877432 5.634888 35 H 2.744692 4.028477 4.983951 5.036925 4.080332 36 H 7.275054 8.325132 9.606385 10.003351 9.155071 37 H 8.400963 9.242095 10.606477 11.223717 10.550634 38 H 10.127270 10.748023 12.134798 12.934689 12.433573 39 H 8.164799 8.250478 9.553566 10.666491 10.608403 40 H 5.877660 6.152711 7.509066 8.501345 8.310987 41 H 2.148082 1.082547 2.148333 3.406424 3.871437 42 H 3.911497 3.406473 2.147782 1.083763 2.164632 43 H 3.412659 3.872549 3.381557 2.164738 1.084092 44 H 2.755532 3.998737 4.933676 4.989154 4.058077 45 H 3.457109 4.466637 5.687974 6.118131 5.427332 46 H 3.343205 3.697109 4.804256 5.516835 5.286012 47 H 4.009719 4.741538 5.673093 6.004150 5.443957 48 H 2.665285 3.190984 3.957781 4.293093 3.911598 31 32 33 34 35 31 C 0.000000 32 H 6.379947 0.000000 33 H 2.976497 4.159636 0.000000 34 H 4.432841 4.953086 4.910775 0.000000 35 H 2.805956 7.121774 4.719591 3.519277 0.000000 36 H 7.790475 8.819884 8.469928 5.305815 5.182530 37 H 9.169659 8.729165 9.405996 5.773677 6.821891 38 H 11.077187 9.490557 11.042988 7.142309 8.947429 39 H 9.442308 7.338794 9.435629 5.010672 8.073394 40 H 7.096877 6.332833 7.450354 2.713998 5.609371 41 H 3.369697 5.125585 4.124236 3.168673 4.516821 42 H 3.389276 7.767068 4.642839 6.931059 6.044940 43 H 2.135984 7.860608 3.943453 6.555718 4.551506 44 H 2.820121 5.163131 2.714279 3.610392 2.564870 45 H 4.109613 4.602597 3.809828 2.499829 3.085753 46 H 4.283781 7.340728 6.181368 2.654784 3.059803 47 H 4.445661 8.558763 6.764210 3.919370 2.517294 48 H 3.105088 7.788630 5.646843 3.741364 2.476156 36 37 38 39 40 36 H 0.000000 37 H 2.229897 0.000000 38 H 4.671519 2.457900 0.000000 39 H 6.322260 4.957433 4.302313 0.000000 40 H 4.794186 4.299026 4.957611 2.474223 0.000000 41 H 8.256353 8.936241 10.239948 7.428001 5.485839 42 H 11.066656 12.306728 14.009872 11.654711 9.530570 43 H 9.642769 11.174315 13.161134 11.558519 9.221252 44 H 5.881945 7.107087 9.049462 8.173235 5.942854 45 H 4.775267 5.604879 7.375645 6.500059 4.382463 46 H 5.848596 6.849268 8.431971 6.417365 4.101452 47 H 5.425848 6.909430 8.816738 7.586908 5.227221 48 H 6.725771 8.088541 9.906229 8.113742 5.735997 41 42 43 44 45 41 H 0.000000 42 H 4.290302 0.000000 43 H 4.955046 2.524305 0.000000 44 H 4.481683 5.986871 4.533986 0.000000 45 H 4.535190 7.173745 6.082089 1.773372 0.000000 46 H 3.528877 6.481599 6.123006 4.746573 4.370441 47 H 4.906772 6.927074 6.029128 4.904980 4.840990 48 H 3.535409 5.198555 4.620427 4.430095 4.739626 46 47 48 46 H 0.000000 47 H 1.773930 0.000000 48 H 1.771271 1.770577 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2370689 0.0717950 0.0647666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5714746253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000745 0.000504 -0.000471 Rot= 1.000000 -0.000014 -0.000011 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1103 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2200 1151. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030769 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035496 -0.000031621 0.000008321 2 9 0.000025947 -0.000016884 -0.000009313 3 9 0.000031991 -0.000010114 -0.000013968 4 8 0.000003164 -0.000027683 0.000039764 5 7 0.000061041 0.000072872 -0.000043523 6 7 -0.000016680 -0.000030323 0.000043458 7 7 0.000020675 0.000046450 -0.000026798 8 7 0.000030125 -0.000036130 -0.000014446 9 7 0.000028711 -0.000035837 0.000035561 10 6 -0.000045470 -0.000029370 0.000000346 11 6 -0.000000604 -0.000011884 -0.000020408 12 6 -0.000042307 -0.000020027 0.000025636 13 6 0.000037442 0.000022035 -0.000035428 14 6 -0.000109086 -0.000049076 -0.000018782 15 6 0.000041637 0.000019467 -0.000003870 16 6 0.000043410 0.000065803 -0.000002205 17 6 0.000002537 0.000050530 0.000004030 18 6 -0.000005756 -0.000011449 -0.000023464 19 6 -0.000041291 0.000065697 -0.000066082 20 6 -0.000013571 -0.000003923 0.000000069 21 6 -0.000029491 0.000015938 0.000015426 22 6 0.000003422 -0.000018220 0.000054163 23 6 -0.000007829 -0.000014293 0.000009451 24 6 0.000057981 -0.000020715 -0.000015557 25 6 0.000021129 -0.000001284 -0.000010270 26 6 -0.000023969 0.000028391 0.000025260 27 6 -0.000003992 0.000021207 -0.000016354 28 6 -0.000006942 0.000002882 0.000024311 29 6 -0.000035899 0.000006649 0.000012835 30 6 0.000002888 0.000010450 -0.000025644 31 6 -0.000002854 -0.000007855 0.000033092 32 1 -0.000013266 -0.000002652 -0.000003796 33 1 -0.000003693 -0.000004222 0.000023509 34 1 0.000011743 -0.000006159 0.000007964 35 1 -0.000001465 -0.000029066 0.000007563 36 1 0.000000610 0.000001269 -0.000008465 37 1 0.000017697 -0.000012146 -0.000004185 38 1 -0.000005111 0.000002385 -0.000013156 39 1 -0.000008569 0.000003331 -0.000004716 40 1 0.000000089 -0.000000787 0.000004325 41 1 0.000007339 -0.000010144 -0.000008403 42 1 -0.000002348 0.000005108 -0.000003517 43 1 0.000008731 -0.000000829 -0.000000277 44 1 0.000013844 -0.000020079 0.000025455 45 1 -0.000007535 0.000011193 -0.000011542 46 1 -0.000007781 -0.000011734 -0.000002902 47 1 0.000002883 0.000014731 -0.000001582 48 1 -0.000004031 0.000008115 0.000008112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109086 RMS 0.000026120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071052 RMS 0.000016266 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= -1.10D-06 DEPred=-1.09D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-03 DXNew= 6.5499D-01 2.1572D-02 Trust test= 1.02D+00 RLast= 7.19D-03 DXMaxT set to 3.89D-01 ITU= 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00307 0.00387 0.00759 0.00944 Eigenvalues --- 0.01091 0.01201 0.01272 0.01553 0.01609 Eigenvalues --- 0.01710 0.01774 0.01805 0.01908 0.02047 Eigenvalues --- 0.02049 0.02116 0.02128 0.02133 0.02157 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 0.02406 0.02468 0.02492 Eigenvalues --- 0.02681 0.03190 0.04391 0.04571 0.04978 Eigenvalues --- 0.05374 0.05490 0.05594 0.05649 0.05885 Eigenvalues --- 0.07069 0.08028 0.08402 0.09533 0.12668 Eigenvalues --- 0.15707 0.15940 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16015 0.16063 0.16351 0.17185 Eigenvalues --- 0.18757 0.19143 0.20827 0.21987 0.22048 Eigenvalues --- 0.22413 0.22932 0.23344 0.23522 0.23726 Eigenvalues --- 0.23957 0.24475 0.24612 0.24899 0.24989 Eigenvalues --- 0.24996 0.25003 0.25215 0.25481 0.26101 Eigenvalues --- 0.26386 0.28486 0.29485 0.29614 0.30052 Eigenvalues --- 0.30929 0.33492 0.34063 0.34374 0.34482 Eigenvalues --- 0.34545 0.34593 0.34729 0.34942 0.35266 Eigenvalues --- 0.35395 0.35428 0.35464 0.35489 0.35531 Eigenvalues --- 0.35685 0.35713 0.35937 0.36240 0.37211 Eigenvalues --- 0.38763 0.39054 0.41455 0.41728 0.42269 Eigenvalues --- 0.42961 0.43119 0.44537 0.45183 0.45617 Eigenvalues --- 0.46514 0.46689 0.46752 0.46990 0.47181 Eigenvalues --- 0.47654 0.47988 0.48680 0.49885 0.51473 Eigenvalues --- 0.52427 0.52895 0.53540 0.55382 0.58483 Eigenvalues --- 0.63103 0.65300 1.22406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.94737980D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29087 0.01992 0.02817 -0.30436 -0.10996 RFO-DIIS coefs: 0.04431 0.01774 0.03141 -0.01810 Iteration 1 RMS(Cart)= 0.00268549 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00002 -0.00002 0.00002 0.00000 3.29709 R2 3.23739 -0.00001 -0.00003 -0.00001 -0.00004 3.23735 R3 2.57079 -0.00003 0.00005 -0.00005 -0.00000 2.57079 R4 2.54265 0.00004 -0.00011 0.00007 -0.00003 2.54261 R5 2.66004 0.00004 -0.00014 0.00011 -0.00003 2.66001 R6 1.83899 0.00001 -0.00006 0.00003 -0.00002 1.83896 R7 2.56799 -0.00002 0.00008 -0.00015 -0.00008 2.56792 R8 2.55202 -0.00000 -0.00002 0.00007 0.00005 2.55207 R9 2.73134 0.00003 -0.00003 0.00006 0.00004 2.73137 R10 2.50555 -0.00001 0.00003 -0.00003 -0.00000 2.50555 R11 2.56841 0.00003 -0.00002 0.00006 0.00005 2.56845 R12 2.49793 0.00000 0.00012 -0.00015 -0.00002 2.49791 R13 2.46844 0.00002 0.00003 0.00003 0.00006 2.46849 R14 2.60569 -0.00000 0.00004 -0.00003 0.00000 2.60569 R15 2.20877 0.00006 -0.00000 0.00004 0.00003 2.20880 R16 2.04334 -0.00001 0.00005 -0.00008 -0.00003 2.04331 R17 2.04513 -0.00002 -0.00001 -0.00004 -0.00004 2.04508 R18 2.92909 0.00001 0.00017 -0.00005 0.00012 2.92921 R19 2.06491 -0.00003 -0.00005 -0.00003 -0.00008 2.06483 R20 2.06452 -0.00001 -0.00000 -0.00002 -0.00003 2.06450 R21 2.95339 0.00003 0.00022 -0.00001 0.00021 2.95360 R22 2.87276 -0.00001 0.00016 -0.00010 0.00006 2.87281 R23 2.88892 -0.00003 -0.00001 -0.00007 -0.00008 2.88885 R24 2.83479 -0.00003 0.00011 -0.00017 -0.00006 2.83473 R25 2.06804 -0.00002 -0.00006 -0.00001 -0.00007 2.06797 R26 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R27 2.06445 -0.00001 -0.00006 0.00000 -0.00006 2.06439 R28 2.06570 -0.00001 0.00004 -0.00003 0.00000 2.06570 R29 2.59862 0.00002 -0.00001 0.00004 0.00004 2.59865 R30 2.04177 -0.00001 0.00003 -0.00004 -0.00001 2.04176 R31 2.76613 0.00002 -0.00004 0.00007 0.00004 2.76616 R32 2.69205 -0.00004 -0.00008 -0.00004 -0.00012 2.69193 R33 2.65286 0.00003 0.00007 0.00001 0.00008 2.65295 R34 2.65142 0.00003 0.00012 -0.00000 0.00012 2.65154 R35 2.61432 0.00001 -0.00010 0.00007 -0.00003 2.61429 R36 2.05188 -0.00002 -0.00001 -0.00004 -0.00005 2.05183 R37 2.65344 0.00002 0.00011 -0.00003 0.00008 2.65353 R38 2.05003 -0.00001 0.00003 -0.00004 -0.00001 2.05002 R39 2.65080 0.00002 0.00005 0.00000 0.00006 2.65086 R40 2.61729 0.00001 -0.00010 0.00006 -0.00003 2.61725 R41 2.05015 -0.00001 0.00004 -0.00004 0.00000 2.05016 R42 2.04951 -0.00001 -0.00000 -0.00001 -0.00001 2.04949 R43 2.63757 0.00002 0.00003 0.00000 0.00003 2.63760 R44 2.63841 -0.00003 0.00001 -0.00006 -0.00004 2.63836 R45 2.62063 -0.00001 0.00006 -0.00004 0.00002 2.62066 R46 2.04572 0.00001 -0.00001 0.00003 0.00002 2.04574 R47 2.62082 0.00002 0.00004 0.00002 0.00006 2.62088 R48 2.62835 -0.00002 -0.00003 -0.00002 -0.00005 2.62830 R49 2.04802 0.00000 0.00001 0.00001 0.00002 2.04803 R50 2.61798 0.00002 -0.00002 0.00003 0.00002 2.61800 R51 2.04864 -0.00001 -0.00001 -0.00001 -0.00002 2.04862 A1 1.55918 -0.00001 0.00016 -0.00015 0.00001 1.55919 A2 1.86042 0.00002 -0.00014 0.00026 0.00012 1.86054 A3 1.91411 0.00004 -0.00029 0.00035 0.00006 1.91417 A4 2.10371 -0.00006 0.00039 -0.00040 -0.00001 2.10370 A5 2.26199 0.00002 -0.00004 0.00003 -0.00001 2.26198 A6 1.77529 -0.00004 0.00058 -0.00062 -0.00004 1.77525 A7 1.77941 -0.00004 0.00046 -0.00048 -0.00002 1.77939 A8 1.95581 -0.00002 -0.00004 -0.00006 -0.00010 1.95571 A9 2.02333 0.00004 -0.00066 0.00069 0.00003 2.02336 A10 2.11392 -0.00002 0.00032 -0.00037 -0.00005 2.11387 A11 2.14591 -0.00002 0.00033 -0.00031 0.00002 2.14593 A12 1.93257 -0.00000 -0.00010 0.00006 -0.00004 1.93254 A13 2.14082 -0.00001 -0.00011 0.00002 -0.00009 2.14073 A14 2.20974 0.00001 0.00021 -0.00008 0.00013 2.20987 A15 1.95784 -0.00004 -0.00009 0.00003 -0.00006 1.95778 A16 1.90212 0.00001 0.00000 0.00004 0.00004 1.90216 A17 1.86125 0.00002 0.00024 -0.00008 0.00016 1.86142 A18 1.93064 0.00001 -0.00012 0.00014 0.00002 1.93066 A19 1.91616 0.00001 0.00013 -0.00010 0.00003 1.91619 A20 1.89355 -0.00001 -0.00015 -0.00004 -0.00019 1.89336 A21 1.91622 0.00000 0.00015 -0.00014 0.00001 1.91623 A22 1.92794 -0.00002 0.00001 -0.00009 -0.00008 1.92786 A23 1.86361 0.00002 -0.00005 0.00023 0.00018 1.86379 A24 1.91210 0.00001 0.00011 -0.00012 -0.00001 1.91209 A25 1.91190 -0.00002 -0.00015 0.00005 -0.00010 1.91180 A26 1.93157 0.00001 -0.00008 0.00008 -0.00000 1.93157 A27 1.93654 0.00000 -0.00011 0.00000 -0.00010 1.93643 A28 1.93167 -0.00007 0.00014 -0.00064 -0.00049 1.93118 A29 1.88230 0.00003 -0.00009 0.00026 0.00017 1.88247 A30 1.92212 0.00006 0.00018 0.00018 0.00035 1.92247 A31 1.90448 -0.00002 -0.00006 0.00010 0.00004 1.90452 A32 1.88538 0.00000 -0.00007 0.00011 0.00004 1.88542 A33 1.92263 0.00002 -0.00013 0.00022 0.00009 1.92272 A34 1.93505 -0.00002 -0.00003 -0.00009 -0.00012 1.93493 A35 1.93166 -0.00002 0.00013 -0.00014 -0.00002 1.93164 A36 1.89480 -0.00000 0.00002 -0.00001 0.00001 1.89481 A37 1.88980 0.00000 0.00000 0.00005 0.00006 1.88986 A38 1.88871 0.00001 0.00002 -0.00003 -0.00001 1.88869 A39 1.98618 0.00002 -0.00009 0.00014 0.00005 1.98623 A40 2.13315 -0.00000 0.00023 -0.00004 0.00019 2.13334 A41 2.16382 -0.00002 -0.00014 -0.00010 -0.00023 2.16359 A42 1.93249 0.00002 -0.00019 0.00015 -0.00003 1.93246 A43 2.10357 -0.00001 0.00004 -0.00010 -0.00006 2.10351 A44 2.24699 -0.00000 0.00014 -0.00006 0.00008 2.24707 A45 1.99108 0.00000 0.00016 -0.00008 0.00008 1.99116 A46 2.08887 0.00000 -0.00009 0.00004 -0.00005 2.08881 A47 2.20319 -0.00000 -0.00007 0.00004 -0.00003 2.20317 A48 2.11572 0.00000 -0.00004 0.00004 0.00000 2.11573 A49 2.09747 -0.00000 -0.00004 -0.00000 -0.00005 2.09743 A50 2.06998 0.00000 0.00008 -0.00004 0.00004 2.07002 A51 2.11173 -0.00000 -0.00005 0.00003 -0.00002 2.11171 A52 2.09566 0.00001 0.00011 -0.00002 0.00009 2.09575 A53 2.07574 -0.00000 -0.00006 -0.00001 -0.00006 2.07568 A54 2.09312 -0.00001 -0.00005 -0.00002 -0.00007 2.09306 A55 2.10156 -0.00000 -0.00005 0.00001 -0.00004 2.10152 A56 2.08849 0.00002 0.00009 0.00001 0.00011 2.08860 A57 2.09654 -0.00001 -0.00006 -0.00001 -0.00007 2.09647 A58 2.09957 -0.00002 -0.00005 -0.00002 -0.00007 2.09950 A59 2.08707 0.00003 0.00011 0.00003 0.00014 2.08721 A60 2.09422 -0.00002 -0.00006 -0.00003 -0.00010 2.09412 A61 2.08856 0.00002 0.00010 0.00001 0.00011 2.08867 A62 2.10040 0.00000 -0.00003 0.00002 -0.00001 2.10039 A63 2.11024 0.00001 -0.00003 0.00004 0.00001 2.11024 A64 2.07976 -0.00000 0.00008 -0.00006 0.00001 2.07977 A65 2.09317 -0.00000 -0.00004 0.00002 -0.00002 2.09315 A66 2.10344 0.00003 0.00007 0.00003 0.00010 2.10354 A67 2.13645 -0.00002 0.00001 -0.00006 -0.00005 2.13640 A68 2.04268 -0.00001 -0.00006 0.00002 -0.00005 2.04263 A69 2.09339 0.00000 0.00005 -0.00001 0.00004 2.09343 A70 2.08803 0.00001 -0.00008 0.00007 -0.00001 2.08802 A71 2.10172 -0.00001 0.00003 -0.00007 -0.00003 2.10169 A72 2.07109 -0.00001 0.00006 -0.00004 0.00001 2.07110 A73 2.07484 0.00001 0.00001 0.00004 0.00005 2.07489 A74 2.13725 -0.00001 -0.00007 0.00000 -0.00007 2.13719 A75 2.06308 0.00000 0.00005 -0.00000 0.00004 2.06312 A76 2.09899 0.00000 -0.00006 0.00002 -0.00004 2.09895 A77 2.12112 -0.00000 0.00001 -0.00002 -0.00000 2.12111 A78 2.08096 -0.00000 -0.00002 -0.00001 -0.00003 2.08094 A79 2.12083 -0.00000 0.00002 -0.00002 -0.00000 2.12083 A80 2.08138 0.00001 -0.00000 0.00003 0.00003 2.08142 A81 2.08165 -0.00002 -0.00001 -0.00004 -0.00005 2.08159 A82 2.05244 0.00001 -0.00004 0.00004 -0.00001 2.05243 A83 2.14900 0.00001 0.00006 -0.00000 0.00005 2.14906 A84 3.14033 -0.00001 0.00049 -0.00062 -0.00013 3.14020 A85 3.14271 0.00003 0.00018 0.00087 0.00105 3.14376 D1 -0.00094 0.00002 0.00032 0.00046 0.00078 -0.00016 D2 3.13201 0.00002 0.00078 0.00066 0.00144 3.13346 D3 0.00514 -0.00002 -0.00031 -0.00053 -0.00084 0.00430 D4 -3.12041 -0.00001 -0.00003 -0.00015 -0.00018 -3.12058 D5 1.19338 0.00000 0.00100 -0.00012 0.00088 1.19426 D6 -0.91720 0.00001 0.00075 0.00018 0.00093 -0.91627 D7 -3.01856 -0.00001 0.00087 -0.00000 0.00087 -3.01769 D8 0.00964 -0.00000 -0.00038 0.00020 -0.00018 0.00946 D9 3.07117 -0.00000 0.00035 -0.00001 0.00034 3.07151 D10 -0.01192 0.00000 0.00035 -0.00023 0.00013 -0.01179 D11 3.14007 0.00001 -0.00011 0.00019 0.00008 3.14015 D12 -3.06398 0.00001 -0.00049 0.00003 -0.00045 -3.06444 D13 0.08800 0.00001 -0.00095 0.00045 -0.00050 0.08750 D14 -1.57586 -0.00000 -0.00004 0.00032 0.00028 -1.57558 D15 2.56330 -0.00000 0.00018 0.00009 0.00027 2.56357 D16 0.52247 0.00000 0.00022 0.00017 0.00039 0.52286 D17 1.46783 -0.00000 0.00085 0.00008 0.00092 1.46875 D18 -0.67619 -0.00000 0.00106 -0.00015 0.00091 -0.67528 D19 -2.71702 0.00000 0.00111 -0.00008 0.00103 -2.71599 D20 -0.00474 0.00001 0.00031 -0.00012 0.00019 -0.00455 D21 3.12913 0.00000 0.00004 0.00006 0.00010 3.12923 D22 -0.00203 -0.00001 -0.00011 -0.00001 -0.00012 -0.00215 D23 -3.13574 -0.00000 0.00016 -0.00019 -0.00003 -3.13577 D24 0.00824 0.00000 -0.00015 0.00014 -0.00001 0.00823 D25 3.13893 -0.00000 0.00034 -0.00030 0.00004 3.13897 D26 -0.00357 -0.00002 -0.00024 -0.00026 -0.00049 -0.00406 D27 -3.13635 -0.00002 -0.00071 -0.00046 -0.00117 -3.13752 D28 0.00773 -0.00000 -0.00001 -0.00017 -0.00018 0.00756 D29 3.13975 0.00000 -0.00002 0.00011 0.00009 3.13983 D30 0.95661 0.00002 0.00194 -0.00007 0.00187 0.95848 D31 3.07673 -0.00000 0.00212 -0.00034 0.00178 3.07850 D32 -1.08460 0.00000 0.00200 -0.00030 0.00170 -1.08289 D33 3.08444 0.00001 0.00179 0.00010 0.00189 3.08634 D34 -1.07863 -0.00000 0.00197 -0.00017 0.00180 -1.07683 D35 1.04323 0.00000 0.00185 -0.00012 0.00173 1.04496 D36 -1.10952 0.00001 0.00161 0.00007 0.00168 -1.10783 D37 1.01060 -0.00000 0.00179 -0.00020 0.00159 1.01219 D38 3.13246 0.00000 0.00168 -0.00016 0.00152 3.13398 D39 -1.01388 -0.00002 0.00056 -0.00001 0.00055 -1.01332 D40 1.12548 0.00000 0.00081 -0.00022 0.00059 1.12607 D41 -3.09879 -0.00002 0.00075 -0.00030 0.00046 -3.09833 D42 -3.12692 -0.00002 0.00029 0.00030 0.00059 -3.12632 D43 -0.98756 0.00001 0.00055 0.00008 0.00063 -0.98693 D44 1.07136 -0.00001 0.00049 0.00001 0.00050 1.07186 D45 1.04628 0.00000 0.00045 0.00027 0.00073 1.04701 D46 -3.09755 0.00003 0.00071 0.00006 0.00076 -3.09678 D47 -1.03863 0.00001 0.00065 -0.00002 0.00063 -1.03800 D48 -0.03438 0.00000 0.00016 0.00001 0.00018 -0.03420 D49 -3.13736 0.00000 -0.00015 0.00019 0.00004 -3.13731 D50 2.03967 0.00000 0.00023 0.00001 0.00024 2.03991 D51 -1.06330 0.00000 -0.00008 0.00019 0.00011 -1.06320 D52 -2.13341 0.00000 0.00022 -0.00006 0.00016 -2.13325 D53 1.04680 0.00000 -0.00009 0.00012 0.00003 1.04683 D54 1.01315 -0.00002 -0.00001 0.00024 0.00023 1.01338 D55 3.11092 -0.00002 -0.00009 0.00031 0.00022 3.11114 D56 -1.07620 -0.00003 -0.00001 0.00012 0.00011 -1.07609 D57 -1.13173 0.00003 -0.00024 0.00092 0.00068 -1.13105 D58 0.96603 0.00003 -0.00032 0.00100 0.00067 0.96670 D59 3.06210 0.00002 -0.00024 0.00081 0.00057 3.06267 D60 3.08473 0.00000 -0.00022 0.00062 0.00040 3.08513 D61 -1.10069 0.00001 -0.00031 0.00070 0.00039 -1.10030 D62 0.99538 -0.00000 -0.00022 0.00051 0.00029 0.99567 D63 2.31385 -0.00000 -0.00323 -0.00013 -0.00335 2.31050 D64 -0.83727 -0.00001 -0.00272 0.00009 -0.00263 -0.83990 D65 -1.82160 -0.00001 -0.00314 -0.00044 -0.00358 -1.82518 D66 1.31046 -0.00001 -0.00263 -0.00022 -0.00285 1.30761 D67 0.25682 -0.00000 -0.00316 -0.00014 -0.00331 0.25351 D68 -2.89431 -0.00000 -0.00265 0.00007 -0.00258 -2.89688 D69 -0.00833 0.00002 0.00025 0.00051 0.00076 -0.00757 D70 -3.13961 0.00001 0.00027 0.00021 0.00048 -3.13913 D71 3.11555 0.00000 -0.00006 0.00009 0.00003 3.11557 D72 -0.01573 -0.00001 -0.00004 -0.00021 -0.00026 -0.01598 D73 3.00626 -0.00000 0.00118 -0.00025 0.00093 3.00719 D74 -0.13797 -0.00000 0.00112 -0.00014 0.00099 -0.13698 D75 -0.14618 0.00000 0.00116 0.00007 0.00123 -0.14495 D76 2.99278 0.00001 0.00110 0.00018 0.00129 2.99407 D77 3.13370 0.00000 -0.00000 0.00008 0.00008 3.13377 D78 -0.01944 0.00000 0.00010 0.00010 0.00020 -0.01924 D79 -0.00530 -0.00000 0.00005 -0.00003 0.00002 -0.00529 D80 3.12474 0.00000 0.00015 -0.00001 0.00014 3.12488 D81 -3.13506 -0.00000 0.00000 -0.00008 -0.00008 -3.13514 D82 0.00019 -0.00000 -0.00004 -0.00006 -0.00010 0.00009 D83 0.00397 0.00000 -0.00005 0.00003 -0.00002 0.00395 D84 3.13922 0.00000 -0.00010 0.00006 -0.00004 3.13918 D85 0.00271 0.00000 -0.00003 0.00005 0.00002 0.00273 D86 3.13908 0.00000 0.00007 -0.00001 0.00006 3.13914 D87 -3.12746 -0.00000 -0.00013 0.00002 -0.00011 -3.12757 D88 0.00891 -0.00000 -0.00003 -0.00004 -0.00007 0.00884 D89 3.14158 -0.00000 0.00008 -0.00013 -0.00005 3.14153 D90 0.00128 -0.00000 0.00001 -0.00006 -0.00005 0.00123 D91 0.00517 -0.00000 -0.00002 -0.00007 -0.00009 0.00508 D92 -3.13513 -0.00000 -0.00009 0.00000 -0.00009 -3.13521 D93 3.14030 0.00000 -0.00008 0.00013 0.00005 3.14034 D94 0.00035 0.00000 -0.00005 0.00009 0.00004 0.00039 D95 -0.00259 0.00000 -0.00001 0.00005 0.00004 -0.00255 D96 3.14065 0.00000 0.00003 0.00001 0.00004 3.14068 D97 -0.00007 -0.00000 0.00003 -0.00004 -0.00001 -0.00008 D98 -3.13527 -0.00000 0.00008 -0.00006 0.00001 -3.13526 D99 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D100 0.00466 -0.00000 0.00004 -0.00003 0.00002 0.00468 D101 -3.10496 0.00000 -0.00017 0.00014 -0.00003 -3.10499 D102 0.02613 0.00001 -0.00017 0.00025 0.00008 0.02621 D103 0.00004 0.00000 0.00012 -0.00003 0.00010 0.00013 D104 3.13112 0.00000 0.00013 0.00008 0.00021 3.13133 D105 -0.02222 -0.00000 0.00016 -0.00004 0.00011 -0.02211 D106 3.10395 -0.00000 0.00007 -0.00010 -0.00003 3.10392 D107 -3.12646 -0.00000 -0.00015 0.00013 -0.00002 -3.12648 D108 -0.00030 -0.00000 -0.00023 0.00007 -0.00016 -0.00046 D109 3.14055 0.00000 -0.00009 0.00010 0.00001 3.14056 D110 0.00054 -0.00000 0.00007 -0.00008 -0.00000 0.00054 D111 0.00955 -0.00000 -0.00009 -0.00001 -0.00010 0.00945 D112 -3.13046 -0.00000 0.00007 -0.00018 -0.00011 -3.13057 D113 -3.14085 -0.00000 -0.00001 -0.00003 -0.00004 -3.14089 D114 -0.00074 -0.00000 0.00011 -0.00014 -0.00003 -0.00077 D115 -0.00084 0.00000 -0.00017 0.00014 -0.00004 -0.00087 D116 3.13927 0.00000 -0.00005 0.00003 -0.00002 3.13925 D117 0.00056 -0.00000 0.00007 -0.00009 -0.00002 0.00053 D118 3.13988 -0.00000 0.00014 -0.00015 -0.00002 3.13986 D119 -3.13953 -0.00000 -0.00005 0.00002 -0.00003 -3.13956 D120 -0.00021 -0.00000 0.00001 -0.00004 -0.00003 -0.00024 D121 3.12641 0.00000 0.00005 -0.00007 -0.00002 3.12639 D122 -0.00000 0.00000 0.00013 -0.00001 0.00012 0.00012 D123 -0.01297 0.00000 -0.00001 -0.00001 -0.00002 -0.01299 D124 -3.13937 0.00000 0.00007 0.00005 0.00012 -3.13925 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.014356 0.000006 NO RMS Displacement 0.002686 0.000004 NO Predicted change in Energy=-3.625207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938366 8.031259 6.703402 2 9 0 -2.023113 10.802095 2.880636 3 9 0 2.344009 9.519443 -0.077611 4 8 0 1.114768 8.394767 4.412083 5 7 0 1.138390 11.173999 5.043992 6 7 0 2.200315 10.904054 5.847737 7 7 0 2.703548 12.566815 4.376926 8 7 0 -0.473219 7.344630 6.499228 9 7 0 3.683109 4.167386 12.060444 10 6 0 3.101216 11.769335 5.403189 11 6 0 1.463360 12.156055 4.175770 12 6 0 -0.067566 10.381892 5.129803 13 6 0 -0.037967 9.165362 4.169650 14 6 0 -1.325052 8.303350 4.377610 15 6 0 -1.318376 7.080895 3.459723 16 6 0 -1.448295 7.873688 5.809540 17 6 0 -2.169221 7.339164 8.068774 18 6 0 -0.857409 7.037499 7.787388 19 6 0 2.911486 4.659619 11.333455 20 6 0 0.107805 6.433038 8.706991 21 6 0 -0.195473 6.253996 10.065976 22 6 0 0.716873 5.673785 10.929018 23 6 0 1.968861 5.257474 10.448444 24 6 0 2.284795 5.435619 9.093369 25 6 0 1.362939 6.016260 8.238245 26 6 0 0.054497 9.653716 2.732969 27 6 0 1.167347 9.344471 1.949342 28 6 0 1.259437 9.832518 0.654538 29 6 0 0.277044 10.631450 0.088734 30 6 0 -0.837634 10.947083 0.858338 31 6 0 -0.927435 10.457993 2.151404 32 1 0 4.085481 11.828704 5.846867 33 1 0 0.769724 12.535109 3.436602 34 1 0 0.999421 7.990450 5.289705 35 1 0 -2.190209 8.928359 4.135922 36 1 0 -2.718219 7.179353 8.985529 37 1 0 -1.153634 6.581963 10.457491 38 1 0 0.473472 5.542071 11.977945 39 1 0 3.252030 5.115243 8.720791 40 1 0 1.605890 6.148189 7.189528 41 1 0 1.958760 8.731623 2.361670 42 1 0 0.386512 10.995360 -0.926228 43 1 0 -1.636606 11.568617 0.470305 44 1 0 -0.928138 11.020228 4.915676 45 1 0 -0.141818 10.035674 6.163315 46 1 0 -0.429744 6.473838 3.647512 47 1 0 -2.203515 6.463157 3.628036 48 1 0 -1.309438 7.386360 2.410188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809237 0.000000 3 F 8.723550 5.428460 0.000000 4 O 4.670136 4.241091 4.788871 0.000000 5 N 5.408364 3.848833 5.515604 2.850263 0.000000 6 N 5.949047 5.162502 6.086669 3.088047 1.358883 7 N 7.603615 5.262551 5.409125 4.464465 2.198780 8 N 2.567118 5.239317 7.478061 2.825006 4.402165 9 N 9.352612 12.682634 13.333045 9.108488 10.237130 10 C 7.220825 5.792890 5.972817 4.039304 2.082339 11 C 6.540494 3.958039 5.081192 3.784792 1.350500 12 C 4.030283 3.009898 5.803161 2.421095 1.445381 13 C 4.014773 2.877717 4.882460 1.407618 2.486546 14 C 2.843611 2.995321 5.898296 2.441776 3.840994 15 C 3.748201 3.831361 5.645557 2.924626 5.029821 16 C 1.744743 4.181443 7.193652 2.965417 4.262517 17 C 1.713132 6.239392 9.564855 5.026954 5.898776 18 C 2.548130 6.293430 8.846883 4.138156 5.349772 19 C 8.186948 11.555537 12.415811 8.067522 9.227046 20 C 3.980935 7.587877 9.575789 4.827896 6.079176 21 C 4.689246 8.697964 10.954655 6.185962 7.155833 22 C 6.064181 9.928924 11.772108 7.073365 8.066199 23 C 6.767577 10.195606 11.362348 6.856364 8.056243 24 C 6.303229 9.271202 10.039323 5.660385 7.116228 25 C 4.991712 7.941885 9.076797 4.512028 6.070910 26 C 5.230099 2.378454 3.627568 2.351287 2.971012 27 C 6.417358 3.629188 2.350253 2.640037 3.595117 28 C 7.579897 4.082981 1.345494 4.025818 4.591463 29 C 7.800878 3.621403 2.352993 4.939219 5.058741 30 C 6.861477 2.348631 3.610680 4.791168 4.634205 31 C 5.536566 1.360403 4.068382 3.679425 3.625929 32 H 8.030484 6.867851 6.592788 4.761897 3.123875 33 H 6.686298 3.333523 4.891043 4.267675 2.138279 34 H 4.184061 4.779610 5.740542 0.973138 3.196040 35 H 2.820723 2.261538 6.217908 3.359145 4.116681 36 H 2.445877 7.132822 10.641555 6.089781 6.809284 37 H 4.402149 8.716320 11.482625 6.706628 7.459634 38 H 6.757034 10.801010 12.831790 8.111190 8.957703 39 H 7.134004 9.709523 9.880959 5.821351 7.395597 40 H 4.942928 7.307192 8.044966 3.605899 5.484583 41 H 6.582020 4.517908 2.592137 2.242763 3.719281 42 H 8.834702 4.509530 2.594278 5.982559 6.020030 43 H 7.284159 2.558640 4.510502 5.760295 5.364227 44 H 4.021308 2.321194 6.155666 3.364538 2.076210 45 H 3.482823 3.860395 6.737580 2.708947 2.046363 46 H 4.249377 4.675546 5.553914 2.580709 5.147885 47 H 3.529422 4.406534 6.614582 3.918782 5.946873 48 H 4.636915 3.521065 4.907837 3.301703 5.222546 6 7 8 9 10 6 N 0.000000 7 N 2.276248 0.000000 8 N 4.499080 6.470489 0.000000 9 N 9.283270 11.425690 7.635252 0.000000 10 C 1.325879 1.359166 5.792745 10.121624 0.000000 11 C 2.214968 1.321837 5.683186 11.441775 2.082951 12 C 2.435440 3.608294 3.356312 10.036006 3.470003 13 C 3.293772 4.373642 2.988551 10.054392 4.261075 14 C 4.620947 5.865727 2.479118 10.060508 5.714605 15 C 5.718421 6.863851 3.165823 10.367053 6.729882 16 C 4.743093 6.427723 1.306271 8.896167 6.003269 17 C 6.060882 8.043753 2.310828 7.761660 7.383039 18 C 5.297374 7.408441 1.378872 6.863881 6.614029 19 C 8.342173 10.533769 6.483462 1.168849 9.260244 20 C 5.704728 7.944216 2.458212 5.400151 6.953537 21 C 6.719849 8.978936 3.740096 4.834795 7.939061 22 C 7.441487 9.715485 4.881709 3.513961 8.565956 23 C 7.287245 9.530454 5.090804 2.593354 8.315116 24 C 6.359642 8.560032 4.240346 3.516708 7.375631 25 C 5.505112 7.721191 2.856611 4.838464 6.645074 26 C 3.983675 4.266874 4.449165 11.413520 4.570385 27 C 4.323981 4.317010 5.233763 11.634675 4.642077 28 C 5.385421 4.839216 6.584230 12.963896 5.449137 29 C 6.077780 5.293595 7.242963 14.025236 6.124881 30 C 5.841668 5.248234 6.702991 13.852385 6.070116 31 C 4.862578 4.752275 5.366834 12.610231 5.340763 32 H 2.099721 2.148320 6.427615 9.872499 1.081274 33 H 3.243533 2.150555 6.153508 12.364354 3.144794 34 H 3.200412 4.967930 2.012137 8.225625 4.325551 35 H 5.109832 6.102893 3.322870 10.952661 6.138101 36 H 6.921786 8.925219 3.353958 7.713887 8.232067 37 H 7.153969 9.363203 4.088090 5.638592 8.399913 38 H 8.325401 10.587529 5.844809 3.492612 9.429278 39 H 6.547586 8.642680 4.876781 3.498220 7.436811 40 H 4.977147 7.093260 2.496133 5.653693 6.084758 41 H 4.114665 4.395982 4.995763 10.856880 4.447891 42 H 7.013189 5.996796 8.318916 15.038033 6.930381 43 H 6.639306 5.924105 7.452747 14.744793 6.842558 44 H 3.266412 3.983883 4.027978 10.921207 4.127290 45 H 2.517789 4.206420 2.732102 9.156583 3.755082 46 H 5.602234 6.890133 2.982022 9.644310 6.602452 47 H 6.636442 7.867322 3.466217 10.537002 7.710180 48 H 6.042291 6.841727 4.173877 11.332024 6.900898 11 12 13 14 15 11 C 0.000000 12 C 2.530133 0.000000 13 C 3.346381 1.550069 0.000000 14 C 4.760180 2.543108 1.562978 0.000000 15 C 5.831640 3.905159 2.547243 1.528711 0.000000 16 C 5.430065 2.942709 2.519263 1.500074 2.483353 17 C 7.180081 4.723631 4.804208 3.907297 4.694038 18 C 6.680522 4.344142 4.276367 3.667104 4.352362 19 C 10.465472 8.950109 8.962204 8.922377 9.260128 20 C 7.424448 5.331085 5.298519 4.928964 5.476087 21 C 8.501797 6.435967 6.577805 6.150878 6.751833 22 C 9.390603 7.510826 7.645256 7.348810 7.868453 23 C 9.337687 7.661242 7.663041 7.548658 7.935553 24 C 8.367903 6.760848 6.599183 6.594942 6.886780 25 C 7.362803 5.546845 5.332245 5.230734 5.581860 26 C 3.213763 2.507978 1.520228 2.536038 3.005388 27 C 3.598557 3.566032 2.532712 3.632144 3.685626 28 C 4.223682 4.700080 3.805834 4.783222 4.699533 29 C 4.520578 5.058994 4.347703 5.136266 5.149308 30 C 4.214444 4.376969 3.844318 4.428563 4.684626 31 C 3.563337 3.100972 2.556436 3.123552 3.642708 32 H 3.126539 4.455923 5.187415 6.622742 7.579038 33 H 1.082211 2.864321 3.541881 4.814703 5.840304 34 H 4.336860 2.623551 1.926426 2.516545 3.090033 35 H 4.875262 2.757929 2.165515 1.094324 2.151851 36 H 8.086220 5.669995 5.858385 4.943400 5.701210 37 H 8.796544 6.633495 6.888803 6.321195 7.017466 38 H 10.276119 8.403192 8.623183 8.283987 8.839616 39 H 8.569107 7.186967 6.923903 7.069436 7.240941 40 H 6.722909 4.996715 4.574414 4.598046 4.830395 41 H 3.906804 3.806828 2.728340 3.876964 3.830175 42 H 5.342022 6.103937 5.431119 6.189271 6.120967 43 H 4.866759 5.057779 4.692167 5.101575 5.401623 44 H 2.748968 1.092661 2.188490 2.797942 4.217870 45 H 3.320082 1.092486 2.177826 2.754947 4.174256 46 H 6.012528 4.195384 2.769553 2.163732 1.092451 47 H 6.793753 4.708935 3.504976 2.172526 1.092430 48 H 5.792726 4.232229 2.806634 2.170683 1.093120 16 17 18 19 20 16 C 0.000000 17 C 2.430965 0.000000 18 C 2.227160 1.375147 0.000000 19 C 7.736380 6.606942 5.695040 0.000000 20 C 3.590563 2.532436 1.463790 4.231307 0.000000 21 C 4.723368 3.010329 2.498799 3.715069 1.403878 22 C 5.978008 4.391357 3.769339 2.451210 2.425867 23 C 6.327792 5.207685 4.270540 1.424506 2.806802 24 C 5.537479 4.950912 3.760991 2.452123 2.425575 25 C 4.153514 3.775573 2.485186 3.717365 1.403135 26 C 3.859038 6.226788 5.763967 10.347549 6.787087 27 C 4.889367 7.252681 6.595796 10.632565 7.434036 28 C 6.143523 8.540692 7.948001 11.980294 8.816162 29 C 6.581008 8.972425 8.571624 13.001801 9.587996 30 C 5.859442 8.171939 7.955939 12.779522 9.103395 31 C 4.509089 6.803263 6.593102 11.518182 7.761939 32 H 6.801928 8.013372 7.152162 9.103664 7.288033 33 H 5.681487 7.555942 7.197265 11.356531 8.090143 34 H 2.505030 4.264702 3.254896 7.160820 3.859838 35 H 2.112762 4.241852 4.322604 9.800710 5.692290 36 H 3.490232 1.080453 2.217719 6.599651 2.936151 37 H 4.833097 2.703838 2.724833 4.581257 2.162790 38 H 6.868686 5.049256 4.644171 2.671704 3.409792 39 H 6.178791 5.895838 4.631825 2.673870 3.409241 40 H 3.769583 4.054992 2.686290 4.592664 2.151300 41 H 4.922588 7.179847 6.343443 9.898577 6.998044 42 H 7.647347 10.040399 9.650860 14.029146 10.662615 43 H 6.495798 8.712559 8.641636 13.653843 9.862055 44 H 3.312140 5.003254 4.910586 9.817737 6.040659 45 H 2.550730 3.874571 3.484069 8.059466 4.417192 46 H 2.769728 4.829299 4.199903 8.574902 5.088119 47 H 2.705349 4.526447 4.409317 9.422816 5.580223 48 H 3.436912 5.723727 5.407431 10.240899 6.524348 21 22 23 24 25 21 C 0.000000 22 C 1.383424 0.000000 23 C 2.413230 1.404187 0.000000 24 C 2.787011 2.425842 1.402775 0.000000 25 C 2.413663 2.788360 2.414100 1.384991 0.000000 26 C 8.086629 9.135306 9.084068 7.951180 6.726899 27 C 8.791362 9.711408 9.464708 8.219789 7.117973 28 C 10.173384 11.097494 10.833047 9.570682 8.490415 29 C 10.905537 11.928271 11.792602 10.588257 9.428344 30 C 10.354613 11.473567 11.498617 10.389491 9.144318 31 C 8.991652 10.131086 10.211503 9.150603 7.875559 32 H 8.197854 8.663648 8.296725 7.392820 6.849483 33 H 9.183277 10.159570 10.176828 9.203109 8.118070 34 H 5.220709 6.103164 5.917901 4.758908 3.566995 35 H 6.804169 8.074003 8.403641 7.536655 6.159077 36 H 2.896187 4.224185 5.272803 5.299282 4.308952 37 H 1.085780 2.132116 3.391803 3.872690 3.402677 38 H 2.147080 1.084823 2.157906 3.407786 3.873160 39 H 3.871893 3.408116 2.156742 1.084896 2.147871 40 H 3.395594 3.872880 3.397890 2.143194 1.084545 41 H 8.374704 9.181073 8.801461 7.502380 6.500948 42 H 11.985315 12.999044 12.837847 11.614927 10.475323 43 H 11.063406 12.234074 12.344763 11.284869 10.008337 44 H 7.055448 8.212843 8.497850 7.678796 6.428700 45 H 5.434586 6.517312 6.756367 5.969437 4.767108 46 H 6.426499 7.414523 7.313380 6.172842 4.949537 47 H 6.747077 7.902917 8.085812 7.146371 5.845796 48 H 7.818839 8.922405 8.938286 7.835101 6.556296 26 27 28 29 30 26 C 0.000000 27 C 1.395757 0.000000 28 C 2.409092 1.386791 0.000000 29 C 2.827980 2.431217 1.386911 0.000000 30 C 2.446004 2.789014 2.383589 1.390836 0.000000 31 C 1.396163 2.380939 2.722910 2.394884 1.385385 32 H 5.538571 5.466043 6.239517 7.006691 7.063975 33 H 3.051078 3.542628 3.909437 3.882637 3.428246 34 H 3.193155 3.608268 4.994557 5.877654 5.635021 35 H 2.744654 4.028332 4.983734 5.036625 4.080106 36 H 7.273578 8.324259 9.605543 10.002077 9.153339 37 H 8.400208 9.241591 10.605985 11.223026 10.549780 38 H 10.126735 10.747678 12.134465 12.934207 12.432973 39 H 8.165535 8.251351 9.554452 10.667309 10.609141 40 H 5.878474 6.153705 7.510020 8.502161 8.311688 41 H 2.148100 1.082558 2.148331 3.406428 3.871445 42 H 3.911517 3.406470 2.147794 1.083772 2.164611 43 H 3.412671 3.872535 3.381575 2.164703 1.084081 44 H 2.756291 3.999795 4.934921 4.990289 4.059006 45 H 3.457124 4.466457 5.687830 6.118082 5.427486 46 H 3.344025 3.697974 4.805409 5.518169 5.287323 47 H 4.009917 4.741592 5.673300 6.004541 5.444488 48 H 2.665597 3.190774 3.957918 4.293796 3.912746 31 32 33 34 35 31 C 0.000000 32 H 6.376882 0.000000 33 H 2.974306 4.159643 0.000000 34 H 4.432886 4.956449 4.913316 0.000000 35 H 2.805832 7.122052 4.717934 3.519180 0.000000 36 H 7.788559 8.818050 8.464070 5.304511 5.182326 37 H 9.168743 8.731235 9.403837 5.772823 6.822191 38 H 11.076540 9.495182 11.042867 7.141690 8.947596 39 H 9.442973 7.350145 9.441340 5.011328 8.073341 40 H 7.097523 6.341873 7.454956 2.714969 5.609298 41 H 3.369671 5.124593 4.127443 3.169078 4.516704 42 H 3.389254 7.762194 4.642409 6.931304 6.044613 43 H 2.136002 7.856039 3.939981 6.555802 4.551284 44 H 2.820870 5.163054 2.713902 3.610393 2.564519 45 H 4.109863 4.602733 3.809600 2.499712 3.087454 46 H 4.284802 7.341595 6.182412 2.653192 3.059813 47 H 4.446070 8.559427 6.763535 3.918236 2.517012 48 H 3.106094 7.787833 5.646774 3.739970 2.476222 36 37 38 39 40 36 H 0.000000 37 H 2.229680 0.000000 38 H 4.671417 2.457769 0.000000 39 H 6.322540 4.957547 4.302514 0.000000 40 H 4.794460 4.299153 4.957690 2.474171 0.000000 41 H 8.255857 8.935902 10.239730 7.428941 5.486971 42 H 11.065451 12.306063 14.009412 11.655554 9.531392 43 H 9.640776 11.173355 13.160451 11.559209 9.221864 44 H 5.875408 7.103574 9.047119 8.174445 5.943775 45 H 4.770881 5.602842 7.374346 6.501502 4.384078 46 H 5.850581 6.849199 8.430902 6.414001 4.098260 47 H 5.429603 6.910704 8.816782 7.583930 5.224461 48 H 6.727750 8.088907 9.905662 8.111022 5.733611 41 42 43 44 45 41 H 0.000000 42 H 4.290308 0.000000 43 H 4.955043 2.524270 0.000000 44 H 4.482727 5.988052 4.534753 0.000000 45 H 4.534917 7.173685 6.082324 1.773203 0.000000 46 H 3.529296 6.483019 6.124372 4.746188 4.370223 47 H 4.906542 6.927513 6.029790 4.904233 4.841603 48 H 3.534573 5.199307 4.621845 4.430334 4.740059 46 47 48 46 H 0.000000 47 H 1.773910 0.000000 48 H 1.771307 1.770546 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371438 0.0717719 0.0647736 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6255597822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.001948 0.000963 -0.000816 Rot= 1.000000 -0.000025 -0.000011 0.000053 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3372 2903. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 1276 221. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030795 A.U. after 8 cycles NFock= 8 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 -0.000007172 0.000033380 0.000011088 2 9 0.000017627 -0.000007428 -0.000010843 3 9 0.000034333 -0.000009225 -0.000019417 4 8 0.000010919 0.000002027 -0.000008211 5 7 0.000006580 0.000080467 -0.000019061 6 7 0.000010257 -0.000026686 0.000023918 7 7 0.000033467 0.000026783 -0.000021946 8 7 -0.000007881 0.000003517 0.000012326 9 7 0.000023811 0.000013330 0.000018151 10 6 -0.000041745 -0.000007390 0.000003637 11 6 -0.000002417 -0.000042726 0.000011554 12 6 -0.000017016 -0.000057559 -0.000010049 13 6 -0.000000640 0.000059654 -0.000031664 14 6 -0.000060283 -0.000051512 -0.000013371 15 6 0.000039331 0.000018375 0.000008254 16 6 0.000023837 -0.000004034 -0.000023294 17 6 -0.000005919 -0.000013962 -0.000027952 18 6 0.000022052 0.000000046 0.000011253 19 6 -0.000022117 -0.000037156 -0.000020772 20 6 0.000010637 -0.000003518 0.000006072 21 6 -0.000007139 0.000009237 -0.000031048 22 6 0.000039848 -0.000018883 0.000015527 23 6 -0.000011284 0.000024959 0.000005865 24 6 0.000024947 -0.000010817 0.000016541 25 6 -0.000033923 0.000009374 0.000000969 26 6 -0.000012411 -0.000011379 0.000019487 27 6 0.000002274 0.000008665 -0.000004309 28 6 -0.000041271 0.000014617 0.000045355 29 6 0.000001547 -0.000005480 -0.000007207 30 6 0.000001373 0.000000050 -0.000008569 31 6 -0.000015171 0.000002574 0.000038232 32 1 -0.000002658 0.000003144 -0.000002003 33 1 -0.000006530 0.000009265 0.000010683 34 1 0.000005818 -0.000006550 0.000018248 35 1 -0.000003850 -0.000007249 0.000002504 36 1 0.000002406 -0.000007702 -0.000007612 37 1 0.000001587 -0.000002992 -0.000006213 38 1 0.000007049 -0.000001230 -0.000009450 39 1 -0.000008871 0.000002792 0.000007351 40 1 -0.000005556 0.000003700 -0.000001515 41 1 0.000006881 -0.000005021 -0.000003453 42 1 -0.000003293 0.000004610 0.000000812 43 1 0.000001916 0.000001553 -0.000001197 44 1 -0.000001266 0.000006065 0.000002337 45 1 0.000010107 0.000001784 -0.000002187 46 1 -0.000010818 -0.000007250 -0.000006655 47 1 -0.000010273 -0.000002673 -0.000001870 48 1 0.000000897 0.000008455 0.000009705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080467 RMS 0.000019739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047271 RMS 0.000010325 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= -2.68D-07 DEPred=-3.63D-07 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.04D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00307 0.00384 0.00748 0.00943 Eigenvalues --- 0.01088 0.01208 0.01275 0.01586 0.01605 Eigenvalues --- 0.01716 0.01795 0.01806 0.01920 0.02047 Eigenvalues --- 0.02049 0.02124 0.02133 0.02153 0.02171 Eigenvalues --- 0.02174 0.02174 0.02202 0.02209 0.02217 Eigenvalues --- 0.02229 0.02235 0.02239 0.02253 0.02259 Eigenvalues --- 0.02279 0.02310 0.02421 0.02462 0.02490 Eigenvalues --- 0.02994 0.03810 0.04415 0.04609 0.05016 Eigenvalues --- 0.05452 0.05583 0.05648 0.05774 0.05874 Eigenvalues --- 0.07072 0.08047 0.08215 0.09531 0.12667 Eigenvalues --- 0.15680 0.15828 0.15966 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16016 0.16150 0.16418 0.16845 Eigenvalues --- 0.18717 0.19060 0.20716 0.22041 0.22072 Eigenvalues --- 0.22396 0.22913 0.23346 0.23519 0.23761 Eigenvalues --- 0.24232 0.24527 0.24723 0.24905 0.24992 Eigenvalues --- 0.24993 0.25031 0.25235 0.25623 0.26048 Eigenvalues --- 0.26389 0.28654 0.29468 0.29661 0.30041 Eigenvalues --- 0.31120 0.33396 0.33935 0.34369 0.34480 Eigenvalues --- 0.34536 0.34645 0.34796 0.34973 0.35246 Eigenvalues --- 0.35395 0.35443 0.35485 0.35530 0.35557 Eigenvalues --- 0.35688 0.35723 0.35948 0.36198 0.37062 Eigenvalues --- 0.38342 0.39370 0.41452 0.41806 0.42271 Eigenvalues --- 0.43095 0.43148 0.44550 0.45178 0.46129 Eigenvalues --- 0.46545 0.46685 0.46820 0.47064 0.47229 Eigenvalues --- 0.47607 0.47996 0.49287 0.50839 0.51373 Eigenvalues --- 0.52668 0.53324 0.53584 0.55650 0.58427 Eigenvalues --- 0.63073 0.64655 1.22249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.48604320D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93883 0.44396 -0.14128 -0.22649 -0.08508 RFO-DIIS coefs: 0.01332 0.03299 0.00471 0.01398 0.00507 Iteration 1 RMS(Cart)= 0.00090267 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29709 0.00000 0.00008 -0.00006 0.00002 3.29711 R2 3.23735 -0.00000 -0.00006 0.00004 -0.00001 3.23734 R3 2.57079 -0.00002 -0.00001 -0.00001 -0.00002 2.57076 R4 2.54261 0.00004 -0.00003 0.00005 0.00003 2.54264 R5 2.66001 0.00002 -0.00005 0.00006 0.00001 2.66002 R6 1.83896 0.00002 -0.00005 0.00006 0.00001 1.83897 R7 2.56792 0.00001 0.00005 -0.00005 -0.00001 2.56791 R8 2.55207 -0.00002 -0.00001 0.00000 -0.00001 2.55207 R9 2.73137 0.00003 0.00008 -0.00004 0.00004 2.73142 R10 2.50555 -0.00001 0.00000 -0.00001 -0.00001 2.50554 R11 2.56845 0.00001 0.00002 0.00000 0.00002 2.56847 R12 2.49791 0.00001 0.00008 -0.00007 0.00001 2.49792 R13 2.46849 0.00001 0.00001 0.00001 0.00002 2.46852 R14 2.60569 -0.00000 0.00004 -0.00004 0.00000 2.60569 R15 2.20880 0.00002 0.00002 -0.00000 0.00002 2.20882 R16 2.04331 -0.00000 0.00001 -0.00002 -0.00001 2.04330 R17 2.04508 -0.00000 -0.00003 0.00002 -0.00001 2.04507 R18 2.92921 -0.00002 0.00021 -0.00021 0.00000 2.92921 R19 2.06483 0.00000 -0.00008 0.00006 -0.00002 2.06481 R20 2.06450 -0.00000 -0.00005 0.00003 -0.00001 2.06449 R21 2.95360 0.00003 0.00016 -0.00003 0.00013 2.95373 R22 2.87281 -0.00005 0.00011 -0.00018 -0.00007 2.87274 R23 2.88885 -0.00002 -0.00001 -0.00005 -0.00006 2.88879 R24 2.83473 -0.00002 0.00008 -0.00011 -0.00003 2.83470 R25 2.06797 -0.00000 -0.00008 0.00006 -0.00002 2.06795 R26 2.06443 -0.00001 0.00000 -0.00001 -0.00001 2.06442 R27 2.06439 0.00001 -0.00006 0.00006 0.00000 2.06439 R28 2.06570 -0.00001 0.00003 -0.00004 -0.00001 2.06569 R29 2.59865 0.00001 -0.00000 0.00001 0.00001 2.59866 R30 2.04176 -0.00001 0.00002 -0.00003 -0.00001 2.04175 R31 2.76616 0.00001 -0.00002 0.00004 0.00002 2.76619 R32 2.69193 0.00001 -0.00011 0.00009 -0.00002 2.69191 R33 2.65295 -0.00002 0.00009 -0.00008 0.00000 2.65295 R34 2.65154 -0.00003 0.00014 -0.00013 0.00000 2.65154 R35 2.61429 0.00003 -0.00007 0.00010 0.00003 2.61432 R36 2.05183 -0.00000 -0.00003 0.00002 -0.00002 2.05181 R37 2.65353 -0.00003 0.00011 -0.00012 -0.00001 2.65352 R38 2.05002 -0.00001 0.00001 -0.00002 -0.00002 2.05000 R39 2.65086 -0.00001 0.00007 -0.00006 0.00000 2.65086 R40 2.61725 0.00003 -0.00007 0.00009 0.00002 2.61728 R41 2.05016 -0.00001 0.00002 -0.00004 -0.00002 2.05014 R42 2.04949 -0.00000 -0.00001 0.00000 -0.00000 2.04949 R43 2.63760 -0.00000 0.00003 -0.00002 0.00001 2.63760 R44 2.63836 -0.00001 0.00001 -0.00004 -0.00003 2.63834 R45 2.62066 -0.00002 0.00003 -0.00005 -0.00002 2.62064 R46 2.04574 0.00001 0.00001 0.00001 0.00002 2.04576 R47 2.62088 -0.00000 0.00004 -0.00003 0.00002 2.62090 R48 2.62830 -0.00000 -0.00005 0.00003 -0.00001 2.62828 R49 2.04803 0.00000 0.00001 -0.00000 0.00001 2.04804 R50 2.61800 0.00001 0.00001 0.00001 0.00002 2.61802 R51 2.04862 -0.00000 -0.00001 0.00001 -0.00001 2.04861 A1 1.55919 -0.00001 0.00009 -0.00010 -0.00002 1.55917 A2 1.86054 0.00001 -0.00018 0.00025 0.00007 1.86061 A3 1.91417 0.00001 -0.00012 0.00014 0.00002 1.91419 A4 2.10370 -0.00003 0.00004 -0.00013 -0.00009 2.10361 A5 2.26198 0.00002 0.00009 -0.00004 0.00006 2.26204 A6 1.77525 -0.00002 0.00026 -0.00030 -0.00004 1.77521 A7 1.77939 -0.00003 0.00020 -0.00025 -0.00005 1.77935 A8 1.95571 0.00001 -0.00007 0.00007 0.00000 1.95571 A9 2.02336 0.00003 -0.00029 0.00034 0.00005 2.02341 A10 2.11387 -0.00001 0.00014 -0.00016 -0.00002 2.11385 A11 2.14593 -0.00002 0.00016 -0.00018 -0.00003 2.14590 A12 1.93254 0.00001 -0.00005 0.00006 0.00001 1.93255 A13 2.14073 -0.00001 -0.00008 0.00004 -0.00004 2.14069 A14 2.20987 -0.00000 0.00013 -0.00010 0.00003 2.20990 A15 1.95778 0.00000 0.00000 -0.00003 -0.00003 1.95775 A16 1.90216 -0.00000 0.00014 -0.00012 0.00002 1.90218 A17 1.86142 -0.00001 0.00003 -0.00005 -0.00002 1.86140 A18 1.93066 0.00001 0.00000 0.00005 0.00005 1.93071 A19 1.91619 0.00000 0.00001 -0.00000 0.00001 1.91621 A20 1.89336 0.00000 -0.00020 0.00017 -0.00003 1.89333 A21 1.91623 -0.00001 0.00010 -0.00011 -0.00002 1.91621 A22 1.92786 0.00000 -0.00009 0.00010 0.00001 1.92787 A23 1.86379 -0.00000 -0.00003 0.00002 -0.00001 1.86378 A24 1.91209 0.00000 0.00006 -0.00003 0.00003 1.91212 A25 1.91180 0.00000 -0.00004 0.00002 -0.00003 1.91177 A26 1.93157 0.00000 -0.00000 0.00001 0.00001 1.93158 A27 1.93643 -0.00000 -0.00009 0.00005 -0.00003 1.93640 A28 1.93118 -0.00002 -0.00004 -0.00011 -0.00016 1.93103 A29 1.88247 0.00001 0.00004 -0.00001 0.00003 1.88251 A30 1.92247 0.00002 0.00024 -0.00007 0.00017 1.92264 A31 1.90452 -0.00001 -0.00008 0.00008 -0.00000 1.90451 A32 1.88542 0.00000 -0.00007 0.00006 -0.00001 1.88541 A33 1.92272 0.00002 -0.00002 0.00013 0.00011 1.92283 A34 1.93493 -0.00000 -0.00007 0.00003 -0.00005 1.93488 A35 1.93164 -0.00002 0.00006 -0.00014 -0.00008 1.93156 A36 1.89481 -0.00001 0.00002 -0.00001 0.00000 1.89481 A37 1.88986 0.00000 0.00004 -0.00001 0.00003 1.88989 A38 1.88869 0.00001 -0.00002 0.00000 -0.00002 1.88868 A39 1.98623 0.00000 -0.00004 0.00005 0.00001 1.98623 A40 2.13334 -0.00001 0.00003 -0.00004 -0.00001 2.13333 A41 2.16359 0.00001 0.00002 -0.00001 0.00001 2.16360 A42 1.93246 0.00002 -0.00012 0.00015 0.00003 1.93249 A43 2.10351 -0.00001 0.00004 -0.00006 -0.00002 2.10349 A44 2.24707 -0.00001 0.00008 -0.00009 -0.00001 2.24706 A45 1.99116 -0.00002 0.00014 -0.00017 -0.00002 1.99114 A46 2.08881 0.00001 -0.00007 0.00008 0.00001 2.08883 A47 2.20317 0.00001 -0.00008 0.00009 0.00001 2.20318 A48 2.11573 0.00001 -0.00005 0.00007 0.00002 2.11575 A49 2.09743 -0.00000 -0.00004 0.00003 -0.00001 2.09742 A50 2.07002 -0.00001 0.00009 -0.00010 -0.00001 2.07001 A51 2.11171 0.00001 -0.00005 0.00006 0.00001 2.11171 A52 2.09575 -0.00001 0.00009 -0.00009 -0.00000 2.09574 A53 2.07568 0.00000 -0.00004 0.00004 -0.00000 2.07567 A54 2.09306 0.00000 -0.00007 0.00006 -0.00001 2.09304 A55 2.10152 0.00000 -0.00006 0.00006 0.00000 2.10152 A56 2.08860 -0.00000 0.00013 -0.00012 0.00001 2.08861 A57 2.09647 0.00000 -0.00008 0.00007 -0.00001 2.09646 A58 2.09950 0.00000 -0.00008 0.00007 -0.00001 2.09949 A59 2.08721 -0.00001 0.00016 -0.00014 0.00002 2.08723 A60 2.09412 0.00000 -0.00011 0.00009 -0.00002 2.09410 A61 2.08867 -0.00001 0.00013 -0.00012 0.00001 2.08869 A62 2.10039 0.00000 -0.00002 0.00003 0.00001 2.10040 A63 2.11024 0.00001 -0.00002 0.00004 0.00002 2.11026 A64 2.07977 -0.00001 0.00007 -0.00010 -0.00003 2.07974 A65 2.09315 0.00000 -0.00005 0.00007 0.00001 2.09316 A66 2.10354 -0.00001 0.00004 -0.00004 0.00000 2.10355 A67 2.13640 0.00000 0.00002 -0.00004 -0.00001 2.13639 A68 2.04263 0.00001 -0.00006 0.00007 0.00001 2.04264 A69 2.09343 -0.00000 0.00005 -0.00004 0.00000 2.09344 A70 2.08802 0.00001 -0.00003 0.00005 0.00002 2.08804 A71 2.10169 -0.00000 -0.00001 -0.00001 -0.00002 2.10166 A72 2.07110 -0.00001 0.00002 -0.00003 -0.00001 2.07109 A73 2.07489 0.00000 0.00003 -0.00001 0.00002 2.07491 A74 2.13719 0.00001 -0.00005 0.00004 -0.00001 2.13718 A75 2.06312 -0.00000 0.00003 -0.00002 0.00001 2.06313 A76 2.09895 0.00001 -0.00002 0.00003 0.00000 2.09895 A77 2.12111 -0.00000 -0.00001 -0.00000 -0.00001 2.12111 A78 2.08094 0.00000 -0.00002 0.00001 -0.00000 2.08093 A79 2.12083 -0.00000 -0.00000 -0.00001 -0.00001 2.12082 A80 2.08142 0.00000 0.00002 -0.00000 0.00002 2.08143 A81 2.08159 0.00000 -0.00000 -0.00001 -0.00001 2.08158 A82 2.05243 0.00001 -0.00005 0.00006 0.00001 2.05245 A83 2.14906 -0.00001 0.00005 -0.00005 -0.00000 2.14905 A84 3.14020 -0.00000 0.00026 -0.00023 0.00003 3.14023 A85 3.14376 -0.00004 -0.00021 -0.00078 -0.00099 3.14277 D1 -0.00016 -0.00001 -0.00026 0.00008 -0.00018 -0.00034 D2 3.13346 -0.00001 0.00026 -0.00012 0.00013 3.13359 D3 0.00430 0.00001 0.00026 -0.00009 0.00018 0.00448 D4 -3.12058 0.00001 0.00022 -0.00007 0.00015 -3.12043 D5 1.19426 -0.00000 -0.00002 0.00002 -0.00000 1.19426 D6 -0.91627 -0.00000 -0.00011 0.00007 -0.00004 -0.91631 D7 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-0.00001 -0.00005 -0.00006 -0.00011 3.13886 D26 -0.00406 0.00001 0.00019 -0.00005 0.00014 -0.00392 D27 -3.13752 0.00000 -0.00035 0.00016 -0.00019 -3.13770 D28 0.00756 0.00000 0.00003 -0.00002 0.00000 0.00756 D29 3.13983 -0.00000 -0.00013 0.00009 -0.00004 3.13979 D30 0.95848 -0.00000 0.00056 -0.00004 0.00052 0.95900 D31 3.07850 -0.00000 0.00056 -0.00001 0.00054 3.07905 D32 -1.08289 0.00000 0.00056 -0.00001 0.00056 -1.08234 D33 3.08634 -0.00000 0.00075 -0.00019 0.00056 3.08689 D34 -1.07683 -0.00000 0.00074 -0.00016 0.00058 -1.07625 D35 1.04496 0.00000 0.00074 -0.00015 0.00059 1.04555 D36 -1.10783 0.00000 0.00051 0.00005 0.00056 -1.10727 D37 1.01219 0.00000 0.00050 0.00008 0.00058 1.01277 D38 3.13398 0.00001 0.00051 0.00008 0.00059 3.13457 D39 -1.01332 -0.00001 -0.00001 0.00004 0.00003 -1.01329 D40 1.12607 0.00000 0.00021 -0.00009 0.00011 1.12618 D41 -3.09833 -0.00000 0.00012 -0.00008 0.00003 -3.09830 D42 -3.12632 -0.00000 -0.00011 0.00013 0.00002 -3.12630 D43 -0.98693 0.00001 0.00010 0.00001 0.00011 -0.98683 D44 1.07186 -0.00000 0.00001 0.00002 0.00003 1.07188 D45 1.04701 -0.00001 -0.00010 0.00013 0.00003 1.04704 D46 -3.09678 0.00000 0.00011 -0.00000 0.00011 -3.09667 D47 -1.03800 -0.00001 0.00003 0.00001 0.00003 -1.03796 D48 -0.03420 0.00000 -0.00003 0.00000 -0.00002 -0.03422 D49 -3.13731 0.00000 -0.00018 0.00018 0.00000 -3.13731 D50 2.03991 -0.00000 0.00005 -0.00011 -0.00006 2.03985 D51 -1.06320 -0.00000 -0.00010 0.00007 -0.00003 -1.06323 D52 -2.13325 0.00000 0.00010 -0.00013 -0.00003 -2.13328 D53 1.04683 0.00000 -0.00005 0.00005 -0.00000 1.04682 D54 1.01338 -0.00000 0.00023 0.00017 0.00040 1.01378 D55 3.11114 0.00000 0.00019 0.00026 0.00045 3.11159 D56 -1.07609 -0.00001 0.00016 0.00019 0.00034 -1.07574 D57 -1.13105 0.00001 0.00018 0.00032 0.00051 -1.13055 D58 0.96670 0.00001 0.00014 0.00041 0.00055 0.96726 D59 3.06267 0.00001 0.00011 0.00034 0.00045 3.06311 D60 3.08513 0.00000 0.00018 0.00024 0.00042 3.08555 D61 -1.10030 0.00000 0.00015 0.00032 0.00047 -1.09983 D62 0.99567 -0.00000 0.00011 0.00025 0.00036 0.99603 D63 2.31050 -0.00001 -0.00123 0.00000 -0.00123 2.30927 D64 -0.83990 -0.00000 -0.00065 -0.00022 -0.00088 -0.84077 D65 -1.82518 -0.00001 -0.00120 -0.00006 -0.00126 -1.82644 D66 1.30761 -0.00000 -0.00063 -0.00028 -0.00091 1.30670 D67 0.25351 -0.00001 -0.00121 0.00004 -0.00117 0.25234 D68 -2.89688 0.00000 -0.00064 -0.00019 -0.00082 -2.89771 D69 -0.00757 -0.00001 -0.00022 0.00008 -0.00014 -0.00771 D70 -3.13913 -0.00001 -0.00006 -0.00004 -0.00009 -3.13922 D71 3.11557 -0.00000 -0.00017 0.00006 -0.00011 3.11546 D72 -0.01598 -0.00000 -0.00001 -0.00006 -0.00007 -0.01605 D73 3.00719 -0.00000 0.00039 -0.00025 0.00014 3.00733 D74 -0.13698 -0.00000 0.00035 -0.00020 0.00015 -0.13683 D75 -0.14495 -0.00000 0.00022 -0.00012 0.00009 -0.14486 D76 2.99407 -0.00000 0.00018 -0.00007 0.00010 2.99417 D77 3.13377 0.00000 -0.00001 0.00004 0.00002 3.13380 D78 -0.01924 0.00000 0.00006 -0.00001 0.00005 -0.01919 D79 -0.00529 0.00000 0.00003 -0.00001 0.00001 -0.00527 D80 3.12488 0.00000 0.00010 -0.00006 0.00004 3.12493 D81 -3.13514 -0.00000 0.00001 -0.00003 -0.00002 -3.13516 D82 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 D83 0.00395 -0.00000 -0.00003 0.00002 -0.00001 0.00394 D84 3.13918 0.00000 -0.00007 0.00005 -0.00001 3.13917 D85 0.00273 -0.00000 -0.00001 -0.00000 -0.00002 0.00272 D86 3.13914 -0.00000 0.00004 -0.00004 0.00001 3.13915 D87 -3.12757 -0.00000 -0.00009 0.00004 -0.00005 -3.12761 D88 0.00884 -0.00000 -0.00003 0.00001 -0.00002 0.00882 D89 3.14153 0.00000 0.00004 -0.00001 0.00002 3.14155 D90 0.00123 0.00000 0.00000 0.00001 0.00001 0.00125 D91 0.00508 0.00000 -0.00002 0.00002 0.00000 0.00508 D92 -3.13521 0.00000 -0.00005 0.00005 -0.00001 -3.13522 D93 3.14034 -0.00000 -0.00004 0.00002 -0.00002 3.14032 D94 0.00039 -0.00000 -0.00001 0.00000 -0.00000 0.00039 D95 -0.00255 -0.00000 -0.00000 -0.00000 -0.00001 -0.00256 D96 3.14068 -0.00000 0.00003 -0.00002 0.00001 3.14069 D97 -0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00007 D98 -3.13526 0.00000 0.00005 -0.00005 0.00001 -3.13525 D99 3.13986 -0.00000 -0.00002 0.00001 -0.00001 3.13985 D100 0.00468 -0.00000 0.00002 -0.00003 -0.00001 0.00467 D101 -3.10499 0.00000 0.00004 -0.00001 0.00003 -3.10496 D102 0.02621 0.00000 0.00005 0.00003 0.00009 0.02629 D103 0.00013 -0.00000 0.00018 -0.00018 0.00000 0.00014 D104 3.13133 0.00000 0.00020 -0.00014 0.00006 3.13139 D105 -0.02211 -0.00000 0.00016 -0.00021 -0.00005 -0.02216 D106 3.10392 0.00000 -0.00014 0.00012 -0.00002 3.10390 D107 -3.12648 0.00000 0.00001 -0.00004 -0.00003 -3.12651 D108 -0.00046 0.00000 -0.00029 0.00030 0.00001 -0.00046 D109 3.14056 0.00000 -0.00008 0.00009 0.00002 3.14057 D110 0.00054 -0.00000 0.00004 -0.00007 -0.00003 0.00051 D111 0.00945 -0.00000 -0.00010 0.00005 -0.00004 0.00941 D112 -3.13057 -0.00000 0.00002 -0.00011 -0.00008 -3.13066 D113 -3.14089 0.00000 -0.00004 0.00004 -0.00000 -3.14090 D114 -0.00077 -0.00000 0.00005 -0.00009 -0.00004 -0.00082 D115 -0.00087 0.00000 -0.00016 0.00020 0.00004 -0.00083 D116 3.13925 0.00000 -0.00007 0.00007 -0.00000 3.13925 D117 0.00053 -0.00000 0.00006 -0.00009 -0.00003 0.00051 D118 3.13986 -0.00000 0.00005 -0.00009 -0.00004 3.13982 D119 -3.13956 0.00000 -0.00004 0.00005 0.00001 -3.13955 D120 -0.00024 -0.00000 -0.00004 0.00004 -0.00000 -0.00024 D121 3.12639 0.00000 -0.00012 0.00016 0.00004 3.12643 D122 0.00012 -0.00000 0.00018 -0.00017 0.00001 0.00013 D123 -0.01299 0.00000 -0.00012 0.00017 0.00005 -0.01294 D124 -3.13925 -0.00000 0.00018 -0.00016 0.00002 -3.13923 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004332 0.000006 NO RMS Displacement 0.000903 0.000004 NO Predicted change in Energy=-1.028624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937723 8.032859 6.703957 2 9 0 -2.023127 10.801607 2.880519 3 9 0 2.344638 9.519729 -0.077124 4 8 0 1.115021 8.395012 4.412400 5 7 0 1.137856 11.174659 5.043554 6 7 0 2.200185 10.905085 5.846883 7 7 0 2.702264 12.567993 4.375780 8 7 0 -0.473161 7.344202 6.499260 9 7 0 3.682751 4.166282 12.060392 10 6 0 3.100589 11.770664 5.401921 11 6 0 1.462123 12.156804 4.175176 12 6 0 -0.067718 10.381980 5.129860 13 6 0 -0.037835 9.165383 4.169799 14 6 0 -1.324845 8.303115 4.377668 15 6 0 -1.317781 7.080632 3.459873 16 6 0 -1.448055 7.873755 5.809674 17 6 0 -2.168747 7.340420 8.069243 18 6 0 -0.857218 7.037728 7.787616 19 6 0 2.910906 4.658056 11.333314 20 6 0 0.107795 6.432797 8.707141 21 6 0 -0.195289 6.254210 10.066231 22 6 0 0.716887 5.673577 10.929194 23 6 0 1.968487 5.256363 10.448406 24 6 0 2.284245 5.434034 9.093226 25 6 0 1.362555 6.015110 8.238200 26 6 0 0.054713 9.653671 2.733141 27 6 0 1.167727 9.344616 1.949670 28 6 0 1.259901 9.832643 0.654873 29 6 0 0.277407 10.631353 0.088910 30 6 0 -0.837421 10.946806 0.858359 31 6 0 -0.927292 10.457734 2.151439 32 1 0 4.085023 11.830358 5.845170 33 1 0 0.767991 12.535629 3.436366 34 1 0 0.999726 7.990716 5.290045 35 1 0 -2.190101 8.927912 4.135827 36 1 0 -2.717646 7.181193 8.986153 37 1 0 -1.153155 6.582835 10.457890 38 1 0 0.473633 5.542217 11.978191 39 1 0 3.251175 5.112951 8.720492 40 1 0 1.605328 6.146682 7.189398 41 1 0 1.959195 8.731881 2.362086 42 1 0 0.386934 10.995264 -0.926048 43 1 0 -1.636443 11.568190 0.470199 44 1 0 -0.928672 11.019882 4.916022 45 1 0 -0.141424 10.035829 6.163424 46 1 0 -0.429299 6.473480 3.648027 47 1 0 -2.203061 6.462990 3.627809 48 1 0 -1.308400 7.386120 2.410355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808444 0.000000 3 F 8.723370 5.428465 0.000000 4 O 4.669809 4.241029 4.788818 0.000000 5 N 5.407234 3.848337 5.515112 2.850493 0.000000 6 N 5.948306 5.162014 6.085552 3.088007 1.358879 7 N 7.602454 5.261677 5.408157 4.464802 2.198790 8 N 2.567141 5.239402 7.478083 2.825156 4.403050 9 N 9.352673 12.682849 13.333013 9.108632 10.238645 10 C 7.219951 5.792151 5.971441 4.039389 2.082300 11 C 6.539136 3.957230 5.080852 3.785212 1.350496 12 C 4.029030 3.009858 5.803070 2.421086 1.445405 13 C 4.014215 2.877648 4.882427 1.407623 2.486540 14 C 2.843595 2.995248 5.898341 2.441843 3.841101 15 C 3.749004 3.831295 5.645605 2.924625 5.029836 16 C 1.744753 4.181265 7.193618 2.965374 4.262609 17 C 1.713126 6.238901 9.564692 5.026708 5.898288 18 C 2.548156 6.293309 8.846827 4.138119 5.350177 19 C 8.186983 11.555849 12.415902 8.067781 9.228808 20 C 3.980970 7.587942 9.575799 4.828001 6.080144 21 C 4.689287 8.697946 10.954565 6.185931 7.156492 22 C 6.064240 9.929025 11.772064 7.073423 8.067210 23 C 6.767622 10.195863 11.362419 6.856594 8.057828 24 C 6.303288 9.271571 10.039515 5.660796 7.118204 25 C 4.991753 7.942175 9.076974 4.512422 6.072660 26 C 5.229635 2.378423 3.627573 2.351252 2.970624 27 C 6.417061 3.629167 2.350250 2.639994 3.594728 28 C 7.579623 4.082972 1.345507 4.025765 4.590906 29 C 7.800518 3.621398 2.353024 4.939168 5.058067 30 C 6.861003 2.348640 3.610703 4.791125 4.633518 31 C 5.535998 1.360390 4.068399 3.679376 3.625347 32 H 8.029787 6.867095 6.591018 4.761863 3.123832 33 H 6.684640 3.332588 4.891429 4.268229 2.138245 34 H 4.183829 4.779598 5.740485 0.973143 3.196455 35 H 2.820523 2.261506 6.217962 3.359211 4.116689 36 H 2.445851 7.132217 10.641356 6.089491 6.808579 37 H 4.402188 8.716160 11.482440 6.706456 7.459800 38 H 6.757084 10.801048 12.831674 8.111165 8.958503 39 H 7.134055 9.710014 9.881273 5.821919 7.397993 40 H 4.942937 7.307562 8.045270 3.606537 5.486687 41 H 6.581814 4.517900 2.592106 2.242744 3.719144 42 H 8.834374 4.509529 2.594317 5.982512 6.019320 43 H 7.283656 2.558675 4.510516 5.760257 5.363504 44 H 4.019366 2.321368 6.156016 3.364559 2.076236 45 H 3.481861 3.860660 6.737307 2.708693 2.046362 46 H 4.250007 4.675686 5.554377 2.580984 5.148257 47 H 3.530850 4.406179 6.614510 3.918923 5.946921 48 H 4.637670 3.520999 4.907599 3.301367 5.222158 6 7 8 9 10 6 N 0.000000 7 N 2.276290 0.000000 8 N 4.500250 6.471513 0.000000 9 N 9.285319 11.428183 7.635245 0.000000 10 C 1.325876 1.359177 5.793911 10.124267 0.000000 11 C 2.214981 1.321843 5.683997 11.443612 2.082925 12 C 2.435394 3.608336 3.356745 10.036593 3.469961 13 C 3.293616 4.373594 2.988745 10.054613 4.260906 14 C 4.621112 5.865731 2.479120 10.060501 5.714671 15 C 5.718421 6.863730 3.165553 10.366662 6.729781 16 C 4.743416 6.427836 1.306283 8.896179 6.003527 17 C 6.060799 8.043379 2.310817 7.761730 7.382925 18 C 5.298170 7.409074 1.378872 6.863901 6.614867 19 C 8.344544 10.536504 6.483468 1.168859 9.263185 20 C 5.706183 7.945602 2.458233 5.400157 6.955151 21 C 6.720999 8.980029 3.740130 4.834803 7.940395 22 C 7.443032 9.717095 4.881753 3.513958 8.567804 23 C 7.289427 9.532846 5.090822 2.593353 8.317739 24 C 6.362248 8.562851 4.240364 3.516687 7.378688 25 C 5.507438 7.723561 2.856615 4.838453 6.647680 26 C 3.983024 4.266270 4.449264 11.413664 4.569618 27 C 4.323113 4.316361 5.233827 11.634741 4.641089 28 C 5.384351 4.838151 6.584277 12.963939 5.447801 29 C 6.076698 5.292236 7.243017 14.025331 6.123437 30 C 5.840733 5.246891 6.703074 13.852545 6.068824 31 C 4.861846 4.751270 5.366923 12.610401 5.339780 32 H 2.099702 2.148310 6.428878 9.875671 1.081269 33 H 3.243524 2.150571 6.154079 12.365906 3.144772 34 H 3.200737 4.968499 2.012356 8.225724 4.325986 35 H 5.109944 6.102704 3.322926 10.952728 6.138048 36 H 6.921520 8.924605 3.353941 7.713995 8.231757 37 H 7.154587 9.363677 4.088132 5.638593 8.400639 38 H 8.326719 10.588908 5.844848 3.492620 9.430895 39 H 6.550651 8.646126 4.876785 3.498195 7.440480 40 H 4.979819 7.095982 2.496089 5.653694 6.087698 41 H 4.113964 4.395779 4.995820 10.856910 4.447200 42 H 7.012033 5.995299 8.318967 15.038119 6.928807 43 H 6.638385 5.922630 7.452844 14.744987 6.841225 44 H 3.266409 3.983994 4.027996 10.921496 4.127314 45 H 2.517724 4.206434 2.732707 9.156971 3.755022 46 H 5.602524 6.890530 2.981546 9.643652 6.602759 47 H 6.636646 7.867194 3.466168 10.536893 7.710226 48 H 6.041772 6.841062 4.173551 11.331469 6.900210 11 12 13 14 15 11 C 0.000000 12 C 2.530184 0.000000 13 C 3.346416 1.550070 0.000000 14 C 4.760159 2.543195 1.563046 0.000000 15 C 5.831556 3.905178 2.547243 1.528680 0.000000 16 C 5.430030 2.942562 2.519170 1.500058 2.483462 17 C 7.179452 4.722858 4.803847 3.907260 4.694457 18 C 6.680869 4.344077 4.276320 3.667101 4.352392 19 C 10.467527 8.950885 8.962534 8.922391 9.259683 20 C 7.425440 5.331397 5.298652 4.928985 5.475928 21 C 8.502480 6.436033 6.577814 6.150908 6.751809 22 C 9.391718 7.511121 7.645373 7.348853 7.868318 23 C 9.339481 7.661920 7.663333 7.548682 7.935181 24 C 8.370110 6.761818 6.599633 6.594972 6.886258 25 C 7.364678 5.547704 5.332654 5.230755 5.581393 26 C 3.213401 2.507924 1.520189 2.536070 3.005397 27 C 3.598326 3.565958 2.532682 3.632192 3.685660 28 C 4.223169 4.699984 3.805793 4.783259 4.699578 29 C 4.519748 5.058900 4.347654 5.136277 5.149334 30 C 4.213463 4.376892 3.844273 4.428567 4.684647 31 C 3.562535 3.100902 2.556381 3.123544 3.642705 32 H 3.126508 4.455864 5.187188 6.622815 7.578907 33 H 1.082205 2.864356 3.542010 4.814580 5.840205 34 H 4.337399 2.623593 1.926480 2.516676 3.090084 35 H 4.875041 2.758065 2.165593 1.094315 2.151813 36 H 8.085337 5.669052 5.857957 4.943353 5.701710 37 H 8.796664 6.633218 6.888656 6.321230 7.017631 38 H 10.277009 8.403333 8.623219 8.284023 8.839549 39 H 8.571842 7.188210 6.924493 7.069459 7.240252 40 H 6.725148 4.997853 4.574989 4.598038 4.829719 41 H 3.906977 3.806806 2.728347 3.877026 3.830187 42 H 5.341133 6.103838 5.431072 6.189285 6.121005 43 H 4.865638 5.057710 4.692128 5.101580 5.401655 44 H 2.749063 1.092652 2.188517 2.797785 4.217756 45 H 3.320095 1.092478 2.177831 2.755306 4.174470 46 H 6.012947 4.195586 2.769807 2.163780 1.092445 47 H 6.793578 4.708962 3.504980 2.172466 1.092430 48 H 5.792221 4.232042 2.806378 2.170592 1.093115 16 17 18 19 20 16 C 0.000000 17 C 2.430945 0.000000 18 C 2.227169 1.375152 0.000000 19 C 7.736398 6.606974 5.695048 0.000000 20 C 3.590591 2.532457 1.463803 4.231302 0.000000 21 C 4.723412 3.010373 2.498827 3.715057 1.403880 22 C 5.978063 4.391420 3.769380 2.451186 2.425886 23 C 6.327822 5.207726 4.270559 1.424495 2.806808 24 C 5.537510 4.950958 3.761016 2.452109 2.425598 25 C 4.153532 3.775591 2.485189 3.717353 1.403136 26 C 3.858947 6.226467 5.763896 10.347801 6.787159 27 C 4.889314 7.252451 6.595738 10.632746 7.434082 28 C 6.143472 8.540473 7.947941 11.980454 8.816197 29 C 6.580935 8.972158 8.571557 13.002008 9.588042 30 C 5.859354 8.171615 7.955871 12.779788 9.103465 31 C 4.508972 6.802886 6.593015 11.518457 7.762007 32 H 6.802273 8.013469 7.153192 9.107150 7.289917 33 H 5.681243 7.555010 7.197333 11.358258 8.090827 34 H 2.505060 4.264510 3.254887 7.161029 3.859948 35 H 2.112734 4.241739 4.322608 9.800804 5.692349 36 H 3.490203 1.080447 2.217716 6.599695 2.936164 37 H 4.833151 2.703885 2.724861 4.581237 2.162782 38 H 6.868737 5.049315 4.644204 2.671685 3.409800 39 H 6.178808 5.895872 4.631838 2.673864 3.409254 40 H 3.769558 4.054970 2.686254 4.592665 2.151281 41 H 4.922560 7.179674 6.343400 9.898724 6.998085 42 H 7.647284 10.040152 9.650801 14.029347 10.662662 43 H 6.495717 8.712225 8.641578 13.654142 9.862142 44 H 3.311569 5.001902 4.910062 9.818188 6.040546 45 H 2.550880 3.873941 3.484103 8.060081 4.417516 46 H 2.769721 4.829536 4.199725 8.574169 5.087707 47 H 2.705703 4.527405 4.409718 9.422592 5.580375 48 H 3.436956 5.724098 5.407392 10.240316 6.524106 21 22 23 24 25 21 C 0.000000 22 C 1.383439 0.000000 23 C 2.413231 1.404182 0.000000 24 C 2.787027 2.425855 1.402777 0.000000 25 C 2.413658 2.788365 2.414096 1.385003 0.000000 26 C 8.086597 9.135366 9.084281 7.951530 6.727203 27 C 8.791302 9.711418 9.464859 8.220077 7.118229 28 C 10.173319 11.097494 10.833177 9.570938 8.490639 29 C 10.905492 11.928304 11.792770 10.588543 9.428583 30 C 10.354597 11.473644 11.498837 10.389826 9.144592 31 C 8.991628 10.131163 10.211731 9.150953 7.875847 32 H 8.199504 8.665887 8.299814 7.396325 6.852411 33 H 9.183640 10.160356 10.178291 9.204985 8.119624 34 H 5.220677 6.103207 5.918097 4.759286 3.567392 35 H 6.804237 8.074101 8.403736 7.536761 6.159159 36 H 2.896230 4.224255 5.272854 5.299334 4.308970 37 H 1.085771 2.132120 3.391794 3.872696 3.402666 38 H 2.147087 1.084814 2.157902 3.407791 3.873156 39 H 3.871899 3.408120 2.156744 1.084887 2.147879 40 H 3.395578 3.872883 3.397894 2.143211 1.084543 41 H 8.374635 9.181062 8.801584 7.502647 6.501196 42 H 11.985273 12.999076 12.838010 11.615202 10.475553 43 H 11.063414 12.234182 12.345011 11.285223 10.008623 44 H 7.055078 8.212739 8.498173 7.679425 6.429178 45 H 5.434652 6.517553 6.756929 5.970270 4.767896 46 H 6.426211 7.414107 7.312722 6.172031 4.948791 47 H 6.747445 7.903131 8.085685 7.146010 5.845504 48 H 7.818739 8.922175 8.937792 7.834444 6.555719 26 27 28 29 30 26 C 0.000000 27 C 1.395759 0.000000 28 C 2.409089 1.386782 0.000000 29 C 2.827970 2.431211 1.386920 0.000000 30 C 2.445998 2.789012 2.383594 1.390828 0.000000 31 C 1.396148 2.380934 2.722914 2.394884 1.385396 32 H 5.537697 5.464838 6.237898 7.005004 7.062535 33 H 3.051060 3.542967 3.909579 3.882319 3.427510 34 H 3.193153 3.608237 4.994517 5.877628 5.635016 35 H 2.744711 4.028391 4.983782 5.036650 4.080131 36 H 7.273189 8.323979 9.605274 10.001743 9.152929 37 H 8.400043 9.241415 10.605811 11.222867 10.549640 38 H 10.126722 10.747616 12.134393 12.934172 12.432984 39 H 8.166021 8.251775 9.554836 10.667721 10.609600 40 H 5.878913 6.154108 7.510370 8.502505 8.312055 41 H 2.148123 1.082567 2.148317 3.406425 3.871452 42 H 3.911510 3.406468 2.147806 1.083775 2.164602 43 H 3.412667 3.872529 3.381572 2.164686 1.084077 44 H 2.756547 4.000082 4.935259 4.990651 4.059347 45 H 3.457074 4.466249 5.687630 6.117989 5.427523 46 H 3.344383 3.698423 4.805865 5.518573 5.287669 47 H 4.009790 4.741533 5.673184 6.004313 5.444210 48 H 2.665344 3.190478 3.957696 4.293650 3.912671 31 32 33 34 35 31 C 0.000000 32 H 6.375818 0.000000 33 H 2.973663 4.159621 0.000000 34 H 4.432880 4.956821 4.913864 0.000000 35 H 2.805857 7.122024 4.717539 3.519310 0.000000 36 H 7.788094 8.817983 8.462847 5.304281 5.182180 37 H 9.168587 8.732251 9.403635 5.772664 6.822252 38 H 11.076549 9.497199 11.043424 7.141654 8.947686 39 H 9.443451 7.354342 9.443746 5.011839 8.073449 40 H 7.097913 6.345078 7.456878 2.715651 5.609351 41 H 3.369681 5.123630 4.128140 3.169046 4.516773 42 H 3.389256 7.760325 4.642045 6.931279 6.044636 43 H 2.136018 7.854567 3.938958 6.555808 4.551311 44 H 2.821158 5.163074 2.713953 3.610326 2.564419 45 H 4.109942 4.602660 3.809578 2.499500 3.087994 46 H 4.285097 7.341845 6.182876 2.653364 3.059838 47 H 4.445811 8.559517 6.763190 3.918522 2.516762 48 H 3.105977 7.787055 5.646374 3.739732 2.476242 36 37 38 39 40 36 H 0.000000 37 H 2.229725 0.000000 38 H 4.671487 2.457772 0.000000 39 H 6.322581 4.957544 4.302512 0.000000 40 H 4.794438 4.299127 4.957685 2.474199 0.000000 41 H 8.255649 8.935724 10.239645 7.429348 5.487388 42 H 11.065138 12.305911 14.009376 11.655953 9.531721 43 H 9.640343 11.173240 13.160496 11.559683 9.222227 44 H 5.873834 7.102822 9.046850 8.175387 5.944533 45 H 4.770080 5.602607 7.374439 6.502542 4.385115 46 H 5.850895 6.849099 8.430550 6.413021 4.097294 47 H 5.430696 6.911343 8.817108 7.583319 5.223868 48 H 6.728231 8.089017 9.905509 8.110171 5.732825 41 42 43 44 45 41 H 0.000000 42 H 4.290306 0.000000 43 H 4.955047 2.524243 0.000000 44 H 4.483003 5.988423 4.535078 0.000000 45 H 4.534650 7.173583 6.082436 1.773170 0.000000 46 H 3.529720 6.483435 6.124692 4.746257 4.370404 47 H 4.906556 6.927279 6.029479 4.903960 4.841990 48 H 3.534202 5.199198 4.621853 4.430213 4.740077 46 47 48 46 H 0.000000 47 H 1.773908 0.000000 48 H 1.771317 1.770532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371709 0.0717625 0.0647735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6358426676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000671 0.000286 -0.000151 Rot= 1.000000 -0.000005 -0.000006 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2736 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1276 221. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030804 A.U. after 7 cycles NFock= 7 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 -0.000002339 0.000013372 0.000005366 2 9 0.000011587 -0.000000025 -0.000006744 3 9 0.000024014 -0.000004361 -0.000015114 4 8 0.000004243 -0.000000487 0.000000361 5 7 -0.000015336 0.000060648 -0.000003996 6 7 0.000018501 -0.000012419 0.000010653 7 7 0.000020333 0.000013743 -0.000006016 8 7 -0.000011291 0.000005634 0.000003945 9 7 -0.000005081 -0.000010063 -0.000001744 10 6 -0.000019695 -0.000003234 0.000002928 11 6 -0.000005218 -0.000040950 0.000010836 12 6 -0.000006448 -0.000052716 -0.000017101 13 6 -0.000011070 0.000054695 -0.000022158 14 6 -0.000021053 -0.000031677 -0.000000637 15 6 0.000025594 0.000012258 0.000012327 16 6 0.000021701 -0.000005758 -0.000013215 17 6 -0.000003675 -0.000006363 -0.000016811 18 6 0.000014180 -0.000005005 0.000007111 19 6 0.000027117 0.000012540 0.000010254 20 6 0.000010813 -0.000004908 0.000004939 21 6 0.000002630 0.000006468 -0.000026620 22 6 0.000027946 -0.000014646 -0.000004365 23 6 -0.000022397 -0.000001169 -0.000001774 24 6 0.000004775 -0.000006234 0.000013160 25 6 -0.000027343 0.000009204 0.000004082 26 6 -0.000005518 -0.000015722 0.000007025 27 6 0.000007503 0.000001855 -0.000001859 28 6 -0.000040255 0.000012779 0.000035151 29 6 0.000013007 -0.000004391 -0.000010496 30 6 0.000000366 -0.000002716 0.000000317 31 6 -0.000016595 0.000003830 0.000021955 32 1 0.000001041 0.000004786 0.000000392 33 1 -0.000005537 0.000010886 0.000003695 34 1 0.000000989 -0.000005661 0.000006991 35 1 -0.000002941 -0.000001052 -0.000000319 36 1 0.000001862 -0.000005346 -0.000001684 37 1 -0.000003116 0.000000683 -0.000003181 38 1 0.000005673 -0.000002912 -0.000004137 39 1 -0.000003800 0.000000392 0.000005362 40 1 -0.000003212 0.000004053 -0.000003753 41 1 0.000002274 0.000001415 -0.000003425 42 1 -0.000003238 0.000003367 0.000002354 43 1 -0.000001315 0.000001659 -0.000001209 44 1 -0.000006105 0.000011035 -0.000004894 45 1 0.000008807 -0.000002836 0.000003458 46 1 -0.000006614 -0.000003337 -0.000004935 47 1 -0.000008205 -0.000006090 -0.000001379 48 1 0.000002439 0.000004774 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060648 RMS 0.000014294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029613 RMS 0.000006815 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= -8.99D-08 DEPred=-1.03D-07 R= 8.74D-01 Trust test= 8.74D-01 RLast= 3.62D-03 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00299 0.00368 0.00726 0.00949 Eigenvalues --- 0.01057 0.01195 0.01278 0.01522 0.01620 Eigenvalues --- 0.01730 0.01804 0.01879 0.02045 0.02048 Eigenvalues --- 0.02122 0.02130 0.02134 0.02150 0.02173 Eigenvalues --- 0.02174 0.02200 0.02206 0.02210 0.02217 Eigenvalues --- 0.02231 0.02236 0.02244 0.02256 0.02259 Eigenvalues --- 0.02310 0.02407 0.02410 0.02487 0.02659 Eigenvalues --- 0.03173 0.04360 0.04592 0.04995 0.05188 Eigenvalues --- 0.05479 0.05577 0.05659 0.05805 0.06007 Eigenvalues --- 0.07098 0.08219 0.08362 0.09505 0.12674 Eigenvalues --- 0.15305 0.15751 0.15974 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16011 0.16017 0.16135 0.16349 0.16841 Eigenvalues --- 0.18749 0.18948 0.20563 0.22039 0.22368 Eigenvalues --- 0.22464 0.23008 0.23365 0.23496 0.23687 Eigenvalues --- 0.24348 0.24535 0.24760 0.24937 0.24988 Eigenvalues --- 0.24997 0.25052 0.25251 0.25886 0.26086 Eigenvalues --- 0.26324 0.28700 0.29401 0.29664 0.30016 Eigenvalues --- 0.31339 0.32869 0.33695 0.34384 0.34483 Eigenvalues --- 0.34529 0.34586 0.34801 0.34994 0.35264 Eigenvalues --- 0.35392 0.35432 0.35453 0.35505 0.35538 Eigenvalues --- 0.35673 0.35762 0.35954 0.36127 0.36809 Eigenvalues --- 0.38025 0.39366 0.41465 0.41983 0.42273 Eigenvalues --- 0.43076 0.43203 0.44590 0.45179 0.46420 Eigenvalues --- 0.46549 0.46678 0.46880 0.47003 0.47260 Eigenvalues --- 0.47613 0.48020 0.49331 0.50413 0.51605 Eigenvalues --- 0.52410 0.53213 0.53635 0.55450 0.58550 Eigenvalues --- 0.63197 0.65128 1.22443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.36687261D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44931 -0.17890 -0.12312 -0.13074 -0.13536 RFO-DIIS coefs: 0.09893 0.05535 -0.02788 -0.00757 0.00000 Iteration 1 RMS(Cart)= 0.00087221 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29711 0.00000 0.00002 -0.00001 0.00001 3.29712 R2 3.23734 -0.00000 -0.00002 0.00001 -0.00001 3.23732 R3 2.57076 -0.00001 -0.00002 -0.00001 -0.00003 2.57073 R4 2.54264 0.00003 0.00001 0.00004 0.00005 2.54269 R5 2.66002 0.00001 0.00002 -0.00000 0.00001 2.66003 R6 1.83897 0.00001 -0.00001 0.00002 0.00001 1.83899 R7 2.56791 0.00002 -0.00005 0.00007 0.00002 2.56793 R8 2.55207 -0.00002 0.00003 -0.00006 -0.00003 2.55204 R9 2.73142 0.00002 0.00005 0.00002 0.00006 2.73148 R10 2.50554 -0.00000 -0.00001 0.00000 -0.00001 2.50554 R11 2.56847 0.00000 0.00003 -0.00002 0.00002 2.56849 R12 2.49792 0.00001 -0.00004 0.00006 0.00003 2.49795 R13 2.46852 -0.00000 0.00002 -0.00001 0.00001 2.46853 R14 2.60569 -0.00000 -0.00001 0.00000 -0.00000 2.60569 R15 2.20882 -0.00000 0.00002 -0.00001 0.00001 2.20884 R16 2.04330 0.00000 -0.00003 0.00003 0.00000 2.04330 R17 2.04507 0.00000 -0.00002 0.00002 -0.00000 2.04507 R18 2.92921 -0.00002 0.00004 -0.00007 -0.00004 2.92917 R19 2.06481 0.00001 -0.00004 0.00004 0.00000 2.06482 R20 2.06449 0.00000 -0.00002 0.00001 -0.00000 2.06448 R21 2.95373 0.00001 0.00007 0.00005 0.00012 2.95385 R22 2.87274 -0.00003 -0.00001 -0.00009 -0.00010 2.87265 R23 2.88879 -0.00001 -0.00005 -0.00003 -0.00008 2.88871 R24 2.83470 -0.00001 -0.00008 0.00003 -0.00005 2.83465 R25 2.06795 0.00000 -0.00004 0.00003 -0.00001 2.06794 R26 2.06442 -0.00001 -0.00000 -0.00001 -0.00002 2.06440 R27 2.06439 0.00001 -0.00002 0.00003 0.00002 2.06441 R28 2.06569 -0.00000 -0.00001 -0.00001 -0.00001 2.06567 R29 2.59866 0.00000 0.00003 -0.00002 0.00001 2.59867 R30 2.04175 -0.00000 -0.00001 0.00000 -0.00001 2.04174 R31 2.76619 -0.00000 0.00003 -0.00002 0.00001 2.76620 R32 2.69191 0.00002 -0.00005 0.00006 0.00001 2.69191 R33 2.65295 -0.00002 0.00003 -0.00005 -0.00002 2.65293 R34 2.65154 -0.00003 0.00004 -0.00007 -0.00003 2.65152 R35 2.61432 0.00002 0.00001 0.00003 0.00004 2.61436 R36 2.05181 0.00000 -0.00003 0.00002 -0.00001 2.05180 R37 2.65352 -0.00002 0.00002 -0.00005 -0.00003 2.65349 R38 2.05000 -0.00000 -0.00001 -0.00000 -0.00002 2.04998 R39 2.65086 -0.00001 0.00002 -0.00003 -0.00001 2.65086 R40 2.61728 0.00002 0.00001 0.00003 0.00003 2.61731 R41 2.05014 -0.00001 -0.00001 -0.00001 -0.00002 2.05012 R42 2.04949 0.00000 -0.00001 0.00001 0.00000 2.04949 R43 2.63760 -0.00000 0.00001 -0.00001 0.00000 2.63761 R44 2.63834 -0.00000 -0.00002 0.00000 -0.00002 2.63831 R45 2.62064 -0.00001 -0.00001 -0.00002 -0.00003 2.62061 R46 2.04576 0.00000 0.00002 -0.00000 0.00001 2.04577 R47 2.62090 -0.00001 0.00003 -0.00002 0.00000 2.62090 R48 2.62828 0.00000 -0.00003 0.00002 -0.00001 2.62828 R49 2.04804 -0.00000 0.00001 -0.00001 0.00000 2.04804 R50 2.61802 0.00001 0.00002 0.00001 0.00002 2.61804 R51 2.04861 0.00000 -0.00001 0.00001 -0.00000 2.04861 A1 1.55917 -0.00001 -0.00004 0.00002 -0.00002 1.55915 A2 1.86061 0.00000 0.00010 -0.00003 0.00007 1.86068 A3 1.91419 -0.00000 0.00009 -0.00010 -0.00000 1.91419 A4 2.10361 -0.00001 -0.00013 0.00005 -0.00008 2.10353 A5 2.26204 0.00001 0.00003 0.00002 0.00006 2.26210 A6 1.77521 -0.00001 -0.00015 0.00014 -0.00001 1.77520 A7 1.77935 -0.00001 -0.00012 0.00008 -0.00003 1.77931 A8 1.95571 0.00001 -0.00006 0.00007 0.00001 1.95572 A9 2.02341 0.00001 0.00017 -0.00014 0.00002 2.02344 A10 2.11385 -0.00000 -0.00010 0.00010 0.00000 2.11385 A11 2.14590 -0.00001 -0.00007 0.00004 -0.00003 2.14587 A12 1.93255 0.00001 0.00001 0.00002 0.00002 1.93257 A13 2.14069 -0.00000 -0.00004 0.00000 -0.00003 2.14065 A14 2.20990 -0.00001 0.00003 -0.00002 0.00001 2.20991 A15 1.95775 0.00001 0.00000 0.00001 0.00001 1.95776 A16 1.90218 -0.00001 0.00006 -0.00006 -0.00000 1.90218 A17 1.86140 -0.00001 0.00000 -0.00007 -0.00007 1.86133 A18 1.93071 0.00000 0.00006 0.00000 0.00006 1.93077 A19 1.91621 -0.00000 -0.00003 0.00002 -0.00002 1.91619 A20 1.89333 0.00001 -0.00009 0.00010 0.00001 1.89334 A21 1.91621 -0.00000 -0.00004 -0.00000 -0.00005 1.91617 A22 1.92787 -0.00000 -0.00012 0.00005 -0.00007 1.92781 A23 1.86378 -0.00000 0.00011 -0.00012 -0.00001 1.86377 A24 1.91212 -0.00000 -0.00003 0.00006 0.00003 1.91215 A25 1.91177 0.00001 0.00002 0.00003 0.00005 1.91182 A26 1.93158 0.00000 0.00006 -0.00003 0.00003 1.93161 A27 1.93640 0.00000 -0.00005 0.00001 -0.00004 1.93636 A28 1.93103 -0.00001 -0.00042 0.00023 -0.00019 1.93084 A29 1.88251 0.00000 0.00016 -0.00013 0.00003 1.88254 A30 1.92264 0.00001 0.00020 -0.00004 0.00016 1.92280 A31 1.90451 -0.00000 0.00006 -0.00003 0.00002 1.90454 A32 1.88541 0.00000 0.00006 -0.00004 0.00002 1.88543 A33 1.92283 0.00001 0.00010 0.00003 0.00014 1.92296 A34 1.93488 0.00000 -0.00007 0.00003 -0.00003 1.93485 A35 1.93156 -0.00001 -0.00005 -0.00005 -0.00011 1.93146 A36 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A37 1.88989 -0.00000 0.00004 -0.00001 0.00002 1.88991 A38 1.88868 0.00000 -0.00002 0.00000 -0.00001 1.88866 A39 1.98623 0.00000 0.00006 -0.00005 0.00001 1.98624 A40 2.13333 -0.00001 0.00005 -0.00005 -0.00000 2.13333 A41 2.16360 0.00001 -0.00011 0.00011 -0.00000 2.16360 A42 1.93249 0.00001 0.00003 0.00001 0.00004 1.93253 A43 2.10349 -0.00000 -0.00004 0.00002 -0.00002 2.10347 A44 2.24706 -0.00001 0.00001 -0.00003 -0.00001 2.24705 A45 1.99114 -0.00001 0.00001 -0.00004 -0.00003 1.99111 A46 2.08883 0.00000 -0.00002 0.00003 0.00001 2.08884 A47 2.20318 0.00001 0.00000 0.00002 0.00002 2.20319 A48 2.11575 0.00001 0.00002 0.00001 0.00003 2.11578 A49 2.09742 -0.00000 -0.00003 0.00001 -0.00002 2.09740 A50 2.07001 -0.00000 0.00001 -0.00002 -0.00002 2.07000 A51 2.11171 0.00000 -0.00000 0.00001 0.00001 2.11172 A52 2.09574 -0.00001 0.00002 -0.00004 -0.00001 2.09573 A53 2.07567 0.00000 -0.00002 0.00003 0.00001 2.07568 A54 2.09304 0.00000 -0.00003 0.00003 0.00000 2.09304 A55 2.10152 0.00000 -0.00001 0.00002 0.00001 2.10152 A56 2.08861 -0.00001 0.00004 -0.00005 -0.00001 2.08860 A57 2.09646 0.00001 -0.00003 0.00003 0.00000 2.09646 A58 2.09949 0.00000 -0.00003 0.00003 0.00000 2.09950 A59 2.08723 -0.00001 0.00006 -0.00006 -0.00000 2.08723 A60 2.09410 0.00000 -0.00005 0.00004 -0.00001 2.09409 A61 2.08869 -0.00001 0.00004 -0.00005 -0.00001 2.08868 A62 2.10040 0.00000 0.00000 0.00001 0.00002 2.10042 A63 2.11026 0.00000 0.00001 0.00000 0.00002 2.11028 A64 2.07974 -0.00001 -0.00002 -0.00003 -0.00005 2.07970 A65 2.09316 0.00000 0.00000 0.00003 0.00003 2.09319 A66 2.10355 -0.00001 0.00002 -0.00004 -0.00001 2.10353 A67 2.13639 0.00000 -0.00001 0.00001 -0.00000 2.13639 A68 2.04264 0.00001 -0.00001 0.00003 0.00001 2.04266 A69 2.09344 -0.00000 0.00002 -0.00003 -0.00001 2.09343 A70 2.08804 0.00001 0.00002 0.00002 0.00004 2.08807 A71 2.10166 -0.00000 -0.00003 0.00001 -0.00003 2.10164 A72 2.07109 -0.00001 -0.00001 -0.00001 -0.00002 2.07108 A73 2.07491 -0.00000 0.00003 -0.00002 0.00000 2.07492 A74 2.13718 0.00001 -0.00002 0.00003 0.00001 2.13719 A75 2.06313 -0.00000 0.00001 -0.00002 -0.00001 2.06312 A76 2.09895 0.00001 -0.00001 0.00002 0.00002 2.09897 A77 2.12111 -0.00000 -0.00001 -0.00000 -0.00001 2.12110 A78 2.08093 0.00000 -0.00001 0.00001 0.00000 2.08094 A79 2.12082 -0.00000 -0.00001 -0.00001 -0.00002 2.12080 A80 2.08143 0.00000 0.00002 -0.00000 0.00002 2.08145 A81 2.08158 0.00001 -0.00001 0.00002 0.00000 2.08159 A82 2.05245 0.00000 -0.00000 0.00002 0.00001 2.05246 A83 2.14905 -0.00001 0.00002 -0.00003 -0.00002 2.14904 A84 3.14023 -0.00001 0.00010 -0.00015 -0.00005 3.14019 A85 3.14277 0.00002 -0.00040 0.00091 0.00050 3.14327 D1 -0.00034 -0.00001 -0.00025 -0.00004 -0.00029 -0.00063 D2 3.13359 -0.00000 0.00040 -0.00030 0.00011 3.13370 D3 0.00448 0.00001 0.00019 0.00008 0.00027 0.00475 D4 -3.12043 0.00000 0.00017 0.00002 0.00019 -3.12025 D5 1.19426 -0.00000 0.00016 -0.00004 0.00012 1.19438 D6 -0.91631 0.00000 0.00030 -0.00015 0.00015 -0.91616 D7 -3.01774 0.00000 0.00023 -0.00007 0.00015 -3.01759 D8 0.00945 0.00000 0.00010 -0.00003 0.00007 0.00952 D9 3.07139 -0.00000 0.00012 -0.00030 -0.00018 3.07122 D10 -0.01176 -0.00000 -0.00006 0.00001 -0.00005 -0.01181 D11 3.14025 0.00000 0.00006 0.00005 0.00012 3.14037 D12 -3.06428 0.00000 -0.00008 0.00031 0.00023 -3.06405 D13 0.08773 0.00001 0.00005 0.00035 0.00040 0.08813 D14 -1.57542 0.00001 0.00026 0.00009 0.00035 -1.57507 D15 2.56367 0.00000 0.00015 0.00011 0.00027 2.56394 D16 0.52300 0.00000 0.00022 0.00007 0.00029 0.52329 D17 1.46878 -0.00000 0.00029 -0.00025 0.00004 1.46882 D18 -0.67531 -0.00001 0.00018 -0.00022 -0.00004 -0.67535 D19 -2.71599 -0.00000 0.00025 -0.00026 -0.00001 -2.71600 D20 -0.00456 -0.00000 -0.00012 0.00005 -0.00007 -0.00463 D21 3.12927 -0.00000 0.00003 -0.00003 -0.00000 3.12927 D22 -0.00212 0.00000 0.00008 -0.00004 0.00004 -0.00208 D23 -3.13579 -0.00000 -0.00007 0.00004 -0.00002 -3.13582 D24 0.00820 0.00000 -0.00001 0.00002 0.00001 0.00821 D25 3.13886 -0.00000 -0.00014 -0.00003 -0.00017 3.13869 D26 -0.00392 0.00000 0.00023 -0.00001 0.00022 -0.00370 D27 -3.13770 0.00000 -0.00044 0.00025 -0.00018 -3.13789 D28 0.00756 0.00000 -0.00008 0.00007 -0.00001 0.00755 D29 3.13979 -0.00000 -0.00008 0.00002 -0.00007 3.13973 D30 0.95900 -0.00000 0.00053 -0.00024 0.00028 0.95928 D31 3.07905 -0.00001 0.00033 -0.00014 0.00019 3.07924 D32 -1.08234 -0.00000 0.00040 -0.00012 0.00028 -1.08205 D33 3.08689 0.00000 0.00064 -0.00031 0.00033 3.08722 D34 -1.07625 -0.00001 0.00045 -0.00021 0.00024 -1.07601 D35 1.04555 0.00000 0.00052 -0.00018 0.00033 1.04589 D36 -1.10727 0.00001 0.00054 -0.00017 0.00037 -1.10691 D37 1.01277 -0.00000 0.00035 -0.00007 0.00028 1.01304 D38 3.13457 0.00000 0.00042 -0.00005 0.00037 3.13494 D39 -1.01329 -0.00000 0.00008 0.00004 0.00012 -1.01317 D40 1.12618 0.00000 0.00001 0.00016 0.00016 1.12634 D41 -3.09830 -0.00000 -0.00006 0.00016 0.00010 -3.09820 D42 -3.12630 0.00000 0.00022 -0.00003 0.00020 -3.12610 D43 -0.98683 0.00001 0.00016 0.00009 0.00024 -0.98658 D44 1.07188 0.00000 0.00008 0.00009 0.00018 1.07206 D45 1.04704 -0.00000 0.00018 -0.00009 0.00009 1.04713 D46 -3.09667 -0.00000 0.00011 0.00002 0.00014 -3.09654 D47 -1.03796 -0.00000 0.00004 0.00003 0.00007 -1.03789 D48 -0.03422 -0.00000 0.00013 -0.00009 0.00004 -0.03418 D49 -3.13731 0.00000 0.00017 -0.00005 0.00011 -3.13720 D50 2.03985 -0.00000 0.00015 -0.00014 0.00001 2.03986 D51 -1.06323 0.00000 0.00019 -0.00011 0.00008 -1.06315 D52 -2.13328 0.00000 0.00017 -0.00006 0.00011 -2.13317 D53 1.04682 0.00001 0.00021 -0.00003 0.00018 1.04700 D54 1.01378 -0.00000 0.00019 0.00031 0.00050 1.01428 D55 3.11159 0.00000 0.00021 0.00035 0.00056 3.11215 D56 -1.07574 -0.00000 0.00011 0.00034 0.00045 -1.07529 D57 -1.13055 0.00001 0.00062 0.00004 0.00066 -1.12989 D58 0.96726 0.00001 0.00064 0.00008 0.00072 0.96798 D59 3.06311 0.00000 0.00054 0.00007 0.00061 3.06372 D60 3.08555 -0.00000 0.00039 0.00014 0.00053 3.08608 D61 -1.09983 0.00000 0.00041 0.00018 0.00059 -1.09924 D62 0.99603 -0.00000 0.00031 0.00017 0.00048 0.99651 D63 2.30927 -0.00000 -0.00136 -0.00011 -0.00146 2.30781 D64 -0.84077 -0.00000 -0.00063 -0.00039 -0.00102 -0.84180 D65 -1.82644 -0.00001 -0.00157 0.00003 -0.00153 -1.82797 D66 1.30670 -0.00000 -0.00084 -0.00025 -0.00109 1.30561 D67 0.25234 -0.00000 -0.00134 -0.00006 -0.00140 0.25094 D68 -2.89771 0.00000 -0.00062 -0.00034 -0.00096 -2.89867 D69 -0.00771 -0.00001 -0.00011 -0.00010 -0.00021 -0.00792 D70 -3.13922 -0.00000 -0.00011 -0.00004 -0.00015 -3.13937 D71 3.11546 -0.00000 -0.00009 -0.00003 -0.00012 3.11534 D72 -0.01605 -0.00000 -0.00008 0.00003 -0.00005 -0.01610 D73 3.00733 -0.00000 0.00031 -0.00020 0.00011 3.00744 D74 -0.13683 -0.00000 0.00034 -0.00023 0.00011 -0.13671 D75 -0.14486 -0.00000 0.00030 -0.00026 0.00004 -0.14481 D76 2.99417 -0.00000 0.00034 -0.00029 0.00005 2.99422 D77 3.13380 -0.00000 0.00004 -0.00003 0.00001 3.13381 D78 -0.01919 -0.00000 0.00009 -0.00005 0.00004 -0.01915 D79 -0.00527 -0.00000 0.00001 0.00000 0.00001 -0.00526 D80 3.12493 -0.00000 0.00006 -0.00002 0.00003 3.12496 D81 -3.13516 0.00000 -0.00004 0.00003 -0.00001 -3.13517 D82 0.00007 0.00000 -0.00004 0.00003 -0.00000 0.00007 D83 0.00394 0.00000 -0.00000 0.00000 -0.00000 0.00393 D84 3.13917 0.00000 -0.00000 0.00000 0.00000 3.13917 D85 0.00272 0.00000 -0.00000 0.00001 0.00001 0.00272 D86 3.13915 -0.00000 0.00002 -0.00002 -0.00001 3.13914 D87 -3.12761 0.00000 -0.00005 0.00003 -0.00002 -3.12763 D88 0.00882 -0.00000 -0.00003 0.00000 -0.00003 0.00879 D89 3.14155 -0.00000 -0.00000 -0.00004 -0.00005 3.14150 D90 0.00125 -0.00000 -0.00000 -0.00002 -0.00003 0.00122 D91 0.00508 -0.00000 -0.00003 -0.00001 -0.00004 0.00505 D92 -3.13522 0.00000 -0.00002 0.00001 -0.00002 -3.13524 D93 3.14032 0.00000 0.00001 0.00005 0.00005 3.14038 D94 0.00039 0.00000 0.00001 0.00003 0.00004 0.00044 D95 -0.00256 0.00000 0.00001 0.00003 0.00003 -0.00253 D96 3.14069 0.00000 0.00001 0.00001 0.00002 3.14072 D97 -0.00007 -0.00000 -0.00000 -0.00002 -0.00002 -0.00009 D98 -3.13525 -0.00000 -0.00000 -0.00002 -0.00002 -3.13528 D99 3.13985 -0.00000 -0.00001 0.00000 -0.00001 3.13984 D100 0.00467 -0.00000 -0.00001 -0.00000 -0.00001 0.00466 D101 -3.10496 0.00000 0.00006 -0.00003 0.00004 -3.10492 D102 0.02629 0.00000 0.00013 -0.00004 0.00009 0.02638 D103 0.00014 -0.00000 0.00003 -0.00006 -0.00003 0.00011 D104 3.13139 -0.00000 0.00009 -0.00007 0.00002 3.13141 D105 -0.02216 0.00000 0.00005 -0.00006 -0.00000 -0.02216 D106 3.10390 -0.00000 -0.00008 0.00006 -0.00002 3.10388 D107 -3.12651 0.00000 0.00009 -0.00002 0.00007 -3.12644 D108 -0.00046 0.00000 -0.00004 0.00010 0.00006 -0.00040 D109 3.14057 0.00000 0.00002 -0.00001 0.00001 3.14058 D110 0.00051 -0.00000 -0.00002 -0.00001 -0.00002 0.00049 D111 0.00941 -0.00000 -0.00004 -0.00000 -0.00004 0.00936 D112 -3.13066 -0.00000 -0.00008 0.00001 -0.00007 -3.13073 D113 -3.14090 0.00000 -0.00002 0.00004 0.00002 -3.14087 D114 -0.00082 -0.00000 -0.00005 0.00002 -0.00004 -0.00085 D115 -0.00083 0.00000 0.00002 0.00003 0.00005 -0.00078 D116 3.13925 -0.00000 -0.00001 0.00001 -0.00001 3.13924 D117 0.00051 -0.00000 -0.00003 0.00001 -0.00003 0.00048 D118 3.13982 -0.00000 -0.00007 -0.00000 -0.00007 3.13975 D119 -3.13955 0.00000 0.00000 0.00003 0.00003 -3.13952 D120 -0.00024 -0.00000 -0.00003 0.00002 -0.00001 -0.00025 D121 3.12643 -0.00000 -0.00008 0.00005 -0.00004 3.12639 D122 0.00013 -0.00000 0.00005 -0.00007 -0.00003 0.00011 D123 -0.01294 -0.00000 -0.00005 0.00005 0.00000 -0.01293 D124 -3.13923 -0.00000 0.00008 -0.00006 0.00001 -3.13922 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004242 0.000006 NO RMS Displacement 0.000872 0.000004 NO Predicted change in Energy=-6.062651D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937011 8.034673 6.704510 2 9 0 -2.023189 10.801301 2.880245 3 9 0 2.345180 9.519885 -0.076714 4 8 0 1.115154 8.395368 4.412653 5 7 0 1.137168 11.175225 5.043405 6 7 0 2.199769 10.905752 5.846429 7 7 0 2.701148 12.568945 4.375375 8 7 0 -0.473088 7.343846 6.499206 9 7 0 3.682106 4.164352 12.060028 10 6 0 3.099864 11.771592 5.401357 11 6 0 1.461032 12.157498 4.175046 12 6 0 -0.068118 10.382060 5.129832 13 6 0 -0.037851 9.165455 4.169823 14 6 0 -1.324685 8.302788 4.377612 15 6 0 -1.317011 7.080192 3.460043 16 6 0 -1.447822 7.873844 5.809723 17 6 0 -2.168190 7.341871 8.069689 18 6 0 -0.856958 7.038118 7.787794 19 6 0 2.910581 4.656844 11.333084 20 6 0 0.107884 6.432759 8.707228 21 6 0 -0.194911 6.254746 10.066446 22 6 0 0.717133 5.673708 10.929311 23 6 0 1.968291 5.255510 10.448276 24 6 0 2.283759 5.432572 9.092954 25 6 0 1.362201 6.014067 8.238041 26 6 0 0.054792 9.653627 2.733186 27 6 0 1.167979 9.344712 1.949901 28 6 0 1.260258 9.832680 0.655106 29 6 0 0.277708 10.631174 0.088933 30 6 0 -0.837267 10.946511 0.858208 31 6 0 -0.927244 10.457517 2.151323 32 1 0 4.084402 11.831441 5.844355 33 1 0 0.766578 12.536325 3.436541 34 1 0 0.999823 7.990972 5.290255 35 1 0 -2.190104 8.927251 4.135524 36 1 0 -2.716953 7.183290 8.986787 37 1 0 -1.152441 6.584120 10.458286 38 1 0 0.474109 5.542804 11.978408 39 1 0 3.250341 5.110706 8.720029 40 1 0 1.604717 6.145204 7.189125 41 1 0 1.959488 8.732092 2.362426 42 1 0 0.387320 10.995058 -0.926027 43 1 0 -1.636302 11.567778 0.469890 44 1 0 -0.929344 11.019642 4.916126 45 1 0 -0.141514 10.035900 6.163413 46 1 0 -0.428671 6.473015 3.648730 47 1 0 -2.202420 6.462595 3.627520 48 1 0 -1.307051 7.385622 2.410520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807733 0.000000 3 F 8.723095 5.428470 0.000000 4 O 4.669341 4.240989 4.788729 0.000000 5 N 5.405670 3.847979 5.514986 2.850603 0.000000 6 N 5.946924 5.161640 6.084849 3.087738 1.358890 7 N 7.600877 5.261116 5.407825 4.464920 2.198807 8 N 2.567159 5.239627 7.478002 2.825229 4.403606 9 N 9.352735 12.683370 13.333027 9.108956 10.240216 10 C 7.218492 5.791644 5.970678 4.039244 2.082296 11 C 6.537481 3.956713 5.080963 3.785461 1.350481 12 C 4.027454 3.009768 5.803057 2.421038 1.445439 13 C 4.013531 2.877598 4.882371 1.407630 2.486562 14 C 2.843577 2.995427 5.898327 2.441846 3.841209 15 C 3.749933 3.831645 5.645564 2.924480 5.029843 16 C 1.744761 4.181254 7.193501 2.965238 4.262456 17 C 1.713118 6.238510 9.564420 5.026342 5.897320 18 C 2.548184 6.293304 8.846657 4.137986 5.350127 19 C 8.187048 11.556250 12.415810 8.067991 9.230077 20 C 3.981004 7.588106 9.575671 4.828022 6.080625 21 C 4.689335 8.698002 10.954309 6.185782 7.156569 22 C 6.064311 9.929201 11.771839 7.073378 8.067651 23 C 6.767682 10.196215 11.362322 6.856770 8.058934 24 C 6.303334 9.272044 10.039557 5.661184 7.119801 25 C 4.991772 7.942572 9.077013 4.512784 6.074034 26 C 5.229083 2.378400 3.627576 2.351211 2.970507 27 C 6.416654 3.629153 2.350246 2.639923 3.594648 28 C 7.579260 4.082952 1.345533 4.025678 4.590724 29 C 7.800134 3.621394 2.353050 4.939099 5.057812 30 C 6.860537 2.348644 3.610722 4.791071 4.633204 31 C 5.535417 1.360372 4.068422 3.679329 3.625058 32 H 8.028421 6.866571 6.589935 4.761596 3.123832 33 H 6.682893 3.332053 4.892224 4.268703 2.138211 34 H 4.183382 4.779613 5.740377 0.973151 3.196758 35 H 2.820329 2.261779 6.217955 3.359231 4.116841 36 H 2.445826 7.131701 10.641049 6.089078 6.807352 37 H 4.402230 8.716050 11.482086 6.706138 7.459322 38 H 6.757155 10.801150 12.831369 8.111023 8.958686 39 H 7.134089 9.710616 9.881441 5.822501 7.400098 40 H 4.942898 7.308036 8.045444 3.607174 5.488517 41 H 6.581473 4.517906 2.592061 2.242703 3.719242 42 H 8.834033 4.509524 2.594356 5.982444 6.019041 43 H 7.283210 2.558707 4.510526 5.760215 5.363140 44 H 4.017348 2.321417 6.156317 3.364562 2.076266 45 H 3.480302 3.860794 6.737144 2.708454 2.046339 46 H 4.250686 4.676229 5.554872 2.581165 5.148567 47 H 3.532551 4.406235 6.614306 3.918972 5.946971 48 H 4.638576 3.521414 4.907158 3.300788 5.221818 6 7 8 9 10 6 N 0.000000 7 N 2.276311 0.000000 8 N 4.500829 6.472102 0.000000 9 N 9.287228 11.430369 7.635283 0.000000 10 C 1.325873 1.359186 5.794497 10.126549 0.000000 11 C 2.214977 1.321858 5.684523 11.445370 2.082915 12 C 2.435379 3.608393 3.357073 10.037514 3.469961 13 C 3.293415 4.373570 2.988933 10.055070 4.260737 14 C 4.621105 5.865784 2.479102 10.060522 5.714655 15 C 5.718171 6.863661 3.165159 10.365955 6.729541 16 C 4.743283 6.427696 1.306290 8.896224 6.003386 17 C 6.059967 8.042432 2.310798 7.761790 7.382060 18 C 5.298214 7.409100 1.378870 6.863936 6.614929 19 C 8.346106 10.538259 6.483484 1.168865 9.265033 20 C 5.706822 7.946241 2.458244 5.400185 6.955851 21 C 6.721227 8.980231 3.740149 4.834808 7.940666 22 C 7.443667 9.717751 4.881784 3.513935 8.568539 23 C 7.290803 9.534335 5.090838 2.593362 8.319325 24 C 6.364171 8.564904 4.240365 3.516715 7.380859 25 C 5.509075 7.725244 2.856597 4.838490 6.649462 26 C 3.982590 4.266036 4.449343 11.414006 4.569177 27 C 4.322541 4.316157 5.233809 11.634931 4.640525 28 C 5.383678 4.837738 6.584246 12.964086 5.447057 29 C 6.076057 5.291654 7.243054 14.025577 6.122660 30 C 5.840171 5.246250 6.703185 13.852912 6.068110 31 C 4.861371 4.750765 5.367056 12.610807 5.339205 32 H 2.099701 2.148303 6.429468 9.878294 1.081269 33 H 3.243511 2.150590 6.154554 12.367488 3.144765 34 H 3.200803 4.968838 2.012412 8.226025 4.326153 35 H 5.110053 6.102771 3.322997 10.952891 6.138108 36 H 6.920457 8.923352 3.353917 7.714062 8.230624 37 H 7.154233 9.363231 4.088155 5.638589 8.400268 38 H 8.327081 10.589262 5.844876 3.492569 9.431329 39 H 6.553155 8.648870 4.876771 3.498227 7.443361 40 H 4.981940 7.098154 2.495998 5.653761 6.089976 41 H 4.113491 4.395846 4.995759 10.857032 4.446810 42 H 7.011355 5.994646 8.318999 15.038343 6.927964 43 H 6.637837 5.921876 7.453008 14.745422 6.840480 44 H 3.266464 3.984122 4.028126 10.922262 4.127396 45 H 2.517683 4.206438 2.733104 9.157795 3.754981 46 H 5.602475 6.890874 2.980861 9.642527 6.602816 47 H 6.636600 7.867133 3.466089 10.536448 7.710133 48 H 6.041073 6.840552 4.173080 11.330546 6.899473 11 12 13 14 15 11 C 0.000000 12 C 2.530236 0.000000 13 C 3.346491 1.550051 0.000000 14 C 4.760256 2.543259 1.563109 0.000000 15 C 5.831620 3.905159 2.547226 1.528638 0.000000 16 C 5.429852 2.942275 2.519037 1.500032 2.483544 17 C 7.178424 4.721845 4.803411 3.907210 4.694871 18 C 6.680799 4.343844 4.276238 3.667083 4.352338 19 C 10.468931 8.951597 8.962875 8.922386 9.259046 20 C 7.425923 5.331578 5.298765 4.928979 5.475623 21 C 8.502542 6.435912 6.577769 6.150910 6.751669 22 C 9.392179 7.511269 7.645454 7.348867 7.868031 23 C 9.340673 7.662528 7.663632 7.548679 7.934613 24 C 8.371818 6.762772 6.600114 6.594956 6.885483 25 C 7.366101 5.548526 5.333085 5.230728 5.580687 26 C 3.213385 2.507914 1.520139 2.536111 3.005450 27 C 3.598460 3.565948 2.532631 3.632184 3.685615 28 C 4.223158 4.699954 3.805721 4.783257 4.699593 29 C 4.519540 5.058885 4.347594 5.136323 5.149464 30 C 4.213085 4.376866 3.844219 4.428662 4.684882 31 C 3.562198 3.100855 2.556323 3.123648 3.642937 32 H 3.126496 4.455857 5.186955 6.622759 7.578560 33 H 1.082204 2.864403 3.542255 4.814751 5.840486 34 H 4.337782 2.623649 1.926537 2.516641 3.089808 35 H 4.875126 2.758250 2.165666 1.094309 2.151788 36 H 8.084006 5.667854 5.857448 4.943296 5.702224 37 H 8.796130 6.632687 6.888423 6.321241 7.017733 38 H 10.277191 8.403297 8.623207 8.284036 8.839356 39 H 8.574135 7.189497 6.925141 7.069430 7.239271 40 H 6.727035 4.999002 4.575602 4.597953 4.828743 41 H 3.907359 3.806851 2.728343 3.876992 3.830011 42 H 5.340887 6.103819 5.431014 6.189335 6.121154 43 H 4.865123 5.057685 4.692089 5.101721 5.401980 44 H 2.749148 1.092654 2.188547 2.797782 4.217787 45 H 3.320081 1.092476 2.177802 2.755477 4.174472 46 H 6.013430 4.195747 2.770111 2.163834 1.092435 47 H 6.793570 4.708970 3.504983 2.172411 1.092439 48 H 5.791946 4.231815 2.806033 2.170474 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.430920 0.000000 18 C 2.227179 1.375158 0.000000 19 C 7.736426 6.607044 5.695077 0.000000 20 C 3.590611 2.532479 1.463810 4.231324 0.000000 21 C 4.723448 3.010433 2.498846 3.715070 1.403868 22 C 5.978112 4.391503 3.769418 2.451175 2.425901 23 C 6.327850 5.207788 4.270585 1.424498 2.806828 24 C 5.537519 4.950994 3.761027 2.452110 2.425611 25 C 4.153521 3.775588 2.485170 3.717368 1.403121 26 C 3.858828 6.226084 5.763786 10.348025 6.787193 27 C 4.889181 7.252117 6.595585 10.632821 7.434026 28 C 6.143355 8.540165 7.947793 11.980486 8.816127 29 C 6.580863 8.971867 8.571463 13.002137 9.588041 30 C 5.859313 8.171306 7.955820 12.780035 9.103536 31 C 4.508908 6.802518 6.592953 11.518742 7.762091 32 H 6.802152 8.012693 7.153316 9.109272 7.290714 33 H 5.681046 7.553892 7.197190 11.359505 8.091201 34 H 2.504902 4.264140 3.254729 7.161228 3.859959 35 H 2.112721 4.241647 4.322636 9.800930 5.692426 36 H 3.490171 1.080443 2.217711 6.599787 2.936180 37 H 4.833196 2.703947 2.724877 4.581246 2.162761 38 H 6.868788 5.049402 4.644238 2.671660 3.409803 39 H 6.178799 5.895890 4.631834 2.673851 3.409256 40 H 3.769476 4.054902 2.686177 4.592699 2.151240 41 H 4.922419 7.179366 6.343227 9.898734 6.997991 42 H 7.647225 10.039886 9.650713 14.029454 10.662657 43 H 6.495728 8.711953 8.641580 13.654454 9.862268 44 H 3.311100 5.000570 4.909608 9.818736 6.040513 45 H 2.550691 3.872867 3.483844 8.060709 4.417672 46 H 2.769635 4.829670 4.199359 8.573119 5.087033 47 H 2.706114 4.528483 4.410144 9.422273 5.580486 48 H 3.436969 5.724480 5.407256 10.239472 6.523689 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413236 1.404165 0.000000 24 C 2.787016 2.425834 1.402772 0.000000 25 C 2.413625 2.788349 2.414103 1.385020 0.000000 26 C 8.086498 9.135366 9.084467 7.951870 6.727492 27 C 8.791113 9.711300 9.464907 8.220280 7.118401 28 C 10.173123 11.097356 10.833189 9.571090 8.490766 29 C 10.905377 11.928259 11.792872 10.588772 9.428774 30 C 10.354560 11.473697 11.499046 10.390157 9.144867 31 C 8.991594 10.131233 10.211975 9.151330 7.876163 32 H 8.199884 8.666773 8.301619 7.398732 6.854338 33 H 9.183590 10.160687 10.179333 9.206527 8.120900 34 H 5.220523 6.103161 5.918265 4.759665 3.567760 35 H 6.804331 8.074226 8.403855 7.536865 6.159234 36 H 2.896301 4.224357 5.272931 5.299378 4.308967 37 H 1.085767 2.132140 3.391795 3.872681 3.402627 38 H 2.147102 1.084804 2.157874 3.407760 3.873130 39 H 3.871876 3.408084 2.156724 1.084874 2.147894 40 H 3.395531 3.872868 3.397912 2.143246 1.084544 41 H 8.374401 9.180887 8.801573 7.502799 6.501328 42 H 11.985158 12.999022 12.838094 11.615408 10.475725 43 H 11.063444 12.234304 12.345283 11.285603 10.008941 44 H 7.054745 8.212692 8.498600 7.680187 6.429781 45 H 5.434486 6.517651 6.757475 5.971163 4.768688 46 H 6.425679 7.413408 7.311742 6.170848 4.947690 47 H 6.747819 7.903309 8.085456 7.145468 5.845050 48 H 7.818500 8.921759 8.937045 7.833469 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409071 1.386766 0.000000 29 C 2.827961 2.431207 1.386921 0.000000 30 C 2.445988 2.789008 2.383586 1.390824 0.000000 31 C 1.396136 2.380938 2.722912 2.394894 1.385408 32 H 5.537148 5.464075 6.236917 7.004030 7.061699 33 H 3.051442 3.543672 3.910217 3.882663 3.427481 34 H 3.193135 3.608165 4.994429 5.877574 5.634993 35 H 2.744764 4.028392 4.983784 5.036700 4.080242 36 H 7.272734 8.323593 9.604914 10.001385 9.152531 37 H 8.399789 9.241095 10.605499 11.222632 10.549468 38 H 10.126639 10.747414 12.134176 12.934052 12.432964 39 H 8.166515 8.252132 9.555127 10.668080 10.610061 40 H 5.879345 6.154434 7.510628 8.502800 8.312421 41 H 2.148152 1.082574 2.148291 3.406415 3.871455 42 H 3.911502 3.406469 2.147819 1.083776 2.164594 43 H 3.412664 3.872524 3.381557 2.164669 1.084075 44 H 2.756764 4.000331 4.935537 4.990959 4.059621 45 H 3.457040 4.466117 5.687505 6.117958 5.427567 46 H 3.344884 3.698913 4.806414 5.519186 5.288301 47 H 4.009679 4.741371 5.672994 6.004139 5.444101 48 H 2.665065 3.189981 3.957353 4.293580 3.912837 31 32 33 34 35 31 C 0.000000 32 H 6.375166 0.000000 33 H 2.973594 4.159614 0.000000 34 H 4.432868 4.956900 4.914356 0.000000 35 H 2.805990 7.122068 4.717622 3.519326 0.000000 36 H 7.787630 8.816950 8.461395 5.303877 5.182058 37 H 9.168400 8.731968 9.402994 5.772349 6.822341 38 H 11.076542 9.497777 11.043476 7.141518 8.947812 39 H 9.443966 7.357543 9.445854 5.012396 8.073547 40 H 7.098332 6.347482 7.458605 2.716333 5.609361 41 H 3.369699 5.122992 4.129037 3.168975 4.516755 42 H 3.389264 7.759254 4.642342 6.931223 6.044686 43 H 2.136038 7.853715 3.938645 6.555807 4.551477 44 H 2.821369 5.163165 2.713973 3.610333 2.564558 45 H 4.109988 4.602622 3.809539 2.499357 3.088391 46 H 4.285680 7.341752 6.183637 2.653185 3.059884 47 H 4.445743 8.559380 6.763255 3.918543 2.516495 48 H 3.106118 7.786160 5.646450 3.739116 2.476296 36 37 38 39 40 36 H 0.000000 37 H 2.229801 0.000000 38 H 4.671602 2.457798 0.000000 39 H 6.322608 4.957517 4.302465 0.000000 40 H 4.794376 4.299068 4.957660 2.474254 0.000000 41 H 8.255304 8.935370 10.239386 7.429661 5.487702 42 H 11.064807 12.305683 14.009248 11.656281 9.531990 43 H 9.639972 11.173138 13.160551 11.560184 9.222615 44 H 5.872259 7.102054 9.046616 8.176490 5.945430 45 H 4.768827 5.602026 7.374352 6.503730 4.386220 46 H 5.851117 6.848813 8.429936 6.411637 4.095915 47 H 5.431932 6.912061 8.817434 7.582471 5.223032 48 H 6.728748 8.089058 9.905200 8.108944 5.731675 41 42 43 44 45 41 H 0.000000 42 H 4.290297 0.000000 43 H 4.955049 2.524211 0.000000 44 H 4.483260 5.988736 4.535333 0.000000 45 H 4.534493 7.173549 6.082536 1.773175 0.000000 46 H 3.530058 6.484066 6.125357 4.746450 4.370382 47 H 4.906379 6.927103 6.029429 4.903867 4.842169 48 H 3.533492 5.199179 4.622216 4.430218 4.739901 46 47 48 46 H 0.000000 47 H 1.773906 0.000000 48 H 1.771318 1.770524 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2371977 0.0717542 0.0647760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6559978314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.001020 0.000384 -0.000256 Rot= 1.000000 -0.000009 -0.000010 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2231 1103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3032 2932. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030809 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000403 -0.000015311 -0.000003561 2 9 0.000002743 -0.000000116 -0.000000385 3 9 0.000008945 0.000001260 -0.000007226 4 8 0.000003949 -0.000004029 0.000005032 5 7 -0.000019800 0.000029549 0.000004307 6 7 0.000016208 -0.000001166 0.000010742 7 7 0.000000272 0.000004153 0.000003385 8 7 -0.000014078 -0.000001110 -0.000005365 9 7 -0.000007159 0.000013386 -0.000009142 10 6 -0.000009049 -0.000004342 -0.000005072 11 6 -0.000003230 -0.000024068 0.000005667 12 6 0.000004751 -0.000031199 -0.000014282 13 6 -0.000010908 0.000033507 -0.000007132 14 6 0.000015460 -0.000003299 0.000009220 15 6 0.000003801 0.000002825 0.000010331 16 6 0.000011004 -0.000000426 0.000002757 17 6 0.000001064 0.000007036 -0.000000324 18 6 0.000002234 -0.000008346 0.000000889 19 6 0.000020001 -0.000026900 0.000014230 20 6 0.000006334 -0.000004422 0.000002332 21 6 0.000007019 -0.000002349 -0.000010651 22 6 0.000008435 -0.000000589 -0.000015540 23 6 -0.000006974 0.000009929 -0.000002179 24 6 -0.000009523 0.000005749 0.000003693 25 6 -0.000008096 -0.000001015 0.000002526 26 6 0.000002617 -0.000009110 -0.000001736 27 6 0.000009422 -0.000004784 0.000000072 28 6 -0.000026143 0.000007781 0.000014973 29 6 0.000016040 -0.000001051 -0.000009525 30 6 -0.000000649 -0.000003582 0.000007523 31 6 -0.000012373 0.000006814 0.000002349 32 1 0.000000912 0.000004330 0.000001894 33 1 -0.000002411 0.000009399 -0.000001653 34 1 -0.000000568 -0.000002243 -0.000002548 35 1 -0.000003918 0.000004217 -0.000003020 36 1 0.000001770 -0.000002222 0.000003845 37 1 -0.000004886 0.000001646 0.000000222 38 1 0.000002445 -0.000002449 0.000001929 39 1 0.000003374 -0.000000372 0.000000814 40 1 0.000000570 0.000001677 -0.000003628 41 1 -0.000002409 0.000006587 -0.000002294 42 1 -0.000002567 0.000001686 0.000002900 43 1 -0.000003805 0.000001076 -0.000000295 44 1 -0.000004766 0.000010311 -0.000006650 45 1 0.000004133 -0.000003957 0.000005463 46 1 -0.000000912 0.000001400 -0.000001929 47 1 -0.000002202 -0.000005506 -0.000001155 48 1 0.000003326 -0.000000354 -0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033507 RMS 0.000008867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017282 RMS 0.000004198 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= -4.50D-08 DEPred=-6.06D-08 R= 7.42D-01 Trust test= 7.42D-01 RLast= 3.90D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00116 0.00288 0.00360 0.00710 0.00946 Eigenvalues --- 0.01057 0.01177 0.01294 0.01482 0.01630 Eigenvalues --- 0.01745 0.01805 0.01882 0.02046 0.02051 Eigenvalues --- 0.02122 0.02133 0.02150 0.02171 0.02174 Eigenvalues --- 0.02178 0.02204 0.02209 0.02213 0.02218 Eigenvalues --- 0.02230 0.02235 0.02253 0.02256 0.02265 Eigenvalues --- 0.02310 0.02387 0.02425 0.02488 0.03106 Eigenvalues --- 0.03360 0.04439 0.04635 0.04987 0.05431 Eigenvalues --- 0.05490 0.05595 0.05653 0.05806 0.05988 Eigenvalues --- 0.07094 0.08274 0.08336 0.09492 0.12681 Eigenvalues --- 0.15629 0.15820 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16018 0.16080 0.16117 0.16315 0.17177 Eigenvalues --- 0.18869 0.19107 0.20800 0.22036 0.22330 Eigenvalues --- 0.22490 0.23109 0.23390 0.23465 0.23816 Eigenvalues --- 0.24193 0.24576 0.24749 0.24922 0.24990 Eigenvalues --- 0.24998 0.25241 0.25259 0.25756 0.26084 Eigenvalues --- 0.26450 0.28583 0.29296 0.29687 0.30011 Eigenvalues --- 0.31326 0.32728 0.33683 0.34432 0.34489 Eigenvalues --- 0.34514 0.34562 0.34804 0.34929 0.35305 Eigenvalues --- 0.35397 0.35414 0.35458 0.35496 0.35539 Eigenvalues --- 0.35699 0.35773 0.35960 0.36172 0.37200 Eigenvalues --- 0.38101 0.39387 0.41472 0.42073 0.42279 Eigenvalues --- 0.42975 0.43272 0.44552 0.45190 0.46358 Eigenvalues --- 0.46507 0.46664 0.46782 0.46967 0.47214 Eigenvalues --- 0.47724 0.48070 0.49164 0.49548 0.52058 Eigenvalues --- 0.52248 0.53098 0.53571 0.55277 0.58737 Eigenvalues --- 0.63455 0.66755 1.23000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.03878143D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23056 0.05291 -0.35361 0.03542 0.03472 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041662 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00001 0.00000 0.00001 3.29713 R2 3.23732 -0.00000 -0.00000 -0.00001 -0.00001 3.23731 R3 2.57073 -0.00000 -0.00001 -0.00001 -0.00002 2.57071 R4 2.54269 0.00001 0.00002 0.00002 0.00004 2.54272 R5 2.66003 0.00001 0.00001 0.00001 0.00002 2.66006 R6 1.83899 -0.00000 0.00001 -0.00001 0.00000 1.83899 R7 2.56793 0.00002 0.00001 0.00003 0.00004 2.56797 R8 2.55204 -0.00001 -0.00001 -0.00001 -0.00003 2.55201 R9 2.73148 0.00000 0.00002 0.00001 0.00003 2.73151 R10 2.50554 -0.00000 -0.00000 -0.00000 -0.00001 2.50553 R11 2.56849 -0.00000 0.00001 -0.00000 0.00000 2.56849 R12 2.49795 0.00000 0.00001 0.00000 0.00001 2.49796 R13 2.46853 -0.00001 0.00000 -0.00002 -0.00002 2.46851 R14 2.60569 -0.00000 -0.00000 -0.00000 -0.00000 2.60568 R15 2.20884 -0.00002 0.00000 -0.00001 -0.00001 2.20883 R16 2.04330 0.00000 0.00000 0.00001 0.00001 2.04331 R17 2.04507 0.00001 0.00000 0.00001 0.00001 2.04508 R18 2.92917 -0.00001 -0.00002 -0.00002 -0.00005 2.92913 R19 2.06482 0.00001 0.00001 0.00002 0.00002 2.06484 R20 2.06448 0.00001 -0.00000 0.00001 0.00001 2.06449 R21 2.95385 -0.00000 0.00005 -0.00002 0.00003 2.95388 R22 2.87265 -0.00000 -0.00005 0.00002 -0.00003 2.87261 R23 2.88871 -0.00000 -0.00003 -0.00001 -0.00004 2.88867 R24 2.83465 -0.00000 -0.00001 -0.00001 -0.00002 2.83462 R25 2.06794 0.00001 -0.00000 0.00001 0.00001 2.06795 R26 2.06440 -0.00000 -0.00001 -0.00000 -0.00001 2.06439 R27 2.06441 0.00001 0.00001 0.00001 0.00002 2.06443 R28 2.06567 0.00000 -0.00001 0.00001 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04174 0.00000 -0.00000 0.00001 0.00000 2.04175 R31 2.76620 -0.00001 0.00001 -0.00002 -0.00001 2.76619 R32 2.69191 0.00002 0.00001 0.00002 0.00003 2.69194 R33 2.65293 -0.00001 -0.00001 -0.00001 -0.00002 2.65290 R34 2.65152 -0.00001 -0.00002 -0.00001 -0.00003 2.65149 R35 2.61436 -0.00000 0.00002 -0.00001 0.00001 2.61437 R36 2.05180 0.00001 -0.00000 0.00001 0.00001 2.05181 R37 2.65349 -0.00001 -0.00002 -0.00000 -0.00002 2.65346 R38 2.04998 0.00000 -0.00001 0.00001 -0.00000 2.04998 R39 2.65086 -0.00000 -0.00001 -0.00000 -0.00001 2.65085 R40 2.61731 -0.00000 0.00002 -0.00001 0.00001 2.61732 R41 2.05012 0.00000 -0.00001 0.00001 -0.00000 2.05011 R42 2.04949 0.00000 0.00000 0.00001 0.00001 2.04950 R43 2.63761 0.00000 -0.00000 0.00001 0.00000 2.63761 R44 2.63831 0.00001 -0.00001 0.00002 0.00001 2.63832 R45 2.62061 -0.00000 -0.00001 -0.00000 -0.00002 2.62059 R46 2.04577 -0.00001 0.00001 -0.00001 -0.00001 2.04576 R47 2.62090 -0.00001 -0.00000 -0.00001 -0.00001 2.62089 R48 2.62828 0.00001 -0.00000 0.00001 0.00001 2.62828 R49 2.04804 -0.00000 0.00000 -0.00001 -0.00000 2.04803 R50 2.61804 -0.00000 0.00001 -0.00000 0.00001 2.61805 R51 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 A1 1.55915 0.00000 -0.00001 0.00001 -0.00000 1.55915 A2 1.86068 0.00000 0.00003 -0.00002 0.00001 1.86069 A3 1.91419 -0.00000 0.00000 -0.00001 -0.00000 1.91419 A4 2.10353 0.00000 -0.00004 0.00001 -0.00003 2.10350 A5 2.26210 -0.00000 0.00003 -0.00002 0.00001 2.26211 A6 1.77520 -0.00000 -0.00001 0.00000 -0.00001 1.77519 A7 1.77931 0.00000 -0.00002 0.00001 -0.00001 1.77930 A8 1.95572 0.00000 0.00001 -0.00001 0.00000 1.95572 A9 2.02344 0.00000 0.00002 -0.00000 0.00002 2.02345 A10 2.11385 0.00000 -0.00000 0.00001 0.00001 2.11386 A11 2.14587 -0.00000 -0.00002 -0.00001 -0.00002 2.14585 A12 1.93257 0.00000 0.00001 0.00000 0.00001 1.93258 A13 2.14065 0.00001 -0.00001 0.00003 0.00002 2.14067 A14 2.20991 -0.00001 -0.00000 -0.00003 -0.00003 2.20988 A15 1.95776 0.00001 -0.00000 0.00005 0.00004 1.95780 A16 1.90218 -0.00001 -0.00000 -0.00003 -0.00004 1.90214 A17 1.86133 -0.00001 -0.00003 -0.00003 -0.00006 1.86127 A18 1.93077 -0.00000 0.00002 0.00000 0.00003 1.93080 A19 1.91619 -0.00000 0.00000 -0.00002 -0.00002 1.91617 A20 1.89334 0.00001 0.00001 0.00003 0.00004 1.89338 A21 1.91617 0.00000 -0.00001 -0.00001 -0.00002 1.91614 A22 1.92781 -0.00000 -0.00000 -0.00008 -0.00009 1.92772 A23 1.86377 0.00000 -0.00002 0.00005 0.00002 1.86379 A24 1.91215 -0.00000 0.00002 -0.00002 -0.00000 1.91215 A25 1.91182 0.00000 0.00001 0.00007 0.00008 1.91190 A26 1.93161 -0.00000 0.00001 -0.00001 0.00001 1.93162 A27 1.93636 -0.00000 -0.00001 -0.00001 -0.00002 1.93634 A28 1.93084 0.00001 -0.00004 0.00001 -0.00002 1.93081 A29 1.88254 -0.00000 -0.00000 -0.00001 -0.00001 1.88253 A30 1.92280 -0.00001 0.00005 -0.00004 0.00001 1.92281 A31 1.90454 0.00000 -0.00000 0.00002 0.00002 1.90455 A32 1.88543 0.00000 -0.00000 0.00003 0.00002 1.88545 A33 1.92296 -0.00000 0.00006 -0.00001 0.00004 1.92300 A34 1.93485 0.00000 -0.00001 0.00002 0.00001 1.93485 A35 1.93146 0.00000 -0.00005 0.00002 -0.00003 1.93142 A36 1.89481 -0.00000 0.00000 -0.00001 -0.00001 1.89480 A37 1.88991 -0.00000 0.00001 -0.00002 -0.00001 1.88990 A38 1.88866 -0.00000 -0.00001 0.00000 -0.00000 1.88866 A39 1.98624 -0.00000 -0.00000 0.00000 -0.00000 1.98624 A40 2.13333 0.00000 -0.00002 0.00003 0.00000 2.13333 A41 2.16360 0.00000 0.00003 -0.00003 -0.00000 2.16360 A42 1.93253 -0.00000 0.00002 -0.00002 -0.00000 1.93253 A43 2.10347 0.00000 -0.00001 0.00002 0.00001 2.10348 A44 2.24705 -0.00000 -0.00001 0.00000 -0.00001 2.24704 A45 1.99111 0.00000 -0.00002 0.00002 0.00000 1.99111 A46 2.08884 -0.00000 0.00001 -0.00002 -0.00001 2.08883 A47 2.20319 0.00000 0.00001 -0.00000 0.00001 2.20320 A48 2.11578 -0.00000 0.00001 -0.00001 0.00001 2.11579 A49 2.09740 -0.00000 -0.00000 -0.00001 -0.00001 2.09739 A50 2.07000 0.00000 -0.00001 0.00002 0.00000 2.07000 A51 2.11172 -0.00000 0.00001 -0.00001 -0.00000 2.11172 A52 2.09573 -0.00000 -0.00001 0.00000 -0.00001 2.09572 A53 2.07568 0.00000 0.00001 0.00001 0.00001 2.07569 A54 2.09304 0.00000 0.00000 0.00001 0.00001 2.09306 A55 2.10152 -0.00000 0.00001 -0.00000 0.00000 2.10153 A56 2.08860 -0.00000 -0.00001 -0.00000 -0.00001 2.08859 A57 2.09646 0.00000 0.00001 0.00000 0.00001 2.09647 A58 2.09950 0.00000 0.00000 0.00000 0.00001 2.09950 A59 2.08723 -0.00001 -0.00001 -0.00001 -0.00002 2.08721 A60 2.09409 0.00000 0.00000 0.00001 0.00001 2.09410 A61 2.08868 -0.00000 -0.00001 -0.00000 -0.00002 2.08866 A62 2.10042 0.00000 0.00001 -0.00000 0.00001 2.10042 A63 2.11028 -0.00000 0.00001 -0.00001 -0.00000 2.11027 A64 2.07970 -0.00000 -0.00002 0.00001 -0.00002 2.07968 A65 2.09319 0.00000 0.00001 0.00001 0.00002 2.09321 A66 2.10353 0.00000 -0.00001 0.00002 0.00001 2.10354 A67 2.13639 -0.00001 -0.00000 -0.00002 -0.00002 2.13637 A68 2.04266 0.00000 0.00001 -0.00000 0.00001 2.04266 A69 2.09343 -0.00000 -0.00001 -0.00001 -0.00002 2.09341 A70 2.08807 0.00000 0.00001 0.00001 0.00003 2.08810 A71 2.10164 0.00000 -0.00001 -0.00000 -0.00001 2.10163 A72 2.07108 -0.00000 -0.00001 -0.00000 -0.00001 2.07106 A73 2.07492 -0.00001 0.00000 -0.00002 -0.00002 2.07490 A74 2.13719 0.00001 0.00001 0.00002 0.00003 2.13722 A75 2.06312 -0.00000 -0.00000 -0.00002 -0.00002 2.06310 A76 2.09897 0.00000 0.00001 0.00002 0.00002 2.09899 A77 2.12110 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A78 2.08094 0.00000 0.00000 0.00001 0.00001 2.08095 A79 2.12080 -0.00000 -0.00001 -0.00000 -0.00001 2.12079 A80 2.08145 -0.00000 0.00001 -0.00000 0.00000 2.08145 A81 2.08159 0.00000 0.00000 0.00000 0.00001 2.08159 A82 2.05246 0.00000 0.00001 -0.00000 0.00001 2.05246 A83 2.14904 -0.00000 -0.00001 -0.00000 -0.00001 2.14903 A84 3.14019 -0.00000 -0.00012 0.00010 -0.00002 3.14017 A85 3.14327 -0.00001 -0.00025 -0.00010 -0.00034 3.14293 D1 -0.00063 0.00001 -0.00016 0.00037 0.00021 -0.00042 D2 3.13370 0.00000 -0.00006 0.00026 0.00020 3.13389 D3 0.00475 -0.00001 0.00016 -0.00037 -0.00021 0.00454 D4 -3.12025 -0.00000 0.00009 -0.00016 -0.00007 -3.12032 D5 1.19438 -0.00000 -0.00006 0.00011 0.00005 1.19443 D6 -0.91616 0.00000 -0.00007 0.00020 0.00012 -0.91603 D7 -3.01759 0.00001 -0.00007 0.00022 0.00015 -3.01744 D8 0.00952 0.00000 0.00002 0.00005 0.00007 0.00959 D9 3.07122 -0.00000 -0.00011 -0.00010 -0.00022 3.07100 D10 -0.01181 -0.00000 -0.00001 -0.00009 -0.00010 -0.01191 D11 3.14037 0.00000 0.00005 0.00001 0.00006 3.14043 D12 -3.06405 0.00000 0.00014 0.00008 0.00022 -3.06383 D13 0.08813 0.00001 0.00020 0.00018 0.00038 0.08851 D14 -1.57507 0.00000 0.00009 0.00012 0.00021 -1.57487 D15 2.56394 0.00000 0.00007 0.00010 0.00017 2.56411 D16 0.52329 0.00000 0.00007 0.00010 0.00017 0.52346 D17 1.46882 -0.00000 -0.00008 -0.00007 -0.00015 1.46867 D18 -0.67535 -0.00000 -0.00010 -0.00008 -0.00019 -0.67554 D19 -2.71600 -0.00000 -0.00010 -0.00008 -0.00018 -2.71618 D20 -0.00463 0.00000 -0.00003 0.00001 -0.00002 -0.00465 D21 3.12927 -0.00000 0.00000 -0.00006 -0.00006 3.12921 D22 -0.00208 -0.00000 0.00002 -0.00006 -0.00004 -0.00212 D23 -3.13582 0.00000 -0.00001 0.00001 0.00000 -3.13582 D24 0.00821 0.00000 -0.00000 0.00009 0.00008 0.00829 D25 3.13869 -0.00000 -0.00007 -0.00002 -0.00009 3.13861 D26 -0.00370 -0.00001 0.00011 -0.00026 -0.00015 -0.00385 D27 -3.13789 -0.00000 0.00001 -0.00015 -0.00014 -3.13802 D28 0.00755 -0.00000 0.00001 -0.00003 -0.00002 0.00754 D29 3.13973 0.00000 -0.00003 0.00007 0.00005 3.13977 D30 0.95928 0.00000 0.00005 -0.00023 -0.00018 0.95910 D31 3.07924 -0.00000 0.00005 -0.00035 -0.00030 3.07893 D32 -1.08205 -0.00000 0.00008 -0.00032 -0.00024 -1.08230 D33 3.08722 -0.00000 0.00006 -0.00024 -0.00018 3.08705 D34 -1.07601 -0.00000 0.00006 -0.00036 -0.00030 -1.07631 D35 1.04589 -0.00000 0.00009 -0.00033 -0.00024 1.04565 D36 -1.10691 0.00000 0.00009 -0.00021 -0.00012 -1.10703 D37 1.01304 -0.00000 0.00009 -0.00033 -0.00024 1.01280 D38 3.13494 -0.00000 0.00012 -0.00031 -0.00018 3.13476 D39 -1.01317 0.00000 -0.00000 0.00010 0.00010 -1.01308 D40 1.12634 -0.00000 0.00003 0.00005 0.00008 1.12642 D41 -3.09820 0.00000 0.00000 0.00009 0.00009 -3.09811 D42 -3.12610 0.00001 0.00000 0.00018 0.00018 -3.12592 D43 -0.98658 0.00000 0.00004 0.00013 0.00016 -0.98642 D44 1.07206 0.00000 0.00001 0.00016 0.00017 1.07223 D45 1.04713 0.00000 -0.00002 0.00010 0.00008 1.04721 D46 -3.09654 -0.00000 0.00001 0.00005 0.00006 -3.09648 D47 -1.03789 -0.00000 -0.00002 0.00009 0.00007 -1.03782 D48 -0.03418 -0.00000 0.00002 -0.00007 -0.00005 -0.03423 D49 -3.13720 -0.00000 0.00007 -0.00009 -0.00002 -3.13722 D50 2.03986 0.00000 -0.00000 -0.00001 -0.00002 2.03985 D51 -1.06315 0.00000 0.00005 -0.00003 0.00001 -1.06314 D52 -2.13317 0.00000 0.00003 0.00001 0.00004 -2.13313 D53 1.04700 0.00000 0.00008 -0.00001 0.00007 1.04707 D54 1.01428 0.00000 0.00021 0.00005 0.00026 1.01454 D55 3.11215 0.00000 0.00024 0.00004 0.00028 3.11243 D56 -1.07529 0.00000 0.00019 0.00007 0.00026 -1.07503 D57 -1.12989 -0.00000 0.00023 0.00007 0.00030 -1.12959 D58 0.96798 -0.00000 0.00026 0.00006 0.00032 0.96830 D59 3.06372 -0.00000 0.00021 0.00009 0.00030 3.06402 D60 3.08608 -0.00000 0.00020 0.00005 0.00025 3.08633 D61 -1.09924 -0.00000 0.00023 0.00004 0.00027 -1.09897 D62 0.99651 0.00000 0.00019 0.00007 0.00025 0.99676 D63 2.30781 0.00000 -0.00039 -0.00000 -0.00039 2.30742 D64 -0.84180 -0.00000 -0.00027 -0.00013 -0.00040 -0.84220 D65 -1.82797 0.00000 -0.00039 -0.00003 -0.00042 -1.82839 D66 1.30561 -0.00000 -0.00028 -0.00016 -0.00043 1.30518 D67 0.25094 0.00000 -0.00036 -0.00002 -0.00038 0.25056 D68 -2.89867 -0.00000 -0.00025 -0.00014 -0.00039 -2.89906 D69 -0.00792 0.00001 -0.00013 0.00031 0.00017 -0.00775 D70 -3.13937 0.00000 -0.00009 0.00020 0.00011 -3.13926 D71 3.11534 0.00000 -0.00006 0.00008 0.00002 3.11536 D72 -0.01610 -0.00000 -0.00001 -0.00003 -0.00005 -0.01615 D73 3.00744 -0.00000 -0.00002 -0.00018 -0.00020 3.00724 D74 -0.13671 -0.00000 -0.00003 -0.00017 -0.00020 -0.13691 D75 -0.14481 -0.00000 -0.00007 -0.00006 -0.00013 -0.14495 D76 2.99422 -0.00000 -0.00007 -0.00005 -0.00013 2.99409 D77 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D78 -0.01915 -0.00000 0.00000 -0.00002 -0.00001 -0.01917 D79 -0.00526 -0.00000 0.00000 -0.00001 -0.00000 -0.00527 D80 3.12496 -0.00000 0.00001 -0.00003 -0.00002 3.12494 D81 -3.13517 -0.00000 -0.00000 -0.00001 -0.00001 -3.13517 D82 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D83 0.00393 -0.00000 -0.00000 0.00000 0.00000 0.00393 D84 3.13917 0.00000 0.00000 0.00001 0.00002 3.13918 D85 0.00272 -0.00000 -0.00000 0.00000 -0.00000 0.00272 D86 3.13914 -0.00000 -0.00001 -0.00000 -0.00001 3.13913 D87 -3.12763 0.00000 -0.00001 0.00002 0.00002 -3.12761 D88 0.00879 0.00000 -0.00001 0.00002 0.00001 0.00880 D89 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14151 D90 0.00122 0.00000 0.00000 0.00001 0.00001 0.00123 D91 0.00505 0.00000 0.00000 0.00001 0.00001 0.00506 D92 -3.13524 0.00000 0.00000 0.00001 0.00002 -3.13522 D93 3.14038 -0.00000 0.00000 -0.00002 -0.00001 3.14037 D94 0.00044 -0.00000 0.00001 -0.00000 0.00000 0.00044 D95 -0.00253 -0.00000 0.00000 -0.00002 -0.00001 -0.00254 D96 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D97 -0.00009 0.00000 -0.00000 0.00001 0.00001 -0.00008 D98 -3.13528 0.00000 -0.00000 -0.00000 -0.00001 -3.13528 D99 3.13984 -0.00000 -0.00000 -0.00000 -0.00001 3.13984 D100 0.00466 -0.00000 -0.00001 -0.00001 -0.00002 0.00463 D101 -3.10492 -0.00000 0.00002 -0.00001 0.00001 -3.10491 D102 0.02638 -0.00000 0.00004 -0.00004 -0.00000 0.02638 D103 0.00011 -0.00000 -0.00002 0.00001 -0.00002 0.00009 D104 3.13141 -0.00000 -0.00000 -0.00002 -0.00003 3.13138 D105 -0.02216 0.00000 -0.00003 0.00007 0.00004 -0.02212 D106 3.10388 0.00000 -0.00001 0.00001 0.00001 3.10389 D107 -3.12644 0.00000 0.00002 0.00005 0.00007 -3.12637 D108 -0.00040 0.00000 0.00004 -0.00001 0.00003 -0.00037 D109 3.14058 -0.00000 0.00001 -0.00002 -0.00001 3.14057 D110 0.00049 0.00000 -0.00001 0.00001 0.00000 0.00049 D111 0.00936 0.00000 -0.00001 0.00000 -0.00001 0.00936 D112 -3.13073 0.00000 -0.00003 0.00004 0.00001 -3.13072 D113 -3.14087 0.00000 0.00001 0.00001 0.00002 -3.14085 D114 -0.00085 0.00000 -0.00002 0.00003 0.00001 -0.00084 D115 -0.00078 -0.00000 0.00003 -0.00003 0.00000 -0.00078 D116 3.13924 -0.00000 0.00000 -0.00001 -0.00001 3.13923 D117 0.00048 0.00000 -0.00002 0.00003 0.00001 0.00049 D118 3.13975 0.00000 -0.00003 0.00002 -0.00001 3.13974 D119 -3.13952 0.00000 0.00001 0.00000 0.00002 -3.13950 D120 -0.00025 0.00000 -0.00000 -0.00001 -0.00001 -0.00026 D121 3.12639 -0.00000 0.00000 -0.00007 -0.00007 3.12632 D122 0.00011 -0.00000 -0.00002 -0.00001 -0.00003 0.00008 D123 -0.01293 -0.00000 0.00001 -0.00006 -0.00004 -0.01298 D124 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001968 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-1.983488D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936864 8.034938 6.704471 2 9 0 -2.023385 10.801143 2.880108 3 9 0 2.345200 9.520228 -0.076747 4 8 0 1.115155 8.395539 4.412613 5 7 0 1.136944 11.175241 5.043710 6 7 0 2.199430 10.905523 5.846836 7 7 0 2.701227 12.568768 4.375972 8 7 0 -0.473083 7.343648 6.499053 9 7 0 3.682170 4.164462 12.059991 10 6 0 3.099694 11.771270 5.401938 11 6 0 1.461086 12.157477 4.175432 12 6 0 -0.068370 10.382050 5.129775 13 6 0 -0.037917 9.165524 4.169712 14 6 0 -1.324618 8.302625 4.377473 15 6 0 -1.316613 7.079969 3.460019 16 6 0 -1.447751 7.873790 5.809603 17 6 0 -2.167994 7.342388 8.069743 18 6 0 -0.856881 7.038227 7.787732 19 6 0 2.910560 4.656714 11.332980 20 6 0 0.107929 6.432815 8.707154 21 6 0 -0.194648 6.255320 10.066475 22 6 0 0.717380 5.674227 10.929330 23 6 0 1.968287 5.255453 10.448179 24 6 0 2.283531 5.432011 9.092743 25 6 0 1.361994 6.013561 8.237840 26 6 0 0.054707 9.653670 2.733083 27 6 0 1.167962 9.344899 1.949833 28 6 0 1.260191 9.832871 0.655046 29 6 0 0.277564 10.631221 0.088822 30 6 0 -0.837475 10.946415 0.858071 31 6 0 -0.927419 10.457437 2.151197 32 1 0 4.084181 11.830977 5.845075 33 1 0 0.766774 12.536522 3.436899 34 1 0 0.999773 7.991044 5.290164 35 1 0 -2.190134 8.926914 4.135258 36 1 0 -2.716672 7.184110 8.986947 37 1 0 -1.151986 6.585161 10.458406 38 1 0 0.474532 5.543727 11.978517 39 1 0 3.249926 5.109697 8.719727 40 1 0 1.604329 6.144320 7.188830 41 1 0 1.959558 8.732403 2.362365 42 1 0 0.387148 10.995117 -0.926134 43 1 0 -1.636574 11.567582 0.469721 44 1 0 -0.929538 11.019688 4.915940 45 1 0 -0.141941 10.035806 6.163320 46 1 0 -0.428321 6.472821 3.648992 47 1 0 -2.202061 6.462349 3.627259 48 1 0 -1.306345 7.385347 2.410483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807503 0.000000 3 F 8.723027 5.428468 0.000000 4 O 4.669208 4.240983 4.788767 0.000000 5 N 5.405141 3.848221 5.515254 2.850527 0.000000 6 N 5.946201 5.161834 6.085157 3.087502 1.358909 7 N 7.600368 5.261565 5.408055 4.464617 2.198811 8 N 2.567156 5.239702 7.478059 2.825280 4.403557 9 N 9.352742 12.683420 13.333121 9.109004 10.239990 10 C 7.217811 5.791952 5.970967 4.038901 2.082298 11 C 6.537074 3.957151 5.081118 3.785248 1.350467 12 C 4.027017 3.009772 5.803096 2.421008 1.445455 13 C 4.013367 2.877571 4.882364 1.407641 2.486592 14 C 2.843574 2.995491 5.898322 2.441795 3.841235 15 C 3.750153 3.831835 5.645569 2.924321 5.029838 16 C 1.744768 4.181231 7.193494 2.965180 4.262255 17 C 1.713113 6.238287 9.564372 5.026211 5.896631 18 C 2.548180 6.293255 8.846677 4.137952 5.349756 19 C 8.187054 11.556335 12.415928 8.068071 9.229942 20 C 3.980992 7.588100 9.575720 4.828030 6.080321 21 C 4.689335 8.697854 10.954241 6.185650 7.155902 22 C 6.064313 9.929101 11.771799 7.073285 8.067076 23 C 6.767673 10.196266 11.362414 6.856824 8.058742 24 C 6.303300 9.272214 10.039765 5.661379 7.119974 25 C 4.991730 7.942734 9.077211 4.512993 6.074212 26 C 5.228930 2.378398 3.627577 2.351226 2.970760 27 C 6.416554 3.629153 2.350246 2.639954 3.594884 28 C 7.579141 4.082931 1.345552 4.025701 4.591026 29 C 7.800003 3.621397 2.353048 4.939130 5.058202 30 C 6.860359 2.348642 3.610721 4.791086 4.633602 31 C 5.535221 1.360362 4.068431 3.679339 3.625392 32 H 8.027674 6.866874 6.590265 4.761229 3.123841 33 H 6.682681 3.332648 4.892358 4.268622 2.138213 34 H 4.183216 4.779593 5.740411 0.973152 3.196666 35 H 2.820299 2.261845 6.217898 3.359199 4.117002 36 H 2.445831 7.131414 10.640984 6.088924 6.806512 37 H 4.402235 8.715759 11.481916 6.705894 7.458350 38 H 6.757168 10.800975 12.831265 8.110865 8.957918 39 H 7.134050 9.710898 9.881765 5.822820 7.400583 40 H 4.942821 7.308311 8.045761 3.607584 5.489095 41 H 6.581435 4.517917 2.592037 2.242769 3.719377 42 H 8.833903 4.509520 2.594363 5.982476 6.019441 43 H 7.283024 2.558713 4.510522 5.760232 5.363554 44 H 4.017080 2.321395 6.156234 3.364560 2.076264 45 H 3.479642 3.860707 6.737220 2.708458 2.046311 46 H 4.250759 4.676514 5.555199 2.581139 5.148597 47 H 3.533016 4.406279 6.614217 3.918919 5.946986 48 H 4.638846 3.521698 4.906915 3.300405 5.221767 6 7 8 9 10 6 N 0.000000 7 N 2.276319 0.000000 8 N 4.500518 6.471908 0.000000 9 N 9.286749 11.429731 7.635272 0.000000 10 C 1.325869 1.359186 5.794155 10.125831 0.000000 11 C 2.214979 1.321865 5.684468 11.444989 2.082909 12 C 2.435388 3.608409 3.357172 10.037571 3.469961 13 C 3.293336 4.373503 2.989051 10.055156 4.260622 14 C 4.620932 5.865783 2.479083 10.060487 5.714504 15 C 5.717894 6.863594 3.164933 10.365690 6.729273 16 C 4.742859 6.427452 1.306281 8.896210 6.002982 17 C 6.059013 8.041661 2.310799 7.761810 7.381105 18 C 5.297555 7.408585 1.378868 6.863941 6.614241 19 C 8.345723 10.537760 6.483479 1.168862 9.264444 20 C 5.706216 7.945706 2.458231 5.400198 6.955157 21 C 6.720219 8.979284 3.740118 4.834822 7.939539 22 C 7.442760 9.716833 4.881754 3.513938 8.567462 23 C 7.290341 9.533807 5.090820 2.593375 8.318684 24 C 6.364143 8.564794 4.240343 3.516735 7.380675 25 C 5.509036 7.725173 2.856575 4.838514 6.649296 26 C 3.982766 4.266257 4.449415 11.414074 4.569350 27 C 4.322743 4.316293 5.233874 11.635009 4.640678 28 C 5.383998 4.838079 6.584291 12.964166 5.447398 29 C 6.076474 5.292247 7.243112 14.025662 6.123180 30 C 5.840569 5.246911 6.703238 13.852981 6.068642 31 C 4.861657 4.751254 5.367118 12.610870 5.339580 32 H 2.099704 2.148293 6.429033 9.877360 1.081273 33 H 3.243526 2.150583 6.154671 12.367241 3.144759 34 H 3.200508 4.968526 2.012421 8.226089 4.325768 35 H 5.110055 6.102987 3.323029 10.952912 6.138169 36 H 6.919340 8.922402 3.353917 7.714081 8.229486 37 H 7.152908 9.361988 4.088116 5.638610 8.398832 38 H 8.325962 10.588110 5.844845 3.492557 9.430013 39 H 6.553522 8.649105 4.876754 3.498237 7.443578 40 H 4.982383 7.098513 2.495962 5.653800 6.090292 41 H 4.113579 4.395723 4.995856 10.857137 4.446755 42 H 7.011812 5.995303 8.319052 15.038432 6.928551 43 H 6.638269 5.922642 7.453065 14.745493 6.841089 44 H 3.266503 3.984178 4.028383 10.922428 4.127442 45 H 2.517655 4.206438 2.733146 9.157905 3.754961 46 H 5.602182 6.890801 2.980469 9.642073 6.602520 47 H 6.636372 7.867093 3.466014 10.536385 7.709911 48 H 6.040746 6.840441 4.172825 11.330153 6.899152 11 12 13 14 15 11 C 0.000000 12 C 2.530246 0.000000 13 C 3.346465 1.550027 0.000000 14 C 4.760341 2.543251 1.563124 0.000000 15 C 5.831681 3.905117 2.547207 1.528619 0.000000 16 C 5.429716 2.942147 2.519017 1.500019 2.483524 17 C 7.177811 4.721375 4.803258 3.907198 4.695026 18 C 6.680450 4.343690 4.276232 3.667063 4.352264 19 C 10.468663 8.951718 8.962995 8.922358 9.258762 20 C 7.425584 5.331527 5.298806 4.928947 5.475450 21 C 8.501841 6.435593 6.577663 6.150856 6.751601 22 C 9.391527 7.511048 7.645394 7.348814 7.867900 23 C 9.340372 7.662597 7.663723 7.548640 7.934344 24 C 8.371873 6.763094 6.600339 6.594918 6.885084 25 C 7.366185 5.548847 5.333318 5.230692 5.580299 26 C 3.213615 2.507951 1.520121 2.536114 3.005476 27 C 3.598584 3.565982 2.532624 3.632179 3.685604 28 C 4.223419 4.699986 3.805695 4.783237 4.699602 29 C 4.520017 5.058948 4.347581 5.136329 5.149539 30 C 4.213661 4.376927 3.844195 4.428671 4.684987 31 C 3.562670 3.100899 2.556298 3.123665 3.643045 32 H 3.126490 4.455864 5.186828 6.622555 7.578202 33 H 1.082209 2.864445 3.542341 4.815027 5.840805 34 H 4.337580 2.623655 1.926555 2.516522 3.089519 35 H 4.875403 2.758327 2.165677 1.094313 2.151788 36 H 8.083237 5.667284 5.857258 4.943292 5.702451 37 H 8.795148 6.632112 6.888185 6.321173 7.017789 38 H 10.276338 8.402939 8.623077 8.283981 8.839291 39 H 8.574484 7.190032 6.925481 7.069400 7.238770 40 H 6.727492 4.999599 4.575994 4.597907 4.828186 41 H 3.907277 3.806886 2.728371 3.877007 3.829971 42 H 5.341385 6.103882 5.430998 6.189338 6.121235 43 H 4.865775 5.057752 4.692070 5.101743 5.402122 44 H 2.749182 1.092666 2.188554 2.797939 4.217928 45 H 3.320073 1.092481 2.177771 2.755338 4.174286 46 H 6.013510 4.195755 2.770237 2.163843 1.092429 47 H 6.793645 4.708954 3.504986 2.172405 1.092448 48 H 5.791972 4.231709 2.805855 2.170434 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.430920 0.000000 18 C 2.227171 1.375159 0.000000 19 C 7.736417 6.607062 5.695085 0.000000 20 C 3.590593 2.532477 1.463802 4.231340 0.000000 21 C 4.723418 3.010440 2.498832 3.715090 1.403855 22 C 5.978083 4.391512 3.769407 2.451184 2.425892 23 C 6.327828 5.207790 4.270577 1.424513 2.806828 24 C 5.537488 4.950974 3.761006 2.452124 2.425599 25 C 4.153488 3.775560 2.485144 3.717389 1.403107 26 C 3.858798 6.225943 5.763767 10.348125 6.787213 27 C 4.889165 7.252031 6.595588 10.632928 7.434062 28 C 6.143322 8.540064 7.947782 11.980592 8.816152 29 C 6.580841 8.971749 8.571452 13.002249 9.588067 30 C 5.859277 8.171139 7.955785 12.780134 9.103542 31 C 4.508870 6.802334 6.592913 11.518837 7.762094 32 H 6.801681 8.011634 7.152515 9.108487 7.289872 33 H 5.681101 7.553486 7.197031 11.359370 8.091039 34 H 2.504783 4.263984 3.254669 7.161319 3.859959 35 H 2.112731 4.241626 4.322647 9.800964 5.692439 36 H 3.490177 1.080446 2.217707 6.599799 2.936171 37 H 4.833158 2.703955 2.724859 4.581274 2.162748 38 H 6.868761 5.049419 4.644229 2.671656 3.409794 39 H 6.178771 5.895867 4.631815 2.673846 3.409245 40 H 3.769421 4.054848 2.686132 4.592731 2.151221 41 H 4.922441 7.179345 6.343278 9.898868 6.998070 42 H 7.647201 10.039770 9.650702 14.029569 10.662682 43 H 6.495697 8.711774 8.641543 13.654557 9.862273 44 H 3.311170 5.000279 4.909634 9.818971 6.040616 45 H 2.550405 3.872188 3.483581 8.060879 4.417586 46 H 2.769511 4.829664 4.199110 8.572634 5.086666 47 H 2.706247 4.528939 4.410292 9.422172 5.580525 48 H 3.436944 5.724640 5.407154 10.239075 6.523462 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413238 1.404153 0.000000 24 C 2.786999 2.425809 1.402768 0.000000 25 C 2.413605 2.788332 2.414108 1.385023 0.000000 26 C 8.086383 9.135292 9.084537 7.952065 6.727685 27 C 8.791022 9.711241 9.464987 8.220483 7.118601 28 C 10.173024 11.097291 10.833264 9.571287 8.490951 29 C 10.905276 11.928195 11.792952 10.588970 9.428959 30 C 10.354434 11.473613 11.499110 10.390340 9.145037 31 C 8.991461 10.131144 10.212036 9.151512 7.876336 32 H 8.198570 8.665482 8.300789 7.398409 6.854046 33 H 9.183088 10.160220 10.179178 9.206694 8.121105 34 H 5.220395 6.103079 5.918327 4.759863 3.567974 35 H 6.804316 8.074220 8.403872 7.536888 6.159255 36 H 2.896315 4.224371 5.272927 5.299347 4.308929 37 H 1.085773 2.132159 3.391804 3.872670 3.402608 38 H 2.147108 1.084804 2.157856 3.407734 3.873113 39 H 3.871857 3.408054 2.156709 1.084872 2.147900 40 H 3.395508 3.872855 3.397927 2.143264 1.084548 41 H 8.374357 9.180868 8.801685 7.503036 6.501569 42 H 11.985058 12.998959 12.838175 11.615606 10.475907 43 H 11.063316 12.234221 12.345349 11.285786 10.009108 44 H 7.054592 8.212621 8.498792 7.680601 6.430198 45 H 5.434102 6.517412 6.757578 5.971546 4.769057 46 H 6.425418 7.413077 7.311270 6.170240 4.947088 47 H 6.748041 7.903449 8.085378 7.145183 5.844771 48 H 7.818378 8.921555 8.936678 7.832964 6.554382 26 27 28 29 30 26 C 0.000000 27 C 1.395764 0.000000 28 C 2.409055 1.386758 0.000000 29 C 2.827965 2.431213 1.386913 0.000000 30 C 2.445986 2.789010 2.383569 1.390828 0.000000 31 C 1.396139 2.380948 2.722901 2.394906 1.385412 32 H 5.537312 5.464232 6.237287 7.004584 7.062249 33 H 3.051759 3.543836 3.910485 3.883183 3.428179 34 H 3.193139 3.608188 4.994443 5.877591 5.634993 35 H 2.744736 4.028349 4.983711 5.036649 4.080199 36 H 7.272557 8.323482 9.604788 10.001232 9.152319 37 H 8.399552 9.240894 10.605286 11.222410 10.549213 38 H 10.126497 10.747290 12.134044 12.933918 12.432809 39 H 8.166825 8.252452 9.555444 10.668397 10.610361 40 H 5.879673 6.154771 7.510937 8.503100 8.312704 41 H 2.148167 1.082569 2.148274 3.406407 3.871452 42 H 3.911504 3.406476 2.147824 1.083773 2.164592 43 H 3.412667 3.872529 3.381541 2.164667 1.084078 44 H 2.756738 4.000277 4.935450 4.990898 4.059575 45 H 3.457054 4.466170 5.687552 6.118009 5.427582 46 H 3.345146 3.699201 4.806737 5.519544 5.288637 47 H 4.009623 4.741297 5.672888 6.004046 5.444019 48 H 2.664925 3.189708 3.957151 4.293551 3.912931 31 32 33 34 35 31 C 0.000000 32 H 6.375538 0.000000 33 H 2.974208 4.159603 0.000000 34 H 4.432863 4.956470 4.914291 0.000000 35 H 2.805966 7.122084 4.718080 3.519256 0.000000 36 H 7.787398 8.815687 8.460836 5.303707 5.182036 37 H 9.168134 8.730342 9.402229 5.772114 6.822299 38 H 11.076382 9.496220 11.042818 7.141380 8.947800 39 H 9.444264 7.357664 9.446272 5.012709 8.073584 40 H 7.098625 6.347709 7.459138 2.716765 5.609375 41 H 3.369714 5.122934 4.129004 3.169039 4.516738 42 H 3.389270 7.759896 4.642854 6.931242 6.044628 43 H 2.136044 7.854352 3.939425 6.555808 4.551452 44 H 2.821335 5.163222 2.714005 3.610398 2.564813 45 H 4.109973 4.602611 3.809556 2.499393 3.088328 46 H 4.285983 7.341342 6.183988 2.652904 3.059904 47 H 4.445695 8.559072 6.763564 3.918405 2.516404 48 H 3.106212 7.785745 5.646765 3.738664 2.476360 36 37 38 39 40 36 H 0.000000 37 H 2.229837 0.000000 38 H 4.671630 2.457821 0.000000 39 H 6.322571 4.957503 4.302431 0.000000 40 H 4.794314 4.299040 4.957646 2.474284 0.000000 41 H 8.255267 8.935225 10.239304 7.430014 5.488090 42 H 11.064658 12.305462 14.009115 11.656599 9.532282 43 H 9.639739 11.172877 13.160395 11.560483 9.222888 44 H 5.871848 7.101651 9.046411 8.177085 5.946068 45 H 4.768047 5.601331 7.373963 6.504348 4.386889 46 H 5.851175 6.848682 8.429672 6.410926 4.095124 47 H 5.432497 6.912475 8.817682 7.582022 5.222503 48 H 6.728997 8.089078 9.905067 8.108314 5.731036 41 42 43 44 45 41 H 0.000000 42 H 4.290287 0.000000 43 H 4.955048 2.524199 0.000000 44 H 4.483224 5.988664 4.535301 0.000000 45 H 4.534581 7.173603 6.082544 1.773214 0.000000 46 H 3.530310 6.484437 6.125702 4.746617 4.370209 47 H 4.906340 6.927004 6.029364 4.904014 4.842034 48 H 3.533129 5.199171 4.622413 4.430320 4.739679 46 47 48 46 H 0.000000 47 H 1.773903 0.000000 48 H 1.771308 1.770530 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372025 0.0717546 0.0647779 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6655761642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000107 0.000149 -0.000177 Rot= 1.000000 -0.000006 0.000001 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3417 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1150. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030811 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004643 0.000002244 -0.000000267 2 9 -0.000002522 -0.000002407 0.000001684 3 9 -0.000000495 0.000003260 -0.000000478 4 8 0.000006272 0.000001148 -0.000001102 5 7 -0.000014561 0.000002531 0.000000858 6 7 0.000006027 0.000003740 0.000005966 7 7 -0.000004875 -0.000003607 0.000000555 8 7 -0.000005026 0.000003573 -0.000001517 9 7 -0.000007639 -0.000000550 -0.000008633 10 6 -0.000002697 0.000000666 -0.000001015 11 6 -0.000004349 -0.000004303 0.000002744 12 6 0.000006596 -0.000006995 -0.000006363 13 6 -0.000004632 0.000008446 0.000003283 14 6 0.000013426 0.000005789 0.000005303 15 6 -0.000005638 -0.000002602 0.000001230 16 6 -0.000008219 -0.000012220 0.000000468 17 6 -0.000001858 -0.000008268 -0.000001512 18 6 0.000001283 0.000001659 0.000001712 19 6 0.000016999 0.000002527 0.000009727 20 6 0.000001994 -0.000001286 0.000000586 21 6 0.000004843 -0.000003316 0.000001832 22 6 -0.000002350 0.000001273 -0.000009852 23 6 -0.000001424 -0.000003669 -0.000002547 24 6 -0.000007855 0.000003348 -0.000001980 25 6 0.000005058 -0.000003262 -0.000000742 26 6 0.000005736 -0.000000833 0.000000042 27 6 0.000003243 -0.000003403 0.000002395 28 6 -0.000006344 0.000003946 -0.000000211 29 6 0.000006456 0.000000268 -0.000003826 30 6 -0.000001433 -0.000001274 0.000006560 31 6 -0.000003637 0.000008825 -0.000003688 32 1 -0.000000735 0.000002537 0.000001706 33 1 -0.000000982 0.000004223 -0.000000817 34 1 0.000001542 -0.000001303 -0.000002287 35 1 -0.000002908 0.000001872 -0.000001080 36 1 0.000001385 -0.000004257 0.000001283 37 1 -0.000001114 -0.000000245 0.000000306 38 1 0.000000807 -0.000002379 0.000002038 39 1 0.000004565 -0.000000408 -0.000001356 40 1 0.000001917 0.000000554 -0.000001168 41 1 -0.000001703 0.000004163 0.000001003 42 1 -0.000001351 0.000001076 0.000001831 43 1 -0.000003129 0.000000327 0.000001010 44 1 -0.000001488 0.000002734 -0.000002015 45 1 -0.000000620 -0.000001690 0.000003143 46 1 0.000002242 0.000002085 -0.000000342 47 1 0.000002177 -0.000001802 -0.000000971 48 1 0.000002372 -0.000002737 -0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016999 RMS 0.000004332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011169 RMS 0.000002643 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= -1.64D-08 DEPred=-1.98D-08 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.82D-03 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00300 0.00352 0.00666 0.00928 Eigenvalues --- 0.01011 0.01178 0.01278 0.01460 0.01632 Eigenvalues --- 0.01680 0.01805 0.01886 0.02047 0.02050 Eigenvalues --- 0.02122 0.02132 0.02152 0.02169 0.02174 Eigenvalues --- 0.02176 0.02197 0.02208 0.02212 0.02218 Eigenvalues --- 0.02231 0.02239 0.02255 0.02256 0.02267 Eigenvalues --- 0.02310 0.02421 0.02452 0.02491 0.03192 Eigenvalues --- 0.04219 0.04511 0.04685 0.05012 0.05403 Eigenvalues --- 0.05604 0.05646 0.05823 0.05948 0.06349 Eigenvalues --- 0.07129 0.08365 0.08567 0.09487 0.12671 Eigenvalues --- 0.15696 0.15855 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16013 0.16022 0.16301 0.16361 0.17166 Eigenvalues --- 0.18902 0.19328 0.20920 0.22043 0.22342 Eigenvalues --- 0.22498 0.22979 0.23213 0.23481 0.23863 Eigenvalues --- 0.24413 0.24600 0.24800 0.24920 0.24995 Eigenvalues --- 0.25020 0.25208 0.25282 0.26067 0.26088 Eigenvalues --- 0.26419 0.28309 0.29539 0.29721 0.30010 Eigenvalues --- 0.31359 0.33005 0.33679 0.34391 0.34496 Eigenvalues --- 0.34562 0.34581 0.34737 0.34937 0.35281 Eigenvalues --- 0.35396 0.35447 0.35487 0.35499 0.35548 Eigenvalues --- 0.35707 0.35741 0.35967 0.36201 0.37430 Eigenvalues --- 0.38823 0.39338 0.41483 0.41843 0.42264 Eigenvalues --- 0.42863 0.43324 0.44484 0.45188 0.46079 Eigenvalues --- 0.46501 0.46669 0.46765 0.47056 0.47194 Eigenvalues --- 0.47683 0.48003 0.49370 0.49999 0.52012 Eigenvalues --- 0.52384 0.53340 0.53631 0.55161 0.58692 Eigenvalues --- 0.63453 0.66951 1.22758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.99576486D-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: 1.09049 -0.07650 0.05401 -0.06800 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018626 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29713 -0.00000 0.00000 0.00000 0.00000 3.29714 R2 3.23731 0.00000 -0.00000 0.00000 0.00000 3.23732 R3 2.57071 0.00000 -0.00000 -0.00000 -0.00000 2.57071 R4 2.54272 0.00000 0.00001 0.00001 0.00001 2.54274 R5 2.66006 0.00001 0.00000 0.00002 0.00002 2.66008 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56797 0.00001 0.00000 0.00002 0.00002 2.56799 R8 2.55201 -0.00000 -0.00000 -0.00001 -0.00001 2.55200 R9 2.73151 -0.00001 0.00001 -0.00001 -0.00001 2.73151 R10 2.50553 -0.00000 -0.00000 -0.00000 -0.00001 2.50552 R11 2.56849 -0.00000 0.00000 -0.00000 -0.00000 2.56849 R12 2.49796 -0.00000 0.00000 -0.00001 -0.00000 2.49796 R13 2.46851 -0.00001 0.00000 -0.00001 -0.00001 2.46850 R14 2.60568 -0.00000 -0.00000 -0.00000 -0.00000 2.60568 R15 2.20883 -0.00001 0.00000 -0.00001 -0.00001 2.20882 R16 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00001 0.00001 2.04508 R18 2.92913 -0.00001 -0.00000 -0.00003 -0.00003 2.92909 R19 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R20 2.06449 0.00000 -0.00000 0.00001 0.00001 2.06450 R21 2.95388 0.00000 0.00001 0.00000 0.00001 2.95389 R22 2.87261 -0.00000 -0.00001 -0.00000 -0.00001 2.87260 R23 2.88867 0.00000 -0.00001 0.00001 -0.00000 2.88867 R24 2.83462 0.00000 -0.00000 0.00000 -0.00000 2.83462 R25 2.06795 0.00000 -0.00000 0.00001 0.00001 2.06796 R26 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06568 0.00000 -0.00000 0.00001 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R31 2.76619 -0.00000 0.00000 -0.00001 -0.00001 2.76618 R32 2.69194 0.00000 0.00000 0.00001 0.00001 2.69196 R33 2.65290 -0.00000 -0.00000 -0.00001 -0.00001 2.65289 R34 2.65149 0.00000 -0.00000 -0.00000 -0.00001 2.65148 R35 2.61437 -0.00001 0.00000 -0.00001 -0.00000 2.61437 R36 2.05181 0.00000 -0.00000 0.00001 0.00001 2.05182 R37 2.65346 0.00000 -0.00000 -0.00000 -0.00001 2.65346 R38 2.04998 0.00000 -0.00000 0.00001 0.00001 2.04999 R39 2.65085 -0.00000 -0.00000 -0.00000 -0.00000 2.65085 R40 2.61732 -0.00001 0.00000 -0.00001 -0.00001 2.61731 R41 2.05011 0.00000 -0.00000 0.00001 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 0.00000 2.63761 R44 2.63832 0.00000 -0.00000 0.00001 0.00001 2.63833 R45 2.62059 0.00000 -0.00000 0.00000 -0.00000 2.62059 R46 2.04576 -0.00000 0.00000 -0.00001 -0.00001 2.04575 R47 2.62089 -0.00000 -0.00000 -0.00001 -0.00001 2.62088 R48 2.62828 0.00000 -0.00000 0.00001 0.00001 2.62829 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61805 -0.00000 0.00000 -0.00001 -0.00000 2.61804 R51 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 A1 1.55915 0.00000 -0.00000 0.00000 0.00000 1.55915 A2 1.86069 0.00000 0.00001 0.00002 0.00002 1.86071 A3 1.91419 -0.00000 0.00000 0.00001 0.00001 1.91420 A4 2.10350 0.00001 -0.00001 0.00000 -0.00001 2.10349 A5 2.26211 -0.00001 0.00001 -0.00002 -0.00002 2.26209 A6 1.77519 -0.00000 -0.00000 -0.00002 -0.00002 1.77517 A7 1.77930 0.00000 -0.00000 -0.00000 -0.00001 1.77929 A8 1.95572 0.00000 0.00000 0.00001 0.00001 1.95572 A9 2.02345 -0.00000 0.00001 0.00001 0.00002 2.02347 A10 2.11386 0.00000 -0.00000 -0.00000 -0.00000 2.11385 A11 2.14585 -0.00000 -0.00000 -0.00001 -0.00001 2.14583 A12 1.93258 -0.00000 0.00000 -0.00000 0.00000 1.93259 A13 2.14067 0.00000 -0.00000 0.00003 0.00003 2.14069 A14 2.20988 -0.00000 -0.00000 -0.00003 -0.00003 2.20985 A15 1.95780 -0.00001 0.00000 -0.00001 -0.00001 1.95779 A16 1.90214 -0.00000 -0.00000 -0.00004 -0.00004 1.90211 A17 1.86127 0.00000 -0.00001 0.00001 0.00001 1.86127 A18 1.93080 0.00000 0.00001 -0.00001 -0.00001 1.93079 A19 1.91617 0.00000 -0.00000 0.00003 0.00003 1.91620 A20 1.89338 0.00000 0.00000 0.00003 0.00003 1.89341 A21 1.91614 0.00000 -0.00000 0.00002 0.00001 1.91616 A22 1.92772 0.00000 -0.00001 0.00002 0.00001 1.92773 A23 1.86379 -0.00000 0.00000 -0.00001 -0.00001 1.86379 A24 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A25 1.91190 -0.00000 0.00001 -0.00001 -0.00000 1.91190 A26 1.93162 -0.00000 0.00000 -0.00001 -0.00001 1.93160 A27 1.93634 -0.00000 -0.00000 0.00000 -0.00000 1.93634 A28 1.93081 0.00001 -0.00002 0.00006 0.00004 1.93085 A29 1.88253 -0.00000 0.00000 -0.00001 -0.00001 1.88252 A30 1.92281 -0.00001 0.00001 -0.00004 -0.00003 1.92278 A31 1.90455 0.00000 0.00000 0.00000 0.00000 1.90456 A32 1.88545 -0.00000 0.00000 -0.00000 -0.00000 1.88545 A33 1.92300 -0.00000 0.00001 -0.00002 -0.00001 1.92299 A34 1.93485 0.00000 -0.00000 0.00001 0.00001 1.93487 A35 1.93142 0.00001 -0.00001 0.00003 0.00002 1.93144 A36 1.89480 0.00000 -0.00000 -0.00000 -0.00000 1.89480 A37 1.88990 -0.00000 0.00000 -0.00002 -0.00002 1.88988 A38 1.88866 -0.00000 -0.00000 0.00000 0.00000 1.88866 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13333 0.00000 -0.00000 0.00001 0.00001 2.13334 A41 2.16360 -0.00000 0.00000 -0.00001 -0.00001 2.16359 A42 1.93253 -0.00000 0.00000 -0.00001 -0.00000 1.93252 A43 2.10348 0.00000 -0.00000 0.00002 0.00002 2.10350 A44 2.24704 -0.00000 -0.00000 -0.00001 -0.00001 2.24702 A45 1.99111 0.00000 -0.00000 0.00000 0.00000 1.99111 A46 2.08883 -0.00000 0.00000 -0.00001 -0.00000 2.08883 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.11579 -0.00000 0.00000 -0.00001 -0.00000 2.11578 A49 2.09739 -0.00000 -0.00000 -0.00000 -0.00000 2.09739 A50 2.07000 0.00000 -0.00000 0.00001 0.00001 2.07001 A51 2.11172 -0.00000 0.00000 -0.00001 -0.00000 2.11171 A52 2.09572 0.00000 -0.00000 -0.00000 -0.00000 2.09572 A53 2.07569 0.00000 0.00000 0.00001 0.00001 2.07570 A54 2.09306 0.00000 0.00000 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-3.13528 -0.00000 -0.00000 -0.00001 -0.00001 -3.13529 D99 3.13984 0.00000 -0.00000 0.00000 -0.00000 3.13984 D100 0.00463 0.00000 -0.00000 -0.00000 -0.00001 0.00463 D101 -3.10491 -0.00000 0.00000 -0.00003 -0.00003 -3.10494 D102 0.02638 -0.00000 0.00001 -0.00004 -0.00003 0.02635 D103 0.00009 -0.00000 -0.00000 -0.00001 -0.00002 0.00007 D104 3.13138 -0.00000 0.00000 -0.00003 -0.00002 3.13136 D105 -0.02212 -0.00000 0.00000 -0.00001 -0.00001 -0.02213 D106 3.10389 0.00000 -0.00000 0.00003 0.00003 3.10392 D107 -3.12637 -0.00000 0.00001 -0.00003 -0.00002 -3.12639 D108 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D109 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D110 0.00049 0.00000 -0.00000 0.00001 0.00001 0.00050 D111 0.00936 0.00000 -0.00000 0.00001 0.00001 0.00937 D112 -3.13072 0.00000 -0.00001 0.00002 0.00001 -3.13071 D113 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D114 -0.00084 0.00000 -0.00000 0.00002 0.00002 -0.00083 D115 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D116 3.13923 0.00000 -0.00000 0.00001 0.00001 3.13924 D117 0.00049 0.00000 -0.00000 0.00001 0.00001 0.00049 D118 3.13974 0.00000 -0.00001 0.00003 0.00002 3.13976 D119 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13951 D120 -0.00026 0.00000 -0.00000 0.00001 0.00001 -0.00025 D121 3.12632 0.00000 -0.00000 0.00003 0.00003 3.12635 D122 0.00008 -0.00000 -0.00000 -0.00001 -0.00002 0.00006 D123 -0.01298 0.00000 -0.00000 0.00001 0.00001 -0.01296 D124 -3.13922 -0.00000 0.00000 -0.00003 -0.00003 -3.13925 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000850 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-6.688773D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936811 8.034989 6.704484 2 9 0 -2.023399 10.801080 2.880201 3 9 0 2.345196 9.520391 -0.076737 4 8 0 1.115289 8.395651 4.412655 5 7 0 1.136879 11.175402 5.043658 6 7 0 2.199433 10.905811 5.846754 7 7 0 2.701114 12.568789 4.375533 8 7 0 -0.473055 7.343621 6.499103 9 7 0 3.681957 4.164130 12.060041 10 6 0 3.099652 11.771475 5.401613 11 6 0 1.460953 12.157475 4.175179 12 6 0 -0.068349 10.382099 5.129816 13 6 0 -0.037832 9.165585 4.169768 14 6 0 -1.324501 8.302623 4.377514 15 6 0 -1.316410 7.079949 3.460084 16 6 0 -1.447695 7.873771 5.809631 17 6 0 -2.168009 7.342335 8.069744 18 6 0 -0.856885 7.038191 7.787768 19 6 0 2.910434 4.656522 11.333039 20 6 0 0.107897 6.432751 8.707195 21 6 0 -0.194638 6.255417 10.066542 22 6 0 0.717357 5.674283 10.929399 23 6 0 1.968186 5.255308 10.448230 24 6 0 2.283385 5.431715 9.092765 25 6 0 1.361885 6.013306 8.237854 26 6 0 0.054762 9.653736 2.733144 27 6 0 1.168021 9.345017 1.949879 28 6 0 1.260183 9.832980 0.655084 29 6 0 0.277507 10.631268 0.088866 30 6 0 -0.837533 10.946411 0.858140 31 6 0 -0.927421 10.457455 2.151277 32 1 0 4.084176 11.831272 5.844659 33 1 0 0.766595 12.536416 3.436630 34 1 0 0.999942 7.991114 5.290190 35 1 0 -2.190038 8.926875 4.135255 36 1 0 -2.716707 7.184024 8.986932 37 1 0 -1.151913 6.585437 10.458492 38 1 0 0.474547 5.543911 11.978615 39 1 0 3.249726 5.109247 8.719735 40 1 0 1.604187 6.143955 7.188821 41 1 0 1.959664 8.732583 2.362402 42 1 0 0.387041 10.995146 -0.926099 43 1 0 -1.636687 11.567515 0.469796 44 1 0 -0.929569 11.019678 4.915984 45 1 0 -0.141838 10.035878 6.163379 46 1 0 -0.428131 6.472817 3.649154 47 1 0 -2.201865 6.462317 3.627255 48 1 0 -1.306037 7.385289 2.410536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807361 0.000000 3 F 8.723014 5.428468 0.000000 4 O 4.669270 4.240975 4.788773 0.000000 5 N 5.405135 3.848119 5.515209 2.850552 0.000000 6 N 5.946287 5.161754 6.085095 3.087541 1.358919 7 N 7.600366 5.261353 5.407597 4.464449 2.198807 8 N 2.567151 5.239660 7.478137 2.825397 4.403720 9 N 9.352733 12.683439 13.333335 9.109120 10.240360 10 C 7.217873 5.791791 5.970670 4.038803 2.082286 11 C 6.537018 3.956953 5.080835 3.785128 1.350462 12 C 4.026982 3.009739 5.803096 2.421011 1.445451 13 C 4.013367 2.877551 4.882367 1.407652 2.486563 14 C 2.843583 2.995445 5.898303 2.441816 3.841224 15 C 3.750191 3.831829 5.645548 2.924316 5.029818 16 C 1.744770 4.181164 7.193518 2.965263 4.262335 17 C 1.713114 6.238203 9.564418 5.026313 5.896769 18 C 2.548177 6.293195 8.846755 4.138062 5.349929 19 C 8.187052 11.556330 12.416106 8.068168 9.230254 20 C 3.980988 7.588055 9.575828 4.828135 6.080546 21 C 4.689330 8.697753 10.954310 6.185705 7.156014 22 C 6.064304 9.929017 11.771892 7.073341 8.067233 23 C 6.767663 10.196244 11.362570 6.856920 8.059031 24 C 6.303282 9.272239 10.039963 5.661518 7.120371 25 C 4.991715 7.942756 9.077387 4.513150 6.074598 26 C 5.228900 2.378398 3.627575 2.351224 2.970676 27 C 6.416548 3.629157 2.350249 2.639951 3.594822 28 C 7.579101 4.082924 1.345558 4.025698 4.590956 29 C 7.799930 3.621403 2.353042 4.939130 5.058119 30 C 6.860254 2.348644 3.610719 4.791082 4.633498 31 C 5.535133 1.360360 4.068433 3.679338 3.625280 32 H 8.027785 6.866715 6.589928 4.761136 3.123833 33 H 6.682584 3.332427 4.892048 4.268506 2.138225 34 H 4.183322 4.779597 5.740409 0.973151 3.196752 35 H 2.820296 2.261763 6.217835 3.359217 4.116970 36 H 2.445845 7.131335 10.641032 6.089027 6.806661 37 H 4.402231 8.715596 11.481932 6.705909 7.458335 38 H 6.757166 10.800865 12.831337 8.110901 8.958013 39 H 7.134035 9.710972 9.882018 5.822990 7.401074 40 H 4.942799 7.308379 8.045977 3.607805 5.489586 41 H 6.581473 4.517919 2.592040 2.242773 3.719338 42 H 8.833817 4.509524 2.594357 5.982476 6.019365 43 H 7.282884 2.558715 4.510522 5.760228 5.363454 44 H 4.016980 2.321348 6.156232 3.364566 2.076236 45 H 3.479688 3.860707 6.737218 2.708459 2.046315 46 H 4.250753 4.676540 5.555295 2.581156 5.148612 47 H 3.533098 4.406224 6.614162 3.918947 5.946981 48 H 4.638914 3.521764 4.906800 3.300322 5.221697 6 7 8 9 10 6 N 0.000000 7 N 2.276329 0.000000 8 N 4.500772 6.472039 0.000000 9 N 9.287253 11.430311 7.635268 0.000000 10 C 1.325866 1.359185 5.794361 10.126472 0.000000 11 C 2.214990 1.321863 5.684558 11.445412 2.082900 12 C 2.435387 3.608391 3.357243 10.037726 3.469939 13 C 3.293330 4.373324 2.989109 10.055237 4.260506 14 C 4.620970 5.865642 2.479069 10.060465 5.714442 15 C 5.717916 6.863375 3.164871 10.365564 6.729158 16 C 4.743014 6.427475 1.306274 8.896200 6.003077 17 C 6.059257 8.041852 2.310797 7.761801 7.381359 18 C 5.297839 7.408794 1.378866 6.863936 6.614522 19 C 8.346164 10.538248 6.483474 1.168858 9.264997 20 C 5.706567 7.946007 2.458223 5.400196 6.955533 21 C 6.720442 8.979512 3.740097 4.834822 7.939824 22 C 7.443031 9.717133 4.881731 3.513938 8.567818 23 C 7.290764 9.534246 5.090807 2.593378 8.319194 24 C 6.364696 8.565314 4.240333 3.516746 7.381291 25 C 5.509578 7.725634 2.856571 4.838522 6.649857 26 C 3.982696 4.265929 4.449457 11.414172 4.569125 27 C 4.322675 4.315886 5.233942 11.635155 4.640406 28 C 5.383920 4.837630 6.584343 12.964331 5.447105 29 C 6.076384 5.291821 7.243141 14.025803 6.122896 30 C 5.840469 5.246540 6.703238 13.853075 6.068386 31 C 4.861562 4.750927 5.367122 12.610944 5.339350 32 H 2.099700 2.148285 6.429282 9.878148 1.081274 33 H 3.243546 2.150570 6.154721 12.367607 3.144749 34 H 3.200625 4.968470 2.012570 8.226171 4.325775 35 H 5.110075 6.102838 3.323026 10.952912 6.138097 36 H 6.919599 8.922639 3.353914 7.714056 8.229779 37 H 7.152990 9.362089 4.088086 5.638615 8.398977 38 H 8.326159 10.588360 5.844823 3.492549 9.430306 39 H 6.554181 8.649731 4.876755 3.498244 7.444309 40 H 4.983045 7.099038 2.495966 5.653814 6.090937 41 H 4.113529 4.395329 4.995962 10.857314 4.446487 42 H 7.011725 5.994880 8.319076 15.038586 6.928268 43 H 6.638173 5.922317 7.453044 14.745570 6.840858 44 H 3.266489 3.984180 4.028407 10.922557 4.127427 45 H 2.517654 4.206472 2.733252 9.158027 3.754976 46 H 5.602229 6.890622 2.980357 9.641881 6.602435 47 H 6.636432 7.866901 3.465976 10.536265 7.709838 48 H 6.040694 6.840112 4.172765 11.329999 6.898932 11 12 13 14 15 11 C 0.000000 12 C 2.530228 0.000000 13 C 3.346310 1.550009 0.000000 14 C 4.760207 2.543245 1.563131 0.000000 15 C 5.831498 3.905106 2.547212 1.528619 0.000000 16 C 5.429712 2.942184 2.519057 1.500017 2.483498 17 C 7.177923 4.721431 4.803302 3.907201 4.695000 18 C 6.680587 4.343756 4.276281 3.667054 4.352213 19 C 10.469013 8.951835 8.963056 8.922334 9.258651 20 C 7.425792 5.331609 5.298855 4.928927 5.475371 21 C 8.501966 6.435582 6.577660 6.150828 6.751556 22 C 9.391710 7.511061 7.645399 7.348779 7.867832 23 C 9.340683 7.662701 7.663776 7.548610 7.934234 24 C 8.372269 6.763277 6.600434 6.594888 6.884932 25 C 7.366543 5.549038 5.333423 5.230666 5.580150 26 C 3.213338 2.507928 1.520116 2.536104 3.005484 27 C 3.598289 3.565971 2.532624 3.632170 3.685600 28 C 4.223109 4.699973 3.805688 4.783207 4.699578 29 C 4.519712 5.058940 4.347576 5.136294 5.149519 30 C 4.213366 4.376905 3.844182 4.428628 4.684972 31 C 3.562383 3.100867 2.556286 3.123637 3.643053 32 H 3.126480 4.455847 5.186724 6.622512 7.578100 33 H 1.082212 2.864453 3.542187 4.814867 5.840590 34 H 4.337551 2.623695 1.926579 2.516556 3.089498 35 H 4.875254 2.758331 2.165678 1.094319 2.151794 36 H 8.083380 5.667348 5.857306 4.943302 5.702431 37 H 8.795152 6.632009 6.888134 6.321140 7.017785 38 H 10.276470 8.402907 8.623059 8.283948 8.839248 39 H 8.574977 7.190279 6.925614 7.069377 7.238591 40 H 6.727925 4.999875 4.576151 4.597881 4.827987 41 H 3.907014 3.806878 2.728380 3.877020 3.829983 42 H 5.341098 6.103877 5.430992 6.189295 6.121202 43 H 4.865520 5.057734 4.692056 5.101690 5.402097 44 H 2.749175 1.092671 2.188536 2.797912 4.217909 45 H 3.320098 1.092484 2.177777 2.755391 4.174319 46 H 6.013374 4.195746 2.770266 2.163834 1.092427 47 H 6.793473 4.708956 3.504999 2.172414 1.092450 48 H 5.791714 4.231692 2.805832 2.170448 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430923 0.000000 18 C 2.227168 1.375159 0.000000 19 C 7.736408 6.607062 5.695084 0.000000 20 C 3.590582 2.532476 1.463799 4.231342 0.000000 21 C 4.723400 3.010446 2.498823 3.715098 1.403851 22 C 5.978062 4.391511 3.769394 2.451193 2.425883 23 C 6.327811 5.207782 4.270568 1.424521 2.806822 24 C 5.537469 4.950954 3.760994 2.452130 2.425590 25 C 4.153473 3.775544 2.485137 3.717396 1.403104 26 C 3.858811 6.225960 5.763801 10.348198 6.787256 27 C 4.889194 7.252074 6.595653 10.633046 7.434142 28 C 6.143326 8.540081 7.947830 11.980724 8.816224 29 C 6.580825 8.971735 8.571472 13.002357 9.588112 30 C 5.859238 8.171093 7.955771 12.780198 9.103550 31 C 4.508843 6.802300 6.592903 11.518884 7.762099 32 H 6.801811 8.011952 7.152858 9.109172 7.290331 33 H 5.681062 7.553550 7.197122 11.359667 8.091196 34 H 2.504898 4.264123 3.254806 7.161390 3.860073 35 H 2.112732 4.241634 4.322647 9.800960 5.692433 36 H 3.490184 1.080447 2.217702 6.599787 2.936163 37 H 4.833135 2.703972 2.724847 4.581288 2.162747 38 H 6.868742 5.049426 4.644220 2.671660 3.409788 39 H 6.178759 5.895848 4.631808 2.673843 3.409239 40 H 3.769405 4.054825 2.686125 4.592742 2.151220 41 H 4.922504 7.179431 6.343383 9.899018 6.998190 42 H 7.647176 10.039746 9.650716 14.029687 10.662726 43 H 6.495637 8.711696 8.641504 13.654602 9.862257 44 H 3.311161 5.000279 4.909651 9.819061 6.040655 45 H 2.550511 3.872309 3.483685 8.060969 4.417679 46 H 2.769449 4.829581 4.199001 8.572458 5.086523 47 H 2.706241 4.528938 4.410269 9.422080 5.580472 48 H 3.436936 5.724637 5.407110 10.238937 6.523377 21 22 23 24 25 21 C 0.000000 22 C 1.383465 0.000000 23 C 2.413238 1.404150 0.000000 24 C 2.786992 2.425800 1.402767 0.000000 25 C 2.413604 2.788327 2.414110 1.385021 0.000000 26 C 8.086377 9.135298 9.084597 7.952169 6.727788 27 C 8.791057 9.711291 9.465091 8.220632 7.118743 28 C 10.173052 11.097341 10.833377 9.571443 8.491092 29 C 10.905274 11.928215 11.793038 10.589102 9.429074 30 C 10.354390 11.473590 11.499154 10.390430 9.145115 31 C 8.991413 10.131114 10.212067 9.151589 7.876408 32 H 8.198945 8.665943 8.301420 7.399146 6.854704 33 H 9.183171 10.160358 10.179434 9.207023 8.121396 34 H 5.220460 6.103134 5.918404 4.759971 3.568115 35 H 6.804298 8.074200 8.403862 7.536880 6.159250 36 H 2.896325 4.224369 5.272908 5.299312 4.308899 37 H 1.085777 2.132164 3.391809 3.872667 3.402609 38 H 2.147108 1.084807 2.157852 3.407728 3.873112 39 H 3.871853 3.408045 2.156704 1.084875 2.147901 40 H 3.395508 3.872852 3.397931 2.143268 1.084550 41 H 8.374434 9.180957 8.801826 7.503220 6.501749 42 H 11.985055 12.998982 12.838268 11.615744 10.476024 43 H 11.063246 12.234174 12.345372 11.285858 10.009165 44 H 7.054541 8.212599 8.498864 7.680749 6.430345 45 H 5.434092 6.517414 6.757663 5.971710 4.769247 46 H 6.425313 7.412946 7.311094 6.170017 4.946865 47 H 6.748050 7.903427 8.085289 7.145026 5.844617 48 H 7.818327 8.921474 8.936547 7.832788 6.554218 26 27 28 29 30 26 C 0.000000 27 C 1.395764 0.000000 28 C 2.409046 1.386757 0.000000 29 C 2.827966 2.431219 1.386909 0.000000 30 C 2.445984 2.789015 2.383563 1.390832 0.000000 31 C 1.396143 2.380956 2.722897 2.394911 1.385409 32 H 5.537090 5.463949 6.236970 7.004277 7.061981 33 H 3.051465 3.543529 3.910139 3.882824 3.427820 34 H 3.193143 3.608182 4.994437 5.877592 5.634994 35 H 2.744698 4.028308 4.983637 5.036565 4.080107 36 H 7.272577 8.323528 9.604807 10.001219 9.152273 37 H 8.399495 9.240880 10.605260 11.222349 10.549108 38 H 10.126481 10.747318 12.134071 12.933914 12.432760 39 H 8.166973 8.252648 9.555655 10.668585 10.610507 40 H 5.879825 6.154962 7.511123 8.503259 8.312828 41 H 2.148168 1.082566 2.148274 3.406408 3.871453 42 H 3.911503 3.406480 2.147824 1.083771 2.164594 43 H 3.412667 3.872535 3.381538 2.164672 1.084079 44 H 2.756717 4.000268 4.935436 4.990887 4.059548 45 H 3.457050 4.466161 5.687542 6.118009 5.427579 46 H 3.345221 3.699293 4.806823 5.519627 5.288706 47 H 4.009608 4.741274 5.672825 6.003968 5.443942 48 H 2.664902 3.189624 3.957055 4.293500 3.912930 31 32 33 34 35 31 C 0.000000 32 H 6.375308 0.000000 33 H 2.973870 4.159589 0.000000 34 H 4.432871 4.956486 4.914255 0.000000 35 H 2.805895 7.122032 4.717895 3.519303 0.000000 36 H 7.787367 8.816054 8.460930 5.303846 5.182054 37 H 9.168028 8.730570 9.402199 5.772153 6.822270 38 H 11.076326 9.496617 11.042912 7.141419 8.947779 39 H 9.444392 7.358532 9.446691 5.012830 8.073585 40 H 7.098745 6.348440 7.459494 2.716967 5.609372 41 H 3.369720 5.122650 4.128744 3.169036 4.516723 42 H 3.389272 7.759580 4.642519 6.931241 6.044533 43 H 2.136041 7.854107 3.939116 6.555811 4.551347 44 H 2.821295 5.163212 2.714028 3.610435 2.564789 45 H 4.109967 4.602632 3.809606 2.499436 3.088413 46 H 4.286055 7.341267 6.183831 2.652850 3.059904 47 H 4.445655 8.559023 6.763340 3.918436 2.516397 48 H 3.106247 7.785522 5.646483 3.738578 2.476409 36 37 38 39 40 36 H 0.000000 37 H 2.229882 0.000000 38 H 4.671642 2.457829 0.000000 39 H 6.322533 4.957503 4.302423 0.000000 40 H 4.794275 4.299039 4.957647 2.474291 0.000000 41 H 8.255355 8.935257 10.239373 7.430243 5.488323 42 H 11.064633 12.305398 14.009114 11.656796 9.532441 43 H 9.639660 11.172741 13.160320 11.560612 9.222991 44 H 5.871859 7.101502 9.046343 8.177300 5.946292 45 H 4.768173 5.601231 7.373918 6.504565 4.387163 46 H 5.851092 6.848622 8.429568 6.410675 4.094840 47 H 5.432500 6.912550 8.817701 7.581820 5.222273 48 H 6.729003 8.089073 9.905013 8.108103 5.730822 41 42 43 44 45 41 H 0.000000 42 H 4.290288 0.000000 43 H 4.955052 2.524204 0.000000 44 H 4.483219 5.988655 4.535276 0.000000 45 H 4.534569 7.173605 6.082546 1.773239 0.000000 46 H 3.530416 6.484513 6.125755 4.746603 4.370205 47 H 4.906352 6.926905 6.029264 4.903988 4.842104 48 H 3.533032 5.199107 4.622426 4.430325 4.739706 46 47 48 46 H 0.000000 47 H 1.773901 0.000000 48 H 1.771298 1.770534 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372115 0.0717527 0.0647770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6682005753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000075 0.000067 -0.000076 Rot= 1.000000 -0.000002 -0.000000 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2772 2703. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1149. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030811 A.U. after 6 cycles NFock= 6 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 0.000001175 -0.000003544 -0.000002239 2 9 -0.000003300 0.000000462 0.000001065 3 9 -0.000003312 0.000003628 0.000002202 4 8 0.000002262 0.000002542 0.000001063 5 7 -0.000012416 -0.000005174 0.000006513 6 7 0.000001516 0.000007217 -0.000003872 7 7 -0.000004515 -0.000002218 0.000005045 8 7 0.000002269 -0.000000132 -0.000001786 9 7 0.000000263 -0.000000015 -0.000002882 10 6 0.000007531 0.000003154 0.000002590 11 6 -0.000002992 -0.000000632 -0.000002058 12 6 0.000002277 0.000003743 -0.000002605 13 6 -0.000004294 -0.000003492 0.000005616 14 6 0.000007719 0.000006314 0.000001345 15 6 -0.000004846 -0.000003158 -0.000001929 16 6 -0.000006323 -0.000000745 0.000001485 17 6 0.000000553 -0.000002491 0.000001513 18 6 -0.000000482 -0.000000890 -0.000001319 19 6 0.000002981 0.000000705 0.000000282 20 6 -0.000000215 -0.000001102 -0.000000958 21 6 0.000001781 -0.000002380 0.000003465 22 6 -0.000002596 0.000000325 -0.000002556 23 6 0.000003577 -0.000002139 -0.000000597 24 6 -0.000001595 0.000001504 -0.000002450 25 6 0.000005746 -0.000002758 -0.000002000 26 6 0.000003074 -0.000000806 -0.000002517 27 6 -0.000001249 -0.000000215 0.000002063 28 6 0.000002361 0.000002290 -0.000004692 29 6 0.000000480 0.000001418 0.000000654 30 6 -0.000001901 0.000000540 0.000003490 31 6 -0.000000594 0.000002099 -0.000005135 32 1 -0.000000998 0.000002098 0.000001811 33 1 -0.000001377 0.000001633 0.000001128 34 1 -0.000001227 0.000000558 -0.000002790 35 1 0.000000295 -0.000000855 -0.000000186 36 1 0.000001213 -0.000003195 -0.000000080 37 1 0.000001063 -0.000001590 -0.000000647 38 1 0.000000925 -0.000002002 0.000000265 39 1 0.000003155 0.000000282 -0.000001365 40 1 0.000001514 -0.000000002 -0.000000216 41 1 -0.000000505 0.000002289 0.000001598 42 1 -0.000000761 0.000001421 0.000000943 43 1 -0.000001880 0.000000208 0.000001189 44 1 -0.000002124 -0.000002207 0.000001595 45 1 -0.000001846 -0.000001235 0.000000446 46 1 0.000003254 0.000000752 -0.000000045 47 1 0.000003019 -0.000000306 -0.000000600 48 1 0.000001341 -0.000001897 -0.000001844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012416 RMS 0.000002823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007167 RMS 0.000001573 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= -7.08D-09 DEPred=-6.69D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.79D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00295 0.00366 0.00598 0.00869 Eigenvalues --- 0.00965 0.01177 0.01255 0.01482 0.01628 Eigenvalues --- 0.01638 0.01805 0.01884 0.02044 0.02047 Eigenvalues --- 0.02122 0.02132 0.02153 0.02172 0.02173 Eigenvalues --- 0.02175 0.02200 0.02209 0.02215 0.02229 Eigenvalues --- 0.02233 0.02238 0.02253 0.02258 0.02267 Eigenvalues --- 0.02315 0.02421 0.02448 0.02493 0.03198 Eigenvalues --- 0.04455 0.04575 0.04741 0.05011 0.05472 Eigenvalues --- 0.05579 0.05653 0.05895 0.05957 0.06385 Eigenvalues --- 0.07150 0.08392 0.08578 0.09556 0.12683 Eigenvalues --- 0.15429 0.15751 0.15886 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16024 0.16213 0.16467 0.16799 Eigenvalues --- 0.18898 0.19328 0.20598 0.22041 0.22374 Eigenvalues --- 0.22466 0.22975 0.23282 0.23545 0.23889 Eigenvalues --- 0.24523 0.24564 0.24856 0.24888 0.24992 Eigenvalues --- 0.25008 0.25194 0.25441 0.26089 0.26320 Eigenvalues --- 0.26697 0.29046 0.29604 0.29759 0.30055 Eigenvalues --- 0.31468 0.33460 0.34270 0.34468 0.34519 Eigenvalues --- 0.34553 0.34643 0.34944 0.35150 0.35297 Eigenvalues --- 0.35396 0.35456 0.35483 0.35524 0.35548 Eigenvalues --- 0.35713 0.35816 0.35983 0.36470 0.37147 Eigenvalues --- 0.39086 0.39817 0.41476 0.42041 0.42270 Eigenvalues --- 0.42914 0.43392 0.44692 0.45189 0.46173 Eigenvalues --- 0.46593 0.46682 0.46896 0.47133 0.47558 Eigenvalues --- 0.47749 0.47990 0.49414 0.50704 0.51487 Eigenvalues --- 0.52433 0.53436 0.54256 0.55278 0.58475 Eigenvalues --- 0.63702 0.66648 1.22462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.97870779D-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: 1.42773 -0.42773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29714 -0.00000 0.00000 -0.00001 -0.00000 3.29713 R2 3.23732 0.00000 0.00000 0.00001 0.00001 3.23732 R3 2.57071 0.00000 -0.00000 0.00000 0.00000 2.57071 R4 2.54274 -0.00000 0.00001 -0.00000 0.00000 2.54274 R5 2.66008 -0.00000 0.00001 -0.00000 0.00001 2.66008 R6 1.83899 -0.00000 -0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 0.00001 0.00001 0.00001 0.00001 2.56800 R8 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R9 2.73151 -0.00000 -0.00000 -0.00000 -0.00000 2.73150 R10 2.50552 0.00000 -0.00000 0.00000 -0.00000 2.50552 R11 2.56849 -0.00000 -0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 -0.00000 0.00000 0.00000 2.49796 R13 2.46850 -0.00000 -0.00001 0.00000 -0.00000 2.46850 R14 2.60568 -0.00000 -0.00000 -0.00000 -0.00000 2.60568 R15 2.20882 -0.00000 -0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 0.00000 2.04509 R18 2.92909 0.00000 -0.00001 0.00000 -0.00001 2.92908 R19 2.06485 -0.00000 0.00000 -0.00000 0.00000 2.06485 R20 2.06450 0.00000 0.00000 -0.00000 0.00000 2.06450 R21 2.95389 -0.00000 0.00001 -0.00002 -0.00001 2.95388 R22 2.87260 0.00000 -0.00000 0.00001 0.00001 2.87261 R23 2.88867 0.00000 -0.00000 0.00001 0.00001 2.88868 R24 2.83462 0.00000 -0.00000 0.00000 -0.00000 2.83462 R25 2.06796 -0.00000 0.00000 -0.00000 0.00000 2.06797 R26 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R31 2.76618 0.00000 -0.00000 0.00000 0.00000 2.76618 R32 2.69196 -0.00000 0.00001 -0.00000 0.00000 2.69196 R33 2.65289 0.00000 -0.00000 0.00000 0.00000 2.65290 R34 2.65148 0.00000 -0.00000 0.00001 0.00000 2.65149 R35 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 -0.00000 0.00000 -0.00000 0.00000 2.05182 R37 2.65346 0.00000 -0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 0.00000 -0.00000 0.00000 0.00000 2.65085 R40 2.61731 -0.00000 -0.00000 -0.00000 -0.00000 2.61731 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63833 0.00000 0.00000 0.00001 0.00001 2.63834 R45 2.62059 0.00000 -0.00000 0.00000 0.00000 2.62060 R46 2.04575 -0.00000 -0.00000 0.00000 -0.00000 2.04575 R47 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62087 R48 2.62829 0.00000 0.00000 0.00000 0.00001 2.62830 R49 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 -0.00000 -0.00000 -0.00000 -0.00001 2.61804 R51 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 A1 1.55915 0.00000 0.00000 -0.00000 -0.00000 1.55915 A2 1.86071 -0.00000 0.00001 -0.00002 -0.00001 1.86070 A3 1.91420 -0.00001 0.00000 -0.00002 -0.00002 1.91418 A4 2.10349 0.00001 -0.00000 0.00002 0.00002 2.10351 A5 2.26209 -0.00000 -0.00001 -0.00001 -0.00001 2.26208 A6 1.77517 0.00001 -0.00001 0.00002 0.00001 1.77518 A7 1.77929 0.00001 -0.00000 0.00001 0.00001 1.77930 A8 1.95572 -0.00000 0.00000 0.00000 0.00000 1.95573 A9 2.02347 -0.00001 0.00001 -0.00002 -0.00001 2.02346 A10 2.11385 0.00000 -0.00000 0.00001 0.00001 2.11386 A11 2.14583 0.00000 -0.00001 0.00001 0.00001 2.14584 A12 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A13 2.14069 0.00000 0.00001 0.00000 0.00001 2.14071 A14 2.20985 -0.00000 -0.00001 -0.00001 -0.00002 2.20983 A15 1.95779 -0.00000 -0.00001 0.00001 0.00000 1.95779 A16 1.90211 0.00000 -0.00002 0.00002 0.00001 1.90211 A17 1.86127 0.00000 0.00000 -0.00000 0.00000 1.86127 A18 1.93079 -0.00000 -0.00000 -0.00000 -0.00001 1.93078 A19 1.91620 -0.00000 0.00001 -0.00001 -0.00000 1.91620 A20 1.89341 -0.00000 0.00001 -0.00001 0.00000 1.89341 A21 1.91616 -0.00000 0.00001 -0.00001 -0.00001 1.91615 A22 1.92773 0.00000 0.00000 0.00001 0.00001 1.92774 A23 1.86379 -0.00000 -0.00000 -0.00002 -0.00002 1.86377 A24 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A25 1.91190 0.00000 -0.00000 0.00002 0.00002 1.91192 A26 1.93160 -0.00000 -0.00001 0.00000 -0.00000 1.93160 A27 1.93634 0.00000 -0.00000 0.00001 0.00001 1.93635 A28 1.93085 0.00000 0.00002 -0.00001 0.00001 1.93086 A29 1.88252 -0.00000 -0.00001 0.00001 0.00000 1.88252 A30 1.92278 -0.00000 -0.00001 -0.00002 -0.00003 1.92275 A31 1.90456 0.00000 0.00000 0.00001 0.00001 1.90456 A32 1.88545 0.00000 -0.00000 0.00001 0.00001 1.88546 A33 1.92299 -0.00000 -0.00000 -0.00002 -0.00002 1.92297 A34 1.93487 0.00000 0.00000 0.00000 0.00001 1.93487 A35 1.93144 0.00000 0.00001 0.00002 0.00003 1.93147 A36 1.89480 0.00000 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2.09306 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.08859 0.00000 -0.00000 -0.00000 -0.00000 2.08858 A57 2.09648 -0.00000 0.00000 0.00000 0.00000 2.09648 A58 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A59 2.08720 0.00000 -0.00000 0.00000 -0.00000 2.08720 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 -0.00000 -0.00000 -0.00000 -0.00001 2.08865 A62 2.10043 -0.00000 0.00000 -0.00000 0.00000 2.10043 A63 2.11027 -0.00000 -0.00000 -0.00000 -0.00001 2.11026 A64 2.07968 0.00000 0.00000 0.00000 0.00000 2.07969 A65 2.09322 0.00000 0.00000 -0.00000 0.00000 2.09322 A66 2.10355 -0.00000 0.00000 -0.00001 -0.00001 2.10354 A67 2.13636 0.00000 -0.00001 0.00001 0.00001 2.13637 A68 2.04267 -0.00000 0.00000 -0.00000 0.00000 2.04267 A69 2.09340 0.00000 -0.00001 0.00000 -0.00000 2.09340 A70 2.08811 -0.00000 0.00000 -0.00001 -0.00001 2.08810 A71 2.10163 0.00000 0.00000 0.00001 0.00001 2.10164 A72 2.07106 0.00000 -0.00000 0.00000 -0.00000 2.07106 A73 2.07489 -0.00000 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-3.01740 0.00000 0.00001 0.00006 0.00007 -3.01733 D8 0.00959 0.00000 -0.00000 0.00002 0.00002 0.00961 D9 3.07082 -0.00000 -0.00008 -0.00002 -0.00009 3.07073 D10 -0.01191 -0.00000 0.00000 -0.00003 -0.00003 -0.01194 D11 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D12 -3.06362 0.00000 0.00009 0.00001 0.00010 -3.06353 D13 0.08872 0.00000 0.00009 0.00003 0.00012 0.08884 D14 -1.57490 -0.00000 -0.00002 -0.00000 -0.00002 -1.57492 D15 2.56411 0.00000 0.00000 -0.00002 -0.00001 2.56410 D16 0.52345 -0.00000 -0.00000 -0.00002 -0.00002 0.52344 D17 1.46842 -0.00000 -0.00011 -0.00005 -0.00015 1.46827 D18 -0.67575 -0.00000 -0.00009 -0.00006 -0.00015 -0.67590 D19 -2.71641 -0.00000 -0.00010 -0.00006 -0.00016 -2.71656 D20 -0.00465 0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D21 3.12919 -0.00000 -0.00001 -0.00001 -0.00002 3.12917 D22 -0.00211 -0.00000 0.00000 -0.00002 -0.00001 -0.00212 D23 -3.13580 0.00000 0.00001 -0.00001 0.00000 -3.13580 D24 0.00828 0.00000 -0.00000 0.00003 0.00002 0.00830 D25 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13859 D26 -0.00380 -0.00000 0.00002 -0.00003 -0.00001 -0.00381 D27 -3.13803 -0.00000 -0.00000 0.00002 0.00002 -3.13801 D28 0.00755 -0.00000 0.00001 -0.00001 -0.00000 0.00755 D29 3.13976 -0.00000 -0.00001 -0.00001 -0.00002 3.13974 D30 0.95918 -0.00000 0.00003 -0.00010 -0.00006 0.95912 D31 3.07903 -0.00000 0.00004 -0.00010 -0.00006 3.07897 D32 -1.08222 0.00000 0.00003 -0.00008 -0.00005 -1.08227 D33 3.08706 0.00000 0.00001 -0.00006 -0.00006 3.08700 D34 -1.07628 0.00000 0.00001 -0.00007 -0.00005 -1.07633 D35 1.04566 0.00000 0.00001 -0.00005 -0.00004 1.04562 D36 -1.10697 -0.00000 0.00002 -0.00009 -0.00007 -1.10703 D37 1.01288 -0.00000 0.00003 -0.00009 -0.00006 1.01282 D38 3.13482 -0.00000 0.00003 -0.00008 -0.00005 3.13477 D39 -1.01303 0.00000 0.00002 -0.00001 0.00001 -1.01302 D40 1.12646 -0.00000 0.00002 -0.00003 -0.00002 1.12645 D41 -3.09806 0.00000 0.00002 -0.00002 -0.00000 -3.09806 D42 -3.12590 0.00000 0.00001 0.00001 0.00002 -3.12588 D43 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-0.00000 0.00000 0.00000 -0.00078 D116 3.13924 0.00000 0.00000 0.00001 0.00001 3.13925 D117 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00050 D118 3.13976 0.00000 0.00001 0.00000 0.00001 3.13977 D119 -3.13951 -0.00000 -0.00000 -0.00001 -0.00001 -3.13952 D120 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D121 3.12635 0.00000 0.00001 0.00000 0.00001 3.12637 D122 0.00006 0.00000 -0.00001 0.00001 -0.00000 0.00006 D123 -0.01296 -0.00000 0.00001 -0.00000 0.00000 -0.01296 D124 -3.13925 -0.00000 -0.00001 -0.00000 -0.00001 -3.13927 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000539 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-2.078975D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936845 8.034927 6.704480 2 9 0 -2.023441 10.801095 2.880110 3 9 0 2.345237 9.520332 -0.076675 4 8 0 1.115290 8.395782 4.412710 5 7 0 1.136798 11.175482 5.043739 6 7 0 2.199311 10.905926 5.846912 7 7 0 2.701144 12.568722 4.375554 8 7 0 -0.473058 7.343677 6.499102 9 7 0 3.681964 4.164013 12.059943 10 6 0 3.099600 11.771500 5.401735 11 6 0 1.460977 12.157437 4.175166 12 6 0 -0.068435 10.382184 5.129827 13 6 0 -0.037862 9.165668 4.169795 14 6 0 -1.324503 8.302671 4.377528 15 6 0 -1.316361 7.079967 3.460128 16 6 0 -1.447712 7.873808 5.809640 17 6 0 -2.168015 7.342284 8.069734 18 6 0 -0.856878 7.038197 7.787757 19 6 0 2.910455 4.656457 11.332965 20 6 0 0.107917 6.432752 8.707167 21 6 0 -0.194547 6.255557 10.066549 22 6 0 0.717447 5.674402 10.929390 23 6 0 1.968206 5.255270 10.448173 24 6 0 2.283335 5.431548 9.092675 25 6 0 1.361839 6.013159 8.237776 26 6 0 0.054752 9.653780 2.733156 27 6 0 1.168030 9.345038 1.949930 28 6 0 1.260208 9.832944 0.655113 29 6 0 0.277536 10.631190 0.088837 30 6 0 -0.837526 10.946355 0.858076 31 6 0 -0.927434 10.457461 2.151231 32 1 0 4.084102 11.831304 5.844832 33 1 0 0.766691 12.536350 3.436535 34 1 0 0.999915 7.991207 5.290222 35 1 0 -2.190056 8.926895 4.135247 36 1 0 -2.716705 7.183913 8.986917 37 1 0 -1.151758 6.585718 10.458535 38 1 0 0.474696 5.544137 11.978635 39 1 0 3.249626 5.108962 8.719612 40 1 0 1.604088 6.143706 7.188718 41 1 0 1.959673 8.732642 2.362508 42 1 0 0.387081 10.995013 -0.926146 43 1 0 -1.636689 11.567420 0.469686 44 1 0 -0.929645 11.019757 4.915934 45 1 0 -0.141990 10.035968 6.163388 46 1 0 -0.428041 6.472899 3.649221 47 1 0 -2.201773 6.462285 3.627330 48 1 0 -1.306001 7.385250 2.410562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807473 0.000000 3 F 8.723009 5.428469 0.000000 4 O 4.669286 4.240993 4.788732 0.000000 5 N 5.405157 3.848190 5.515296 2.850508 0.000000 6 N 5.946273 5.161835 6.085232 3.087533 1.358927 7 N 7.600403 5.261422 5.407559 4.464274 2.198810 8 N 2.567149 5.239707 7.478065 2.825386 4.403686 9 N 9.352732 12.683526 13.333210 9.109108 10.240395 10 C 7.217880 5.791876 5.970745 4.038703 2.082304 11 C 6.537076 3.957020 5.080786 3.784967 1.350461 12 C 4.027024 3.009777 5.803125 2.421003 1.445448 13 C 4.013391 2.877574 4.882362 1.407655 2.486556 14 C 2.843596 2.995479 5.898272 2.441823 3.841208 15 C 3.750165 3.831863 5.645499 2.924330 5.029817 16 C 1.744768 4.181222 7.193484 2.965275 4.262318 17 C 1.713118 6.238307 9.564378 5.026309 5.896765 18 C 2.548180 6.293272 8.846685 4.138047 5.349908 19 C 8.187054 11.556412 12.415983 8.068153 9.230271 20 C 3.980992 7.588129 9.575732 4.828110 6.080526 21 C 4.689336 8.697797 10.954189 6.185639 7.155890 22 C 6.064306 9.929067 11.771761 7.073282 8.067133 23 C 6.767663 10.196323 11.362453 6.856902 8.059036 24 C 6.303280 9.272341 10.039869 5.661544 7.120478 25 C 4.991716 7.942861 9.077303 4.513182 6.074710 26 C 5.228934 2.378406 3.627572 2.351212 2.970723 27 C 6.416551 3.629162 2.350250 2.639915 3.594879 28 C 7.579113 4.082925 1.345559 4.025664 4.591043 29 C 7.799972 3.621404 2.353038 4.939105 5.058225 30 C 6.860320 2.348641 3.610718 4.791068 4.633598 31 C 5.535204 1.360360 4.068433 3.679338 3.625356 32 H 8.027775 6.866803 6.590030 4.761053 3.123852 33 H 6.682698 3.332500 4.891913 4.268341 2.138234 34 H 4.183314 4.779623 5.740357 0.973150 3.196733 35 H 2.820329 2.261803 6.217824 3.359223 4.116972 36 H 2.445855 7.131459 10.640997 6.089022 6.806670 37 H 4.402235 8.715604 11.481793 6.705806 7.458112 38 H 6.757171 10.800900 12.831194 8.110824 8.957857 39 H 7.134036 9.711097 9.881942 5.823057 7.401268 40 H 4.942801 7.308512 8.045921 3.607907 5.489816 41 H 6.581445 4.517920 2.592051 2.242718 3.719354 42 H 8.833858 4.509524 2.594351 5.982447 6.019482 43 H 7.282964 2.558706 4.510522 5.760218 5.363563 44 H 4.017084 2.321375 6.156238 3.364556 2.076239 45 H 3.479679 3.860725 6.737252 2.708476 2.046315 46 H 4.250722 4.676549 5.555198 2.581136 5.148562 47 H 3.533041 4.406292 6.614122 3.918947 5.946974 48 H 4.638907 3.521816 4.906777 3.300366 5.221757 6 7 8 9 10 6 N 0.000000 7 N 2.276317 0.000000 8 N 4.500725 6.471948 0.000000 9 N 9.287271 11.430266 7.635275 0.000000 10 C 1.325866 1.359183 5.794283 10.126437 0.000000 11 C 2.214983 1.321864 5.684493 11.445406 2.082907 12 C 2.435404 3.608386 3.357254 10.037811 3.469954 13 C 3.293352 4.373245 2.989100 10.055252 4.260482 14 C 4.620962 5.865580 2.479054 10.060453 5.714408 15 C 5.717924 6.863292 3.164818 10.365465 6.729118 16 C 4.742986 6.427428 1.306273 8.896204 6.003036 17 C 6.059210 8.041849 2.310793 7.761793 7.381323 18 C 5.297783 7.408736 1.378864 6.863934 6.614452 19 C 8.346159 10.538184 6.483482 1.168856 9.264939 20 C 5.706512 7.945931 2.458224 5.400194 6.955449 21 C 6.720255 8.979337 3.740087 4.834823 7.939617 22 C 7.442873 9.716968 4.881725 3.513941 8.567627 23 C 7.290743 9.534174 5.090813 2.593378 8.319125 24 C 6.364813 8.565340 4.240348 3.516744 7.381349 25 C 5.509697 7.725666 2.856591 4.838520 6.649920 26 C 3.982772 4.265882 4.449439 11.414164 4.569151 27 C 4.322774 4.315811 5.233888 11.635086 4.640435 28 C 5.384049 4.837608 6.584290 12.964252 5.447181 29 C 6.076523 5.291866 7.243109 14.025758 6.123009 30 C 5.840590 5.246609 6.703231 13.853078 6.068497 31 C 4.861657 4.750959 5.367131 12.610972 5.339426 32 H 2.099706 2.148287 6.429197 9.878090 1.081275 33 H 3.243547 2.150561 6.154685 12.367619 3.144752 34 H 3.200632 4.968344 2.012545 8.226173 4.325705 35 H 5.110079 6.102826 3.323022 10.952921 6.138096 36 H 6.919554 8.922664 3.353908 7.714029 8.229756 37 H 7.152687 9.361829 4.088061 5.638620 8.398667 38 H 8.325929 10.588140 5.844815 3.492552 9.430046 39 H 6.554416 8.649838 4.876781 3.498236 7.444477 40 H 4.983320 7.099173 2.496004 5.653811 6.091136 41 H 4.113595 4.395184 4.995880 10.857205 4.446458 42 H 7.011877 5.994953 8.319039 15.038528 6.928402 43 H 6.638300 5.922432 7.453047 14.745595 6.840993 44 H 3.266503 3.984210 4.028456 10.922684 4.127460 45 H 2.517672 4.206495 2.733266 9.158157 3.755008 46 H 5.602192 6.890458 2.980286 9.641749 6.602327 47 H 6.636417 7.866830 3.465889 10.536099 7.709788 48 H 6.040767 6.840086 4.172731 11.329904 6.898957 11 12 13 14 15 11 C 0.000000 12 C 2.530218 0.000000 13 C 3.346227 1.550002 0.000000 14 C 4.760154 2.543232 1.563125 0.000000 15 C 5.831431 3.905105 2.547221 1.528625 0.000000 16 C 5.429683 2.942193 2.519062 1.500017 2.483474 17 C 7.177948 4.721470 4.803312 3.907204 4.694954 18 C 6.680561 4.343787 4.276280 3.667047 4.352154 19 C 10.468991 8.951908 8.963066 8.922323 9.258560 20 C 7.425754 5.331648 5.298851 4.928915 5.475297 21 C 8.501843 6.435540 6.577614 6.150808 6.751512 22 C 9.391599 7.511042 7.645362 7.348759 7.867774 23 C 9.340653 7.662764 7.663782 7.548597 7.934146 24 C 8.372320 6.763414 6.600481 6.594881 6.884815 25 C 7.366599 5.549181 5.333474 5.230661 5.580032 26 C 3.213279 2.507943 1.520119 2.536099 3.005487 27 C 3.598205 3.565986 2.532617 3.632145 3.685572 28 C 4.223073 4.700002 3.805684 4.783183 4.699542 29 C 4.519740 5.058980 4.347580 5.136282 5.149494 30 C 4.213422 4.376945 3.844189 4.428628 4.684966 31 C 3.562406 3.100899 2.556300 3.123649 3.643068 32 H 3.126488 4.455866 5.186709 6.622480 7.578062 33 H 1.082212 2.864455 3.542100 4.814830 5.840529 34 H 4.337442 2.623713 1.926577 2.516533 3.089456 35 H 4.875248 2.758320 2.165674 1.094321 2.151807 36 H 8.083435 5.667399 5.857322 4.943310 5.702383 37 H 8.794951 6.631883 6.888044 6.321109 7.017769 38 H 10.276313 8.402848 8.623003 8.283928 8.839209 39 H 8.575095 7.190477 6.925697 7.069380 7.238458 40 H 6.728071 5.000106 4.576260 4.597888 4.827835 41 H 3.906872 3.806871 2.728359 3.876982 3.829948 42 H 5.341148 6.103922 5.430994 6.189279 6.121168 43 H 4.865618 5.057778 4.692064 5.101693 5.402091 44 H 2.749205 1.092672 2.188526 2.797919 4.217922 45 H 3.320115 1.092486 2.177770 2.755350 4.174291 46 H 6.013234 4.195714 2.770242 2.163826 1.092429 47 H 6.793425 4.708952 3.505005 2.172423 1.092448 48 H 5.791697 4.231735 2.805880 2.170474 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.430921 0.000000 18 C 2.227168 1.375158 0.000000 19 C 7.736413 6.607057 5.695084 0.000000 20 C 3.590583 2.532476 1.463799 4.231342 0.000000 21 C 4.723392 3.010452 2.498820 3.715099 1.403852 22 C 5.978056 4.391510 3.769390 2.451197 2.425881 23 C 6.327814 5.207776 4.270567 1.424523 2.806821 24 C 5.537478 4.950943 3.760993 2.452131 2.425586 25 C 4.153485 3.775537 2.485141 3.717397 1.403106 26 C 3.858815 6.225975 5.763795 10.348187 6.787242 27 C 4.889170 7.252049 6.595604 10.632975 7.434077 28 C 6.143305 8.540065 7.947784 11.980645 8.816159 29 C 6.580823 8.971752 8.571456 13.002311 9.588079 30 C 5.859254 8.171140 7.955787 12.780198 9.103554 31 C 4.508870 6.802356 6.592933 11.518909 7.762122 32 H 6.801763 8.011895 7.152770 9.109088 7.290224 33 H 5.681066 7.553632 7.197138 11.359667 8.091196 34 H 2.504887 4.264102 3.254780 7.161386 3.860046 35 H 2.112737 4.241659 4.322658 9.800969 5.692441 36 H 3.490185 1.080448 2.217696 6.599765 2.936153 37 H 4.833113 2.703986 2.724839 4.581293 2.162746 38 H 6.868735 5.049432 4.644218 2.671663 3.409790 39 H 6.178779 5.895838 4.631812 2.673838 3.409240 40 H 3.769429 4.054817 2.686134 4.592742 2.151223 41 H 4.922458 7.179369 6.343298 9.898908 6.998085 42 H 7.647170 10.039761 9.650696 14.029629 10.662686 43 H 6.495660 8.711763 8.641535 13.654624 9.862280 44 H 3.311209 5.000383 4.909734 9.819177 6.040745 45 H 2.550488 3.872320 3.483715 8.061084 4.417740 46 H 2.769420 4.829521 4.198921 8.572335 5.086421 47 H 2.706193 4.528851 4.410166 9.421926 5.580348 48 H 3.436932 5.724609 5.407068 10.238851 6.523316 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413236 1.404151 0.000000 24 C 2.786990 2.425800 1.402767 0.000000 25 C 2.413608 2.788330 2.414111 1.385019 0.000000 26 C 8.086329 9.135254 9.084585 7.952188 6.727810 27 C 8.790961 9.711194 9.465020 8.220590 7.118707 28 C 10.172961 11.097244 10.833300 9.571391 8.491046 29 C 10.905217 11.928154 11.792995 10.589079 9.429058 30 C 10.354370 11.473570 11.499154 10.390451 9.145141 31 C 8.991406 10.131109 10.212089 9.151638 7.876460 32 H 8.198700 8.665711 8.301324 7.399197 6.854758 33 H 9.183105 10.160297 10.179431 9.207080 8.121461 34 H 5.220394 6.103081 5.918395 4.760007 3.568156 35 H 6.804296 8.074198 8.403869 7.536894 6.159267 36 H 2.896331 4.224361 5.272886 5.299280 4.308875 37 H 1.085778 2.132166 3.391810 3.872666 3.402611 38 H 2.147109 1.084809 2.157853 3.407729 3.873116 39 H 3.871853 3.408045 2.156703 1.084877 2.147901 40 H 3.395512 3.872855 3.397932 2.143267 1.084550 41 H 8.374298 9.180819 8.801714 7.503141 6.501675 42 H 11.984994 12.998915 12.838214 11.615709 10.475996 43 H 11.063247 12.234175 12.345392 11.285896 10.009206 44 H 7.054559 8.212637 8.498972 7.680917 6.430518 45 H 5.434053 6.517413 6.757764 5.971901 4.769442 46 H 6.425251 7.412868 7.310976 6.169858 4.946702 47 H 6.747980 7.903334 8.085141 7.144830 5.844421 48 H 7.818291 8.921423 8.936467 7.832682 6.554115 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409043 1.386759 0.000000 29 C 2.827965 2.431221 1.386906 0.000000 30 C 2.445984 2.789017 2.383562 1.390835 0.000000 31 C 1.396148 2.380961 2.722897 2.394912 1.385406 32 H 5.537129 5.463996 6.237067 7.004406 7.062102 33 H 3.051362 3.543379 3.910021 3.882781 3.427834 34 H 3.193128 3.608139 4.994395 5.877563 5.634981 35 H 2.744701 4.028299 4.983631 5.036573 4.080123 36 H 7.272602 8.323509 9.604799 10.001251 9.152341 37 H 8.399413 9.240758 10.605146 11.222270 10.549061 38 H 10.126420 10.747208 12.133962 12.933842 12.432727 39 H 8.167022 8.252635 9.555623 10.668580 10.610548 40 H 5.879889 6.154963 7.511107 8.503268 8.312879 41 H 2.148161 1.082565 2.148281 3.406412 3.871454 42 H 3.911501 3.406481 2.147821 1.083770 2.164597 43 H 3.412666 3.872538 3.381538 2.164678 1.084080 44 H 2.756710 4.000262 4.935440 4.990905 4.059567 45 H 3.457060 4.466180 5.687572 6.118044 5.427607 46 H 3.345186 3.699218 4.806742 5.519561 5.288665 47 H 4.009625 4.741256 5.672806 6.003972 5.443971 48 H 2.664947 3.189635 3.957048 4.293497 3.912946 31 32 33 34 35 31 C 0.000000 32 H 6.375392 0.000000 33 H 2.973860 4.159591 0.000000 34 H 4.432871 4.956425 4.914150 0.000000 35 H 2.805916 7.122031 4.717914 3.519289 0.000000 36 H 7.787440 8.816003 8.461050 5.303824 5.182089 37 H 9.167988 8.730215 9.402071 5.772049 6.822253 38 H 11.076307 9.496305 11.042815 7.141349 8.947776 39 H 9.444464 7.358709 9.446796 5.012909 8.073609 40 H 7.098829 6.348644 7.459625 2.717089 5.609399 41 H 3.369721 5.122645 4.128551 3.168970 4.516701 42 H 3.389271 7.759735 4.642500 6.931208 6.044539 43 H 2.136035 7.854252 3.939195 6.555803 4.551365 44 H 2.821305 5.163246 2.714080 3.610459 2.564796 45 H 4.109986 4.602669 3.809638 2.499483 3.088362 46 H 4.286036 7.341161 6.183693 2.652772 3.059905 47 H 4.445699 8.558966 6.763316 3.918369 2.516430 48 H 3.106291 7.785551 5.646459 3.738566 2.476441 36 37 38 39 40 36 H 0.000000 37 H 2.229922 0.000000 38 H 4.671647 2.457834 0.000000 39 H 6.322499 4.957504 4.302423 0.000000 40 H 4.794247 4.299042 4.957651 2.474293 0.000000 41 H 8.255294 8.935096 10.239220 7.430196 5.488291 42 H 11.064664 12.305318 14.009036 11.656776 9.532435 43 H 9.639751 11.172717 13.160311 11.560668 9.223053 44 H 5.871984 7.101441 9.046344 8.177517 5.946531 45 H 4.768196 5.601084 7.373869 6.504824 4.387459 46 H 5.851028 6.848594 8.429512 6.410493 4.094625 47 H 5.432410 6.912533 8.817640 7.581595 5.222026 48 H 6.728973 8.089061 9.904979 8.107980 5.730692 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955054 2.524211 0.000000 44 H 4.483195 5.988679 4.535302 0.000000 45 H 4.534572 7.173645 6.082575 1.773241 0.000000 46 H 3.530332 6.484437 6.125718 4.746587 4.370163 47 H 4.906315 6.926900 6.029299 4.904015 4.842056 48 H 3.533043 5.199090 4.622434 4.430369 4.739719 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771292 1.770536 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372086 0.0717528 0.0647774 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6676778560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000056 0.000039 -0.000067 Rot= 1.000000 -0.000002 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1274 221. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002049 -0.000002436 -0.000000214 2 9 -0.000001858 -0.000000339 0.000001982 3 9 -0.000002815 0.000003519 0.000002340 4 8 -0.000000685 0.000001887 0.000002278 5 7 -0.000001669 -0.000003875 0.000003904 6 7 -0.000002898 0.000002151 -0.000000562 7 7 -0.000004146 -0.000000291 0.000001162 8 7 0.000004687 -0.000001470 -0.000000714 9 7 0.000003442 -0.000000603 -0.000000050 10 6 0.000000206 0.000002468 0.000002171 11 6 -0.000001013 0.000004485 -0.000001753 12 6 0.000000792 0.000005351 0.000000672 13 6 0.000000469 -0.000006124 0.000001698 14 6 0.000002611 0.000002188 -0.000001034 15 6 -0.000000944 -0.000001320 -0.000002402 16 6 -0.000005055 -0.000000651 0.000000566 17 6 0.000000230 -0.000003344 0.000001268 18 6 -0.000000730 -0.000000009 -0.000001479 19 6 -0.000001674 0.000001035 -0.000003564 20 6 -0.000000021 -0.000000703 -0.000000935 21 6 0.000000477 -0.000001450 0.000001610 22 6 -0.000000641 -0.000001040 0.000000565 23 6 0.000003643 -0.000001282 -0.000000199 24 6 0.000002072 -0.000000045 -0.000001790 25 6 0.000002780 -0.000001306 -0.000001609 26 6 -0.000001169 0.000001911 -0.000001473 27 6 -0.000001463 0.000001983 0.000000052 28 6 0.000004117 0.000000849 -0.000004067 29 6 -0.000002537 0.000001941 0.000002479 30 6 -0.000001287 0.000001180 0.000000437 31 6 0.000000964 -0.000001172 -0.000002001 32 1 -0.000002258 0.000001527 0.000001508 33 1 -0.000002009 0.000000509 0.000001725 34 1 -0.000000432 -0.000000136 -0.000000338 35 1 0.000000957 -0.000001230 -0.000000404 36 1 0.000000436 -0.000003056 -0.000000515 37 1 0.000001266 -0.000002126 -0.000001003 38 1 0.000001055 -0.000001731 -0.000001096 39 1 0.000001737 0.000000769 -0.000001108 40 1 0.000001299 0.000000156 -0.000000663 41 1 -0.000000160 0.000001971 0.000000146 42 1 -0.000000617 0.000001896 0.000000396 43 1 -0.000001146 0.000000272 0.000000980 44 1 -0.000001496 -0.000001716 0.000002304 45 1 -0.000001569 -0.000000518 -0.000000236 46 1 0.000002232 0.000000288 -0.000000180 47 1 0.000002165 -0.000000114 -0.000000439 48 1 0.000000607 -0.000000254 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006124 RMS 0.000001934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004232 RMS 0.000000869 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= -2.48D-09 DEPred=-2.08D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.64D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00292 0.00365 0.00466 0.00798 Eigenvalues --- 0.00956 0.01179 0.01244 0.01520 0.01621 Eigenvalues --- 0.01635 0.01804 0.01880 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02154 0.02173 0.02173 Eigenvalues --- 0.02180 0.02199 0.02209 0.02215 0.02229 Eigenvalues --- 0.02231 0.02238 0.02255 0.02259 0.02268 Eigenvalues --- 0.02320 0.02423 0.02451 0.02498 0.03232 Eigenvalues --- 0.04455 0.04729 0.04760 0.05020 0.05475 Eigenvalues --- 0.05577 0.05659 0.05944 0.06035 0.06556 Eigenvalues --- 0.07187 0.08397 0.08625 0.09521 0.12685 Eigenvalues --- 0.15324 0.15788 0.15875 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16022 0.16099 0.16189 0.16451 0.16848 Eigenvalues --- 0.19134 0.19508 0.20395 0.22031 0.22358 Eigenvalues --- 0.22456 0.22990 0.23387 0.23514 0.23949 Eigenvalues --- 0.24484 0.24528 0.24823 0.24931 0.24998 Eigenvalues --- 0.25016 0.25191 0.25514 0.26099 0.26220 Eigenvalues --- 0.28043 0.29285 0.29468 0.29839 0.30059 Eigenvalues --- 0.31971 0.33612 0.33870 0.34452 0.34497 Eigenvalues --- 0.34532 0.34573 0.34918 0.34965 0.35316 Eigenvalues --- 0.35402 0.35458 0.35465 0.35499 0.35565 Eigenvalues --- 0.35715 0.35817 0.35993 0.36292 0.37103 Eigenvalues --- 0.39091 0.39957 0.41533 0.42199 0.42319 Eigenvalues --- 0.43327 0.43412 0.44712 0.45205 0.46511 Eigenvalues --- 0.46623 0.46681 0.46944 0.47057 0.47404 Eigenvalues --- 0.47636 0.48106 0.49437 0.50082 0.51812 Eigenvalues --- 0.52410 0.53328 0.53712 0.55577 0.58710 Eigenvalues --- 0.64023 0.68160 1.23312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.21207585D-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= 1.53050766D-03 Quartic linear search produced a step of 0.22003. Iteration 1 RMS(Cart)= 0.00010614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29713 -0.00000 -0.00000 -0.00000 -0.00000 3.29713 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66008 -0.00000 0.00000 -0.00000 0.00000 2.66008 R6 1.83899 0.00000 -0.00000 0.00000 0.00000 1.83899 R7 2.56800 -0.00000 0.00000 -0.00000 0.00000 2.56800 R8 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55201 R9 2.73150 -0.00000 -0.00000 -0.00001 -0.00001 2.73149 R10 2.50552 0.00000 -0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 0.00000 -0.00000 0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46850 0.00000 -0.00000 0.00000 0.00000 2.46850 R14 2.60568 0.00000 -0.00000 0.00000 -0.00000 2.60568 R15 2.20882 0.00000 -0.00000 0.00000 -0.00000 2.20882 R16 2.04331 -0.00000 0.00000 -0.00000 0.00000 2.04331 R17 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92908 0.00000 -0.00000 0.00001 0.00000 2.92908 R19 2.06485 -0.00000 0.00000 -0.00000 0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 0.00000 2.06450 R21 2.95388 -0.00000 -0.00000 -0.00001 -0.00001 2.95387 R22 2.87261 0.00000 0.00000 0.00001 0.00001 2.87262 R23 2.88868 0.00000 0.00000 0.00000 0.00001 2.88869 R24 2.83462 0.00000 -0.00000 0.00000 0.00000 2.83463 R25 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06797 R26 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69196 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61436 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 0.00000 2.04999 R39 2.65085 0.00000 0.00000 0.00000 0.00000 2.65085 R40 2.61731 -0.00000 -0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R43 2.63761 0.00000 -0.00000 0.00000 -0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R47 2.62087 0.00000 -0.00000 0.00000 -0.00000 2.62087 R48 2.62830 -0.00000 0.00000 -0.00000 0.00000 2.62830 R49 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R50 2.61804 -0.00000 -0.00000 -0.00000 -0.00000 2.61803 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55915 0.00000 -0.00000 0.00000 0.00000 1.55916 A2 1.86070 -0.00000 -0.00000 -0.00000 -0.00000 1.86070 A3 1.91418 -0.00000 -0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 0.00000 0.00000 0.00000 0.00001 2.10352 A5 2.26208 -0.00000 -0.00000 -0.00000 -0.00001 2.26208 A6 1.77518 0.00000 0.00000 0.00000 0.00001 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00001 1.77931 A8 1.95573 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02346 -0.00000 -0.00000 -0.00000 -0.00001 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 0.00000 2.11386 A11 2.14584 0.00000 0.00000 0.00001 0.00001 2.14585 A12 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A13 2.14071 0.00000 0.00000 0.00000 0.00001 2.14071 A14 2.20983 0.00000 -0.00000 0.00000 -0.00000 2.20983 A15 1.95779 0.00000 0.00000 0.00000 0.00000 1.95780 A16 1.90211 0.00000 0.00000 0.00001 0.00001 1.90212 A17 1.86127 0.00000 0.00000 0.00000 0.00000 1.86128 A18 1.93078 -0.00000 -0.00000 0.00000 -0.00000 1.93078 A19 1.91620 -0.00000 -0.00000 -0.00000 -0.00001 1.91619 A20 1.89341 -0.00000 0.00000 -0.00001 -0.00001 1.89340 A21 1.91615 -0.00000 -0.00000 -0.00000 -0.00000 1.91615 A22 1.92774 -0.00000 0.00000 0.00000 0.00001 1.92774 A23 1.86377 0.00000 -0.00000 0.00002 0.00002 1.86379 A24 1.91215 0.00000 -0.00000 -0.00001 -0.00001 1.91214 A25 1.91192 -0.00000 0.00000 -0.00000 0.00000 1.91192 A26 1.93160 -0.00000 -0.00000 -0.00002 -0.00002 1.93158 A27 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A28 1.93086 -0.00000 0.00000 0.00001 0.00001 1.93087 A29 1.88252 -0.00000 0.00000 -0.00001 -0.00001 1.88251 A30 1.92275 -0.00000 -0.00001 -0.00000 -0.00001 1.92273 A31 1.90456 -0.00000 0.00000 -0.00000 0.00000 1.90457 A32 1.88546 0.00000 0.00000 0.00001 0.00001 1.88546 A33 1.92297 -0.00000 -0.00000 -0.00001 -0.00001 1.92296 A34 1.93487 -0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 0.00000 0.00001 0.00001 0.00001 1.93148 A36 1.89480 0.00000 -0.00000 0.00000 0.00000 1.89480 A37 1.88987 0.00000 -0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13336 0.00000 0.00000 0.00001 0.00002 2.13338 A41 2.16357 -0.00000 -0.00000 -0.00001 -0.00002 2.16355 A42 1.93252 -0.00000 0.00000 -0.00001 -0.00001 1.93252 A43 2.10351 0.00000 0.00000 0.00001 0.00001 2.10351 A44 2.24701 0.00000 -0.00000 0.00000 -0.00000 2.24701 A45 1.99111 0.00000 -0.00000 0.00001 0.00001 1.99111 A46 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.11578 -0.00000 -0.00000 -0.00000 -0.00000 2.11578 A49 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A50 2.07001 0.00000 0.00000 0.00000 0.00000 2.07002 A51 2.11171 -0.00000 -0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 -0.00000 -0.00000 -0.00000 -0.00000 2.09571 A53 2.07571 0.00000 0.00000 0.00000 0.00001 2.07571 A54 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.08858 0.00000 -0.00000 0.00000 0.00000 2.08858 A57 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 -0.00000 -0.00000 -0.00000 -0.00000 2.09950 A59 2.08720 0.00000 -0.00000 0.00000 0.00000 2.08721 A60 2.09411 -0.00000 0.00000 -0.00000 0.00000 2.09411 A61 2.08865 0.00000 -0.00000 0.00000 -0.00000 2.08865 A62 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A63 2.11026 -0.00000 -0.00000 -0.00000 -0.00000 2.11026 A64 2.07969 0.00000 0.00000 0.00000 0.00000 2.07969 A65 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A66 2.10354 0.00000 -0.00000 0.00002 0.00001 2.10355 A67 2.13637 -0.00000 0.00000 -0.00001 -0.00001 2.13635 A68 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 A69 2.09340 0.00000 -0.00000 0.00000 0.00000 2.09340 A70 2.08810 -0.00000 -0.00000 -0.00000 -0.00000 2.08810 A71 2.10164 -0.00000 0.00000 -0.00000 0.00000 2.10164 A72 2.07106 0.00000 -0.00000 0.00000 0.00000 2.07106 A73 2.07488 0.00000 -0.00000 0.00000 0.00000 2.07489 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A75 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 A76 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A77 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A78 2.08095 -0.00000 0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A80 2.08144 0.00000 -0.00000 -0.00000 -0.00000 2.08144 A81 2.08160 -0.00000 0.00000 -0.00001 -0.00001 2.08159 A82 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 A83 2.14902 0.00000 -0.00000 0.00000 0.00000 2.14902 A84 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 A85 3.14310 -0.00000 0.00001 -0.00000 0.00000 3.14310 D1 -0.00048 -0.00000 0.00000 -0.00001 -0.00000 -0.00048 D2 3.13386 0.00000 -0.00000 0.00001 0.00000 3.13387 D3 0.00461 0.00000 -0.00000 0.00001 0.00001 0.00461 D4 -3.12027 0.00000 0.00000 0.00001 0.00001 -3.12026 D5 1.19453 0.00000 0.00001 0.00005 0.00006 1.19459 D6 -0.91595 0.00000 0.00001 0.00005 0.00007 -0.91588 D7 -3.01733 0.00000 0.00002 0.00006 0.00007 -3.01726 D8 0.00961 -0.00000 0.00000 -0.00000 0.00000 0.00961 D9 3.07073 0.00000 -0.00002 -0.00001 -0.00003 3.07070 D10 -0.01194 0.00000 -0.00001 0.00001 0.00001 -0.01193 D11 3.14043 0.00000 -0.00000 0.00001 0.00001 3.14044 D12 -3.06353 0.00000 0.00002 0.00002 0.00005 -3.06348 D13 0.08884 -0.00000 0.00003 0.00002 0.00005 0.08889 D14 -1.57492 -0.00000 -0.00000 -0.00003 -0.00003 -1.57496 D15 2.56410 -0.00000 -0.00000 -0.00004 -0.00004 2.56406 D16 0.52344 -0.00000 -0.00000 -0.00003 -0.00004 0.52340 D17 1.46827 -0.00000 -0.00003 -0.00004 -0.00008 1.46819 D18 -0.67590 -0.00000 -0.00003 -0.00005 -0.00009 -0.67598 D19 -2.71656 -0.00000 -0.00003 -0.00005 -0.00008 -2.71664 D20 -0.00466 -0.00000 -0.00000 -0.00001 -0.00001 -0.00467 D21 3.12917 0.00000 -0.00000 0.00000 -0.00000 3.12917 D22 -0.00212 0.00000 -0.00000 0.00002 0.00001 -0.00211 D23 -3.13580 0.00000 0.00000 0.00001 0.00001 -3.13579 D24 0.00830 -0.00000 0.00001 -0.00002 -0.00001 0.00829 D25 3.13859 -0.00000 -0.00000 -0.00001 -0.00001 3.13858 D26 -0.00381 -0.00000 -0.00000 0.00000 -0.00000 -0.00382 D27 -3.13801 -0.00000 0.00000 -0.00001 -0.00001 -3.13802 D28 0.00755 0.00000 -0.00000 0.00001 0.00001 0.00756 D29 3.13974 -0.00000 -0.00000 -0.00000 -0.00001 3.13973 D30 0.95912 0.00000 -0.00001 0.00000 -0.00001 0.95910 D31 3.07897 0.00000 -0.00001 0.00000 -0.00001 3.07896 D32 -1.08227 -0.00000 -0.00001 -0.00002 -0.00003 -1.08230 D33 3.08700 0.00000 -0.00001 0.00001 0.00000 3.08700 D34 -1.07633 0.00000 -0.00001 0.00001 0.00000 -1.07632 D35 1.04562 -0.00000 -0.00001 -0.00001 -0.00002 1.04560 D36 -1.10703 0.00000 -0.00001 0.00000 -0.00001 -1.10705 D37 1.01282 0.00000 -0.00001 0.00000 -0.00001 1.01281 D38 3.13477 -0.00000 -0.00001 -0.00002 -0.00003 3.13474 D39 -1.01302 -0.00000 0.00000 -0.00002 -0.00001 -1.01303 D40 1.12645 -0.00000 -0.00000 -0.00002 -0.00002 1.12642 D41 -3.09806 -0.00000 -0.00000 -0.00001 -0.00001 -3.09807 D42 -3.12588 -0.00000 0.00000 -0.00001 -0.00001 -3.12589 D43 -0.98642 -0.00000 -0.00000 -0.00001 -0.00002 -0.98644 D44 1.07226 -0.00000 0.00000 -0.00001 -0.00001 1.07225 D45 1.04724 0.00000 -0.00000 0.00000 0.00000 1.04724 D46 -3.09649 0.00000 -0.00001 0.00000 -0.00001 -3.09649 D47 -1.03781 0.00000 -0.00000 0.00001 0.00000 -1.03780 D48 -0.03420 0.00000 0.00001 0.00002 0.00003 -0.03417 D49 -3.13721 -0.00000 0.00000 0.00001 0.00001 -3.13720 D50 2.03988 0.00000 0.00000 0.00003 0.00004 2.03992 D51 -1.06313 0.00000 0.00000 0.00002 0.00002 -1.06311 D52 -2.13310 -0.00000 0.00001 0.00001 0.00002 -2.13308 D53 1.04707 -0.00000 0.00000 0.00000 0.00001 1.04708 D54 1.01458 -0.00000 -0.00001 -0.00003 -0.00004 1.01454 D55 3.11245 -0.00000 -0.00001 -0.00004 -0.00005 3.11240 D56 -1.07496 -0.00000 -0.00001 -0.00003 -0.00004 -1.07500 D57 -1.12958 0.00000 -0.00001 -0.00004 -0.00005 -1.12963 D58 0.96829 -0.00000 -0.00001 -0.00004 -0.00005 0.96824 D59 3.06406 0.00000 -0.00001 -0.00004 -0.00004 3.06402 D60 3.08636 -0.00000 -0.00001 -0.00004 -0.00005 3.08632 D61 -1.09895 -0.00000 -0.00001 -0.00005 -0.00005 -1.09900 D62 0.99682 -0.00000 -0.00000 -0.00004 -0.00004 0.99678 D63 2.30734 -0.00000 0.00001 -0.00005 -0.00005 2.30730 D64 -0.84225 0.00000 -0.00000 -0.00004 -0.00004 -0.84228 D65 -1.82847 -0.00000 0.00001 -0.00005 -0.00004 -1.82851 D66 1.30513 0.00000 -0.00000 -0.00003 -0.00004 1.30509 D67 0.25046 -0.00000 0.00000 -0.00005 -0.00005 0.25042 D68 -2.89913 0.00000 -0.00000 -0.00003 -0.00004 -2.89917 D69 -0.00781 -0.00000 0.00000 -0.00001 -0.00001 -0.00782 D70 -3.13927 -0.00000 0.00001 0.00000 0.00001 -3.13927 D71 3.11533 -0.00000 -0.00000 -0.00001 -0.00002 3.11531 D72 -0.01614 -0.00000 0.00000 -0.00000 -0.00000 -0.01614 D73 3.00691 -0.00000 -0.00004 -0.00008 -0.00012 3.00679 D74 -0.13725 -0.00000 -0.00004 -0.00009 -0.00012 -0.13737 D75 -0.14533 -0.00000 -0.00004 -0.00009 -0.00014 -0.14546 D76 2.99370 -0.00000 -0.00004 -0.00010 -0.00014 2.99356 D77 3.13378 -0.00000 -0.00000 -0.00001 -0.00001 3.13377 D78 -0.01923 -0.00000 -0.00001 -0.00001 -0.00002 -0.01925 D79 -0.00529 -0.00000 -0.00000 -0.00001 -0.00001 -0.00529 D80 3.12488 -0.00000 -0.00001 -0.00001 -0.00002 3.12487 D81 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D82 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D83 0.00395 0.00000 0.00000 0.00000 0.00001 0.00395 D84 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D85 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D86 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D87 -3.12757 0.00000 0.00000 0.00001 0.00001 -3.12755 D88 0.00883 0.00000 0.00000 0.00001 0.00001 0.00884 D89 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D90 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D91 0.00508 0.00000 0.00000 0.00000 0.00001 0.00508 D92 -3.13520 0.00000 0.00000 0.00000 0.00001 -3.13519 D93 3.14036 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 D94 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D95 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D96 3.14071 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 D97 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D98 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D99 3.13983 -0.00000 -0.00000 -0.00000 -0.00000 3.13983 D100 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D101 -3.10496 0.00000 -0.00000 -0.00001 -0.00001 -3.10497 D102 0.02632 -0.00000 -0.00001 -0.00001 -0.00001 0.02630 D103 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00007 D104 3.13135 0.00000 -0.00000 0.00000 -0.00000 3.13134 D105 -0.02213 0.00000 0.00000 0.00001 0.00002 -0.02211 D106 3.10394 -0.00000 0.00000 0.00000 0.00001 3.10395 D107 -3.12641 0.00000 -0.00000 0.00000 0.00000 -3.12641 D108 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00035 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D111 0.00938 -0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13070 0.00000 0.00000 0.00001 0.00001 -3.13069 D113 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14085 D114 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D115 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 -0.00000 0.00000 -0.00000 0.00000 3.13977 D119 -3.13952 -0.00000 -0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 -0.00000 0.00000 -0.00001 -0.00000 3.12636 D122 0.00006 0.00000 -0.00000 0.00001 0.00001 0.00006 D123 -0.01296 -0.00000 0.00000 -0.00001 -0.00001 -0.01297 D124 -3.13927 0.00000 -0.00000 0.00001 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000640 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-7.410193D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936815 8.034965 6.704490 2 9 0 -2.023433 10.801067 2.880115 3 9 0 2.345224 9.520318 -0.076704 4 8 0 1.115334 8.395856 4.412777 5 7 0 1.136744 11.175562 5.043765 6 7 0 2.199223 10.906078 5.847010 7 7 0 2.701115 12.568758 4.375548 8 7 0 -0.473041 7.343678 6.499101 9 7 0 3.681914 4.163865 12.059897 10 6 0 3.099528 11.771626 5.401815 11 6 0 1.460960 12.157455 4.175133 12 6 0 -0.068469 10.382237 5.129819 13 6 0 -0.037835 9.165702 4.169811 14 6 0 -1.324457 8.302683 4.377529 15 6 0 -1.316272 7.079962 3.460147 16 6 0 -1.447692 7.873823 5.809643 17 6 0 -2.167992 7.342308 8.069744 18 6 0 -0.856861 7.038207 7.787758 19 6 0 2.910415 4.656344 11.332932 20 6 0 0.107926 6.432741 8.707161 21 6 0 -0.194482 6.255685 10.066574 22 6 0 0.717496 5.674496 10.929408 23 6 0 1.968183 5.255194 10.448150 24 6 0 2.283258 5.431339 9.092622 25 6 0 1.361778 6.012982 8.237729 26 6 0 0.054776 9.653787 2.733156 27 6 0 1.168047 9.345046 1.949922 28 6 0 1.260201 9.832925 0.655090 29 6 0 0.277509 10.631144 0.088812 30 6 0 -0.837549 10.946307 0.858059 31 6 0 -0.927432 10.457436 2.151222 32 1 0 4.084006 11.831472 5.844961 33 1 0 0.766710 12.536315 3.436440 34 1 0 0.999917 7.991251 5.290270 35 1 0 -2.190013 8.926890 4.135219 36 1 0 -2.716679 7.183931 8.986928 37 1 0 -1.151633 6.585992 10.458585 38 1 0 0.474791 5.544339 11.978677 39 1 0 3.249496 5.108623 8.719532 40 1 0 1.603982 6.143426 7.188648 41 1 0 1.959706 8.732677 2.362505 42 1 0 0.387037 10.994948 -0.926180 43 1 0 -1.636728 11.567350 0.469668 44 1 0 -0.929692 11.019781 4.915889 45 1 0 -0.142055 10.036035 6.163383 46 1 0 -0.427918 6.472945 3.649248 47 1 0 -2.201651 6.462241 3.627378 48 1 0 -1.305936 7.385217 2.410573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807435 0.000000 3 F 8.723004 5.428468 0.000000 4 O 4.669272 4.240985 4.788787 0.000000 5 N 5.405112 3.848162 5.515384 2.850504 0.000000 6 N 5.946213 5.161814 6.085395 3.087565 1.358928 7 N 7.600362 5.261407 5.407605 4.464213 2.198810 8 N 2.567147 5.239687 7.478075 2.825379 4.403720 9 N 9.352720 12.683527 13.333245 9.109091 10.240503 10 C 7.217827 5.791864 5.970890 4.038693 2.082309 11 C 6.537048 3.957001 5.080801 3.784912 1.350463 12 C 4.026994 3.009729 5.803163 2.421002 1.445444 13 C 4.013384 2.877557 4.882378 1.407655 2.486558 14 C 2.843610 2.995453 5.898253 2.441824 3.841199 15 C 3.750193 3.831858 5.645459 2.924344 5.029819 16 C 1.744765 4.181193 7.193486 2.965275 4.262319 17 C 1.713120 6.238282 9.564385 5.026291 5.896751 18 C 2.548176 6.293248 8.846694 4.138027 5.349922 19 C 8.187042 11.556409 12.416017 8.068136 9.230370 20 C 3.980987 7.588111 9.575747 4.828088 6.080567 21 C 4.689332 8.697744 10.954178 6.185578 7.155834 22 C 6.064299 9.929025 11.771761 7.073228 8.067112 23 C 6.767653 10.196317 11.362482 6.856883 8.059121 24 C 6.303269 9.272368 10.039926 5.661568 7.120662 25 C 4.991707 7.942886 9.077355 4.513212 6.074889 26 C 5.228929 2.378403 3.627573 2.351234 2.970752 27 C 6.416551 3.629160 2.350250 2.639961 3.594946 28 C 7.579106 4.082926 1.345556 4.025713 4.591120 29 C 7.799950 3.621406 2.353036 4.939143 5.058284 30 C 6.860290 2.348643 3.610716 4.791093 4.633630 31 C 5.535182 1.360362 4.068430 3.679352 3.625373 32 H 8.027713 6.866794 6.590213 4.761053 3.123857 33 H 6.682694 3.332489 4.891843 4.268275 2.138239 34 H 4.183275 4.779599 5.740410 0.973150 3.196768 35 H 2.820354 2.261763 6.217784 3.359220 4.116952 36 H 2.445862 7.131440 10.641006 6.089003 6.806653 37 H 4.402230 8.715510 11.481751 6.705710 7.457956 38 H 6.757168 10.800840 12.831178 8.110752 8.957782 39 H 7.134025 9.711153 9.882030 5.823117 7.401536 40 H 4.942789 7.308571 8.046004 3.608002 5.490103 41 H 6.581455 4.517915 2.592054 2.242771 3.719423 42 H 8.833834 4.509527 2.594348 5.982487 6.019545 43 H 7.282924 2.558707 4.510522 5.760237 5.363582 44 H 4.017058 2.321311 6.156253 3.364556 2.076242 45 H 3.479620 3.860661 6.737300 2.708475 2.046312 46 H 4.250762 4.676524 5.555135 2.581121 5.148539 47 H 3.533065 4.406311 6.614085 3.918942 5.946968 48 H 4.638929 3.521832 4.906747 3.300417 5.221791 6 7 8 9 10 6 N 0.000000 7 N 2.276313 0.000000 8 N 4.500769 6.471956 0.000000 9 N 9.287399 11.430373 7.635268 0.000000 10 C 1.325865 1.359182 5.794308 10.126562 0.000000 11 C 2.214983 1.321863 5.684509 11.445507 2.082911 12 C 2.435406 3.608379 3.357299 10.037904 3.469955 13 C 3.293377 4.373210 2.989109 10.055266 4.260483 14 C 4.620969 5.865545 2.479046 10.060435 5.714399 15 C 5.717953 6.863253 3.164779 10.365384 6.729121 16 C 4.742991 6.427414 1.306274 8.896197 6.003033 17 C 6.059173 8.041832 2.310796 7.761780 7.381292 18 C 5.297791 7.408736 1.378864 6.863927 6.614453 19 C 8.346275 10.538277 6.483475 1.168856 9.265049 20 C 5.706552 7.945955 2.458222 5.400188 6.955479 21 C 6.720172 8.979262 3.740078 4.834822 7.939526 22 C 7.442832 9.716927 4.881717 3.513942 8.567575 23 C 7.290842 9.534249 5.090808 2.593376 8.319214 24 C 6.365047 8.565520 4.240350 3.516740 7.381570 25 C 5.509922 7.725830 2.856596 4.838516 6.650124 26 C 3.982835 4.265866 4.449443 11.414179 4.569190 27 C 4.322897 4.315817 5.233898 11.635110 4.640525 28 C 5.384185 4.837646 6.584296 12.964281 5.447300 29 C 6.076629 5.291910 7.243105 14.025782 6.123111 30 C 5.840654 5.246639 6.703220 13.853095 6.068562 31 C 4.861697 4.750963 5.367123 12.610985 5.339462 32 H 2.099706 2.148290 6.429221 9.878225 1.081275 33 H 3.243549 2.150558 6.154702 12.367714 3.144755 34 H 3.200705 4.968336 2.012519 8.226168 4.325742 35 H 5.110070 6.102794 3.323025 10.952921 6.138080 36 H 6.919506 8.922650 3.353910 7.714009 8.229717 37 H 7.152483 9.361651 4.088042 5.638624 8.398458 38 H 8.325819 10.588038 5.844806 3.492555 9.429923 39 H 6.554765 8.650117 4.876788 3.498228 7.444820 40 H 4.983690 7.099445 2.496017 5.653807 6.091474 41 H 4.113735 4.395173 4.995899 10.857230 4.446550 42 H 7.011991 5.995011 8.319033 15.038554 6.928518 43 H 6.638344 5.922466 7.453029 14.745608 6.841047 44 H 3.266500 3.984226 4.028502 10.922790 4.127470 45 H 2.517668 4.206502 2.733322 9.158276 3.755013 46 H 5.602204 6.890377 2.980247 9.641659 6.602301 47 H 6.636426 7.866792 3.465807 10.535951 7.709779 48 H 6.040836 6.840078 4.172709 11.329837 6.899001 11 12 13 14 15 11 C 0.000000 12 C 2.530213 0.000000 13 C 3.346192 1.550004 0.000000 14 C 4.760123 2.543224 1.563120 0.000000 15 C 5.831394 3.905104 2.547221 1.528628 0.000000 16 C 5.429677 2.942203 2.519067 1.500019 2.483468 17 C 7.177947 4.721475 4.803313 3.907214 4.694958 18 C 6.680573 4.343816 4.276281 3.667043 4.352128 19 C 10.469082 8.951995 8.963079 8.922306 9.258485 20 C 7.425788 5.331699 5.298855 4.928906 5.475252 21 C 8.501791 6.435516 6.577579 6.150794 6.751497 22 C 9.391578 7.511045 7.645338 7.348745 7.867744 23 C 9.340730 7.662844 7.663793 7.548583 7.934079 24 C 8.372485 6.763565 6.600530 6.594870 6.884718 25 C 7.366754 5.549333 5.333527 5.230653 5.579936 26 C 3.213255 2.507952 1.520125 2.536085 3.005472 27 C 3.598195 3.566018 2.532632 3.632131 3.685544 28 C 4.223085 4.700033 3.805699 4.783163 4.699507 29 C 4.519757 5.058993 4.347587 5.136256 5.149460 30 C 4.213431 4.376939 3.844190 4.428600 4.684940 31 C 3.562400 3.100888 2.556298 3.123625 3.643050 32 H 3.126493 4.455868 5.186717 6.622475 7.578073 33 H 1.082212 2.864455 3.542055 4.814796 5.840476 34 H 4.337436 2.623740 1.926575 2.516506 3.089422 35 H 4.875218 2.758299 2.165664 1.094320 2.151811 36 H 8.083439 5.667404 5.857324 4.943324 5.702390 37 H 8.794807 6.631778 6.887970 6.321087 7.017781 38 H 10.276241 8.402812 8.622960 8.283912 8.839196 39 H 8.575340 7.190684 6.925777 7.069374 7.238339 40 H 6.728319 5.000339 4.576362 4.597883 4.827702 41 H 3.906850 3.806911 2.728376 3.876976 3.829924 42 H 5.341173 6.103935 5.431002 6.189251 6.121131 43 H 4.865631 5.057760 4.692061 5.101661 5.402065 44 H 2.749225 1.092672 2.188527 2.797908 4.217914 45 H 3.320123 1.092486 2.177768 2.755332 4.174283 46 H 6.013158 4.195695 2.770215 2.163820 1.092430 47 H 6.793395 4.708945 3.505001 2.172424 1.092447 48 H 5.791687 4.231755 2.805908 2.170485 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.430925 0.000000 18 C 2.227167 1.375157 0.000000 19 C 7.736407 6.607043 5.695077 0.000000 20 C 3.590581 2.532472 1.463798 4.231336 0.000000 21 C 4.723385 3.010452 2.498817 3.715097 1.403853 22 C 5.978049 4.391505 3.769386 2.451196 2.425880 23 C 6.327809 5.207765 4.270562 1.424521 2.806817 24 C 5.537478 4.950930 3.760989 2.452128 2.425583 25 C 4.153487 3.775527 2.485140 3.717395 1.403107 26 C 3.858815 6.225978 5.763796 10.348200 6.787245 27 C 4.889176 7.252058 6.595612 10.632998 7.434088 28 C 6.143304 8.540069 7.947789 11.980672 8.816169 29 C 6.580809 8.971744 8.571451 13.002333 9.588081 30 C 5.859233 8.171125 7.955774 12.780212 9.103549 31 C 4.508855 6.802346 6.592924 11.518920 7.762117 32 H 6.801759 8.011850 7.152763 9.109205 7.290247 33 H 5.681065 7.553654 7.197162 11.359753 8.091236 34 H 2.504861 4.264065 3.254745 7.161380 3.860019 35 H 2.112744 4.241683 4.322668 9.800970 5.692448 36 H 3.490189 1.080448 2.217694 6.599744 2.936146 37 H 4.833097 2.703990 2.724832 4.581295 2.162744 38 H 6.868727 5.049431 4.644216 2.671664 3.409789 39 H 6.178783 5.895825 4.631811 2.673835 3.409239 40 H 3.769435 4.054804 2.686134 4.592741 2.151225 41 H 4.922474 7.179386 6.343315 9.898933 6.998103 42 H 7.647154 10.039751 9.650689 14.029653 10.662687 43 H 6.495630 8.711738 8.641514 13.654634 9.862267 44 H 3.311219 5.000399 4.909772 9.819276 6.040805 45 H 2.550487 3.872312 3.483750 8.061197 4.417808 46 H 2.769423 4.829537 4.198902 8.572251 5.086376 47 H 2.706159 4.528827 4.410098 9.421786 5.580252 48 H 3.436933 5.724613 5.407051 10.238791 6.523284 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404152 0.000000 24 C 2.786992 2.425803 1.402768 0.000000 25 C 2.413612 2.788334 2.414111 1.385018 0.000000 26 C 8.086300 9.135234 9.084596 7.952232 6.727855 27 C 8.790943 9.711185 9.465041 8.220642 7.118757 28 C 10.172943 11.097237 10.833323 9.571444 8.491095 29 C 10.905189 11.928138 11.793011 10.589126 9.429099 30 C 10.354333 11.473544 11.499163 10.390492 9.145177 31 C 8.991369 10.131083 10.212097 9.151677 7.876498 32 H 8.198590 8.665642 8.301416 7.399439 6.854975 33 H 9.183075 10.160292 10.179506 9.207224 8.121597 34 H 5.220331 6.103031 5.918385 4.760041 3.568193 35 H 6.804297 8.074198 8.403872 7.536901 6.159275 36 H 2.896335 4.224356 5.272868 5.299257 4.308856 37 H 1.085778 2.132168 3.391812 3.872668 3.402614 38 H 2.147109 1.084809 2.157854 3.407732 3.873121 39 H 3.871855 3.408048 2.156703 1.084878 2.147901 40 H 3.395517 3.872859 3.397934 2.143268 1.084550 41 H 8.374287 9.180815 8.801739 7.503198 6.501731 42 H 11.984966 12.998899 12.838232 11.615756 10.476036 43 H 11.063203 12.234143 12.345396 11.285931 10.009236 44 H 7.054551 8.212655 8.499062 7.681069 6.430668 45 H 5.434031 6.517426 6.757868 5.972086 4.769631 46 H 6.425244 7.412841 7.310902 6.169743 4.946588 47 H 6.747936 7.903265 8.085012 7.144652 5.844245 48 H 7.818281 8.921401 8.936415 7.832606 6.554043 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409045 1.386761 0.000000 29 C 2.827966 2.431221 1.386906 0.000000 30 C 2.445984 2.789017 2.383563 1.390835 0.000000 31 C 1.396148 2.380959 2.722896 2.394910 1.385404 32 H 5.537178 5.464106 6.237213 7.004531 7.062182 33 H 3.051299 3.543304 3.909956 3.882732 3.427802 34 H 3.193141 3.608179 4.994437 5.877591 5.634992 35 H 2.744674 4.028269 4.983591 5.036522 4.080071 36 H 7.272607 8.323520 9.604805 10.001246 9.152328 37 H 8.399348 9.240707 10.605095 11.222206 10.548986 38 H 10.126383 10.747181 12.133938 12.933808 12.432684 39 H 8.167095 8.252716 9.555707 10.668658 10.610619 40 H 5.879973 6.155052 7.511190 8.503341 8.312947 41 H 2.148159 1.082564 2.148283 3.406413 3.871454 42 H 3.911502 3.406481 2.147819 1.083770 2.164598 43 H 3.412666 3.872538 3.381540 2.164679 1.084080 44 H 2.756708 4.000277 4.935450 4.990897 4.059541 45 H 3.457067 4.466217 5.687606 6.118055 5.427593 46 H 3.345142 3.699160 4.806682 5.519507 5.288620 47 H 4.009621 4.741233 5.672779 6.003952 5.443964 48 H 2.664958 3.189627 3.957026 4.293473 3.912933 31 32 33 34 35 31 C 0.000000 32 H 6.375436 0.000000 33 H 2.973825 4.159594 0.000000 34 H 4.432873 4.956469 4.914130 0.000000 35 H 2.805873 7.122017 4.717886 3.519264 0.000000 36 H 7.787433 8.815947 8.461083 5.303785 5.182120 37 H 9.167913 8.729978 9.401963 5.771950 6.822243 38 H 11.076264 9.496155 11.042769 7.141283 8.947774 39 H 9.444534 7.359095 9.447004 5.012982 8.073621 40 H 7.098901 6.349007 7.459833 2.717202 5.609412 41 H 3.369718 5.122761 4.128467 3.169024 4.516681 42 H 3.389270 7.759878 4.642458 6.931239 6.044486 43 H 2.136033 7.854319 3.939181 6.555806 4.551309 44 H 2.821280 5.163253 2.714116 3.610478 2.564770 45 H 4.109967 4.602671 3.809654 2.499514 3.088330 46 H 4.285997 7.341146 6.183597 2.652719 3.059902 47 H 4.445700 8.558960 6.763283 3.918306 2.516453 48 H 3.106293 7.785607 5.646421 3.738568 2.476439 36 37 38 39 40 36 H 0.000000 37 H 2.229950 0.000000 38 H 4.671649 2.457840 0.000000 39 H 6.322473 4.957506 4.302425 0.000000 40 H 4.794223 4.299043 4.957656 2.474296 0.000000 41 H 8.255312 8.935054 10.239200 7.430283 5.488389 42 H 11.064656 12.305254 14.009003 11.656854 9.532505 43 H 9.639729 11.172632 13.160261 11.560735 9.223115 44 H 5.872003 7.101354 9.046325 8.177720 5.946745 45 H 4.768186 5.600965 7.373838 6.505068 4.387735 46 H 5.851048 6.848621 8.429506 6.410345 4.094453 47 H 5.432391 6.912543 8.817601 7.581380 5.221794 48 H 6.728979 8.089071 9.904970 8.107885 5.730590 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955053 2.524215 0.000000 44 H 4.483217 5.988670 4.535264 0.000000 45 H 4.534624 7.173657 6.082546 1.773236 0.000000 46 H 3.530275 6.484382 6.125677 4.746564 4.370149 47 H 4.906289 6.926877 6.029296 4.904010 4.842031 48 H 3.533040 5.199061 4.622420 4.430375 4.739729 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771292 1.770538 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372085 0.0717521 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 3123.6658178891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000015 0.000039 -0.000050 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1628 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1274 221. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000002285 -0.000000620 2 9 -0.000002166 0.000000089 -0.000000265 3 9 -0.000001538 0.000003006 0.000001534 4 8 -0.000000971 0.000003447 -0.000001799 5 7 0.000001349 -0.000001471 0.000002042 6 7 -0.000004054 0.000000275 0.000000654 7 7 -0.000003302 0.000003037 0.000001665 8 7 0.000003677 -0.000001420 0.000000323 9 7 0.000003420 -0.000000476 0.000000126 10 6 -0.000002387 0.000001307 0.000000385 11 6 0.000000519 0.000002904 -0.000001069 12 6 -0.000001204 0.000003792 0.000002232 13 6 0.000001102 -0.000003773 0.000000562 14 6 -0.000001516 -0.000000821 -0.000001022 15 6 0.000001421 -0.000000678 -0.000001426 16 6 -0.000002216 0.000000304 -0.000000237 17 6 0.000000636 -0.000002258 0.000000010 18 6 0.000000180 -0.000000869 -0.000001662 19 6 -0.000000646 0.000000239 -0.000002905 20 6 0.000000640 -0.000001104 -0.000000592 21 6 0.000000372 -0.000001174 -0.000000024 22 6 0.000000737 -0.000001588 0.000000808 23 6 0.000002199 -0.000000527 -0.000000678 24 6 0.000003041 -0.000000443 -0.000001312 25 6 0.000001286 -0.000000566 -0.000001026 26 6 -0.000000216 0.000000894 0.000000749 27 6 -0.000001969 0.000002302 0.000000763 28 6 0.000003158 0.000000845 -0.000001277 29 6 -0.000002946 0.000001932 0.000002068 30 6 -0.000001418 0.000001206 -0.000000230 31 6 0.000000561 -0.000000756 0.000000416 32 1 -0.000002405 0.000001651 0.000001144 33 1 -0.000002212 0.000000001 0.000001637 34 1 0.000000022 -0.000000293 0.000000309 35 1 0.000000477 -0.000001864 0.000000330 36 1 0.000000327 -0.000002810 -0.000000881 37 1 0.000001110 -0.000002311 -0.000000941 38 1 0.000001176 -0.000001739 -0.000001237 39 1 0.000001404 0.000000773 -0.000000882 40 1 0.000001165 0.000000219 -0.000000652 41 1 0.000000627 0.000001036 0.000000648 42 1 -0.000000751 0.000002015 0.000000423 43 1 -0.000001003 0.000000353 0.000000757 44 1 -0.000000574 -0.000001447 0.000002329 45 1 -0.000001026 -0.000000696 -0.000000013 46 1 0.000001346 -0.000000061 -0.000000539 47 1 0.000001497 -0.000000568 -0.000000635 48 1 0.000000406 0.000000370 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004054 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003945 RMS 0.000000718 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= -7.36D-10 DEPred=-7.41D-10 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.94D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00299 0.00323 0.00365 0.00776 Eigenvalues --- 0.00957 0.01181 0.01245 0.01476 0.01610 Eigenvalues --- 0.01634 0.01805 0.01879 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02154 0.02173 0.02173 Eigenvalues --- 0.02179 0.02205 0.02208 0.02215 0.02225 Eigenvalues --- 0.02231 0.02239 0.02256 0.02258 0.02268 Eigenvalues --- 0.02324 0.02438 0.02460 0.02534 0.03308 Eigenvalues --- 0.04442 0.04752 0.04852 0.05030 0.05468 Eigenvalues --- 0.05584 0.05649 0.05944 0.06475 0.06657 Eigenvalues --- 0.07250 0.08391 0.08744 0.09546 0.12693 Eigenvalues --- 0.15472 0.15858 0.15875 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16013 0.16017 Eigenvalues --- 0.16026 0.16052 0.16367 0.16609 0.16792 Eigenvalues --- 0.19108 0.19568 0.20483 0.22022 0.22290 Eigenvalues --- 0.22814 0.23062 0.23288 0.23478 0.23945 Eigenvalues --- 0.24389 0.24555 0.24802 0.24950 0.24997 Eigenvalues --- 0.25029 0.25274 0.25658 0.26072 0.26143 Eigenvalues --- 0.28518 0.29519 0.29718 0.30006 0.30516 Eigenvalues --- 0.33434 0.33823 0.34179 0.34516 0.34537 Eigenvalues --- 0.34576 0.34700 0.34938 0.34972 0.35291 Eigenvalues --- 0.35397 0.35460 0.35480 0.35495 0.35575 Eigenvalues --- 0.35718 0.35946 0.36177 0.36546 0.37835 Eigenvalues --- 0.39089 0.39781 0.41534 0.42023 0.42274 Eigenvalues --- 0.42982 0.43354 0.45189 0.45557 0.46285 Eigenvalues --- 0.46593 0.46707 0.46944 0.47133 0.47464 Eigenvalues --- 0.47961 0.48089 0.49440 0.49857 0.52176 Eigenvalues --- 0.52386 0.53556 0.53673 0.55497 0.59018 Eigenvalues --- 0.64265 0.70847 1.23326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.44795030D-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= 1.51168300D-03 Quartic linear search produced a step of -0.01032. Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29713 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 -0.00000 0.00000 0.00000 3.23733 R3 2.57071 0.00000 -0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66008 -0.00000 -0.00000 -0.00000 -0.00000 2.66008 R6 1.83899 0.00000 -0.00000 0.00000 0.00000 1.83899 R7 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56800 R8 2.55201 0.00000 -0.00000 0.00000 0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46850 0.00000 -0.00000 0.00000 0.00000 2.46850 R14 2.60568 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92908 0.00000 -0.00000 0.00001 0.00001 2.92909 R19 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 -0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 -0.00000 0.00000 0.00000 2.87262 R23 2.88869 -0.00000 -0.00000 0.00000 0.00000 2.88869 R24 2.83463 -0.00000 -0.00000 0.00000 0.00000 2.83463 R25 2.06797 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06439 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 R31 2.76618 0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 0.00000 -0.00000 0.00000 0.00000 2.65290 R34 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R35 2.61436 0.00000 0.00000 -0.00000 -0.00000 2.61436 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 0.00000 -0.00000 0.00000 0.00000 2.65346 R38 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 0.00000 -0.00000 0.00000 0.00000 2.65085 R40 2.61730 0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 -0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 0.00000 -0.00000 0.00000 0.00000 2.63834 R45 2.62060 0.00000 -0.00000 0.00000 0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62087 0.00000 0.00000 0.00000 0.00000 2.62087 R48 2.62830 -0.00000 -0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R50 2.61803 0.00000 0.00000 -0.00000 -0.00000 2.61803 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 -0.00000 -0.00000 0.00000 0.00000 1.55916 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A5 2.26208 0.00000 0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 -0.00000 -0.00000 -0.00000 -0.00000 1.77519 A7 1.77931 -0.00000 -0.00000 0.00000 0.00000 1.77931 A8 1.95572 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 0.00000 0.00000 -0.00000 0.00000 2.02345 A10 2.11386 -0.00000 -0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 -0.00000 -0.00000 0.00000 0.00000 2.14585 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 1.95780 -0.00000 -0.00000 -0.00000 -0.00000 1.95780 A16 1.90212 0.00000 -0.00000 0.00001 0.00001 1.90212 A17 1.86128 0.00000 -0.00000 0.00000 0.00000 1.86128 A18 1.93078 0.00000 0.00000 0.00001 0.00001 1.93079 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89340 -0.00000 0.00000 -0.00001 -0.00001 1.89339 A21 1.91615 -0.00000 0.00000 -0.00001 -0.00001 1.91614 A22 1.92774 0.00000 -0.00000 0.00000 0.00000 1.92775 A23 1.86379 -0.00000 -0.00000 -0.00001 -0.00001 1.86378 A24 1.91214 0.00000 0.00000 0.00001 0.00001 1.91215 A25 1.91192 0.00000 -0.00000 0.00001 0.00001 1.91193 A26 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A27 1.93635 0.00000 -0.00000 -0.00000 -0.00000 1.93635 A28 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A29 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A30 1.92273 0.00000 0.00000 -0.00000 -0.00000 1.92273 A31 1.90457 -0.00000 -0.00000 0.00000 0.00000 1.90457 A32 1.88546 0.00000 -0.00000 0.00000 0.00000 1.88547 A33 1.92296 0.00000 0.00000 -0.00000 -0.00000 1.92296 A34 1.93487 -0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93148 -0.00000 -0.00000 0.00000 0.00000 1.93148 A36 1.89480 0.00000 -0.00000 0.00000 0.00000 1.89480 A37 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A38 1.88867 0.00000 -0.00000 0.00000 0.00000 1.88867 A39 1.98624 0.00000 0.00000 0.00000 0.00000 1.98624 A40 2.13338 0.00000 -0.00000 0.00001 0.00001 2.13339 A41 2.16355 -0.00000 0.00000 -0.00001 -0.00001 2.16354 A42 1.93252 0.00000 0.00000 -0.00000 -0.00000 1.93251 A43 2.10351 -0.00000 -0.00000 0.00000 0.00000 2.10352 A44 2.24701 0.00000 0.00000 0.00000 0.00000 2.24701 A45 1.99111 0.00000 -0.00000 0.00000 0.00000 1.99112 A46 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.11578 -0.00000 0.00000 -0.00000 -0.00000 2.11577 A49 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A50 2.07002 0.00000 -0.00000 0.00000 0.00000 2.07002 A51 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 -0.00000 0.00000 -0.00000 -0.00000 2.09571 A53 2.07571 0.00000 -0.00000 0.00000 0.00000 2.07571 A54 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A55 2.10153 0.00000 -0.00000 0.00000 0.00000 2.10153 A56 2.08858 0.00000 -0.00000 0.00000 0.00000 2.08859 A57 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A59 2.08721 0.00000 -0.00000 0.00000 0.00000 2.08721 A60 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.10043 0.00000 -0.00000 0.00000 0.00000 2.10043 A63 2.11026 0.00000 0.00000 -0.00000 -0.00000 2.11025 A64 2.07969 -0.00000 -0.00000 -0.00000 -0.00000 2.07969 A65 2.09322 0.00000 -0.00000 0.00000 0.00000 2.09323 A66 2.10355 -0.00000 -0.00000 -0.00001 -0.00001 2.10354 A67 2.13635 0.00000 0.00000 0.00001 0.00001 2.13636 A68 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 A69 2.09340 0.00000 -0.00000 0.00000 0.00000 2.09340 A70 2.08810 -0.00000 0.00000 -0.00000 -0.00000 2.08809 A71 2.10164 -0.00000 -0.00000 0.00000 0.00000 2.10165 A72 2.07106 0.00000 -0.00000 0.00000 0.00000 2.07106 A73 2.07489 0.00000 -0.00000 0.00000 0.00000 2.07489 A74 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 A76 2.09900 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3.13977 -0.00000 -0.00000 0.00000 0.00000 3.13977 D119 -3.13952 0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12636 0.00000 0.00000 0.00000 0.00000 3.12637 D122 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00007 D123 -0.01297 0.00000 0.00000 0.00000 0.00000 -0.01296 D124 -3.13926 0.00000 -0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-3.432359D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936808 8.034990 6.704512 2 9 0 -2.023437 10.801073 2.880070 3 9 0 2.345284 9.520287 -0.076641 4 8 0 1.115328 8.395884 4.412806 5 7 0 1.136697 11.175601 5.043776 6 7 0 2.199179 10.906163 5.847029 7 7 0 2.701034 12.568820 4.375529 8 7 0 -0.473048 7.343660 6.499092 9 7 0 3.681914 4.163797 12.059844 10 6 0 3.099465 11.771718 5.401813 11 6 0 1.460894 12.157475 4.175112 12 6 0 -0.068496 10.382250 5.129846 13 6 0 -0.037846 9.165715 4.169832 14 6 0 -1.324461 8.302682 4.377533 15 6 0 -1.316248 7.079960 3.460149 16 6 0 -1.447703 7.873816 5.809644 17 6 0 -2.167978 7.342333 8.069761 18 6 0 -0.856857 7.038209 7.787756 19 6 0 2.910414 4.656287 11.332887 20 6 0 0.107931 6.432732 8.707149 21 6 0 -0.194424 6.255787 10.066589 22 6 0 0.717552 5.674582 10.929413 23 6 0 1.968184 5.255154 10.448117 24 6 0 2.283207 5.431191 9.092561 25 6 0 1.361729 6.012851 8.237678 26 6 0 0.054783 9.653795 2.733175 27 6 0 1.168067 9.345043 1.949964 28 6 0 1.260249 9.832905 0.655127 29 6 0 0.277567 10.631119 0.088823 30 6 0 -0.837507 10.946290 0.858043 31 6 0 -0.927415 10.457435 2.151210 32 1 0 4.083938 11.831600 5.844963 33 1 0 0.766636 12.536299 3.436409 34 1 0 0.999888 7.991238 5.290278 35 1 0 -2.190022 8.926877 4.135214 36 1 0 -2.716655 7.183964 8.986953 37 1 0 -1.151527 6.586201 10.458625 38 1 0 0.474891 5.544511 11.978703 39 1 0 3.249403 5.108379 8.719444 40 1 0 1.603889 6.143212 7.188577 41 1 0 1.959716 8.732676 2.362573 42 1 0 0.387116 10.994911 -0.926171 43 1 0 -1.636678 11.567329 0.469629 44 1 0 -0.929740 11.019772 4.915944 45 1 0 -0.142056 10.036039 6.163409 46 1 0 -0.427869 6.472975 3.649242 47 1 0 -2.201603 6.462210 3.627393 48 1 0 -1.305935 7.385215 2.410575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807475 0.000000 3 F 8.722995 5.428469 0.000000 4 O 4.669257 4.240997 4.788758 0.000000 5 N 5.405083 3.848160 5.515379 2.850509 0.000000 6 N 5.946198 5.161819 6.085381 3.087592 1.358927 7 N 7.600332 5.261364 5.407580 4.464218 2.198809 8 N 2.567148 5.239726 7.478032 2.825368 4.403748 9 N 9.352711 12.683560 13.333148 9.109068 10.240544 10 C 7.217809 5.791844 5.970861 4.038711 2.082308 11 C 6.537013 3.956958 5.080778 3.784902 1.350466 12 C 4.026961 3.009767 5.803173 2.420999 1.445442 13 C 4.013367 2.877577 4.882373 1.407653 2.486558 14 C 2.843616 2.995483 5.898241 2.441823 3.841203 15 C 3.750224 3.831877 5.645431 2.924341 5.029819 16 C 1.744763 4.181233 7.193467 2.965272 4.262331 17 C 1.713120 6.238323 9.564355 5.026270 5.896729 18 C 2.548173 6.293285 8.846647 4.138005 5.349925 19 C 8.187032 11.556443 12.415925 8.068113 9.230409 20 C 3.980983 7.588147 9.575683 4.828064 6.080582 21 C 4.689328 8.697756 10.954094 6.185525 7.155774 22 C 6.064294 9.929041 11.771669 7.073180 8.067071 23 C 6.767645 10.196351 11.362398 6.856860 8.059155 24 C 6.303261 9.272424 10.039862 5.661577 7.120772 25 C 4.991700 7.942946 9.077301 4.513226 6.075002 26 C 5.228926 2.378408 3.627572 2.351224 2.970741 27 C 6.416539 3.629163 2.350250 2.639938 3.594941 28 C 7.579105 4.082929 1.345554 4.025690 4.591115 29 C 7.799964 3.621404 2.353036 4.939124 5.058273 30 C 6.860316 2.348641 3.610716 4.791082 4.633618 31 C 5.535202 1.360363 4.068430 3.679348 3.625363 32 H 8.027699 6.866775 6.590181 4.761078 3.123855 33 H 6.682648 3.332421 4.891828 4.268251 2.138240 34 H 4.183246 4.779620 5.740374 0.973151 3.196819 35 H 2.820362 2.261801 6.217785 3.359218 4.116953 36 H 2.445864 7.131483 10.640976 6.088979 6.806625 37 H 4.402225 8.715496 11.481654 6.705633 7.457825 38 H 6.757164 10.800843 12.831075 8.110689 8.957700 39 H 7.134018 9.711225 9.881977 5.823152 7.401706 40 H 4.942780 7.308651 8.045973 3.608064 5.490299 41 H 6.581424 4.517917 2.592057 2.242738 3.719420 42 H 8.833851 4.509525 2.594347 5.982467 6.019534 43 H 7.282961 2.558703 4.510522 5.760229 5.363569 44 H 4.016992 2.321375 6.156308 3.364556 2.076242 45 H 3.479602 3.860724 6.737290 2.708455 2.046311 46 H 4.250804 4.676526 5.555060 2.581098 5.148523 47 H 3.533103 4.406355 6.614067 3.918928 5.946968 48 H 4.638949 3.521835 4.906748 3.300439 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276313 0.000000 8 N 4.500823 6.471987 0.000000 9 N 9.287468 11.430452 7.635261 0.000000 10 C 1.325865 1.359183 5.794357 10.126652 0.000000 11 C 2.214984 1.321862 5.684526 11.445559 2.082911 12 C 2.435402 3.608376 3.357310 10.037908 3.469952 13 C 3.293392 4.373202 2.989103 10.055252 4.260487 14 C 4.620992 5.865538 2.479040 10.060421 5.714410 15 C 5.717976 6.863239 3.164758 10.365345 6.729128 16 C 4.743024 6.427423 1.306275 8.896191 6.003058 17 C 6.059166 8.041816 2.310799 7.761771 7.381285 18 C 5.297815 7.408748 1.378864 6.863922 6.614478 19 C 8.346343 10.538352 6.483468 1.168857 9.265136 20 C 5.706592 7.945986 2.458220 5.400184 6.955523 21 C 6.720120 8.979210 3.740071 4.834820 7.939479 22 C 7.442801 9.716899 4.881711 3.513942 8.567552 23 C 7.290903 9.534312 5.090802 2.593375 8.319290 24 C 6.365206 8.565671 4.240349 3.516737 7.381746 25 C 5.510084 7.725974 2.856596 4.838513 6.650294 26 C 3.982831 4.265833 4.449434 11.414154 4.569169 27 C 4.322893 4.315795 5.233866 11.635051 4.640507 28 C 5.384173 4.837611 6.584268 12.964213 5.447269 29 C 6.076609 5.291854 7.243090 14.025733 6.123066 30 C 5.840638 5.246577 6.703224 13.853076 6.068519 31 C 4.861689 4.750914 5.367133 12.610980 5.339431 32 H 2.099704 2.148291 6.429278 9.878338 1.081275 33 H 3.243549 2.150557 6.154701 12.367751 3.144755 34 H 3.200790 4.968392 2.012493 8.226153 4.325817 35 H 5.110085 6.102780 3.323025 10.952914 6.138083 36 H 6.919488 8.922627 3.353913 7.713998 8.229701 37 H 7.152351 9.361518 4.088029 5.638626 8.398326 38 H 8.325738 10.587959 5.844798 3.492556 9.429845 39 H 6.555001 8.650346 4.876790 3.498225 7.445082 40 H 4.983956 7.099676 2.496023 5.653806 6.091745 41 H 4.113735 4.395172 4.995848 10.857149 4.446547 42 H 7.011968 5.994950 8.319017 15.038498 6.928467 43 H 6.638326 5.922396 7.453042 14.745603 6.840999 44 H 3.266490 3.984233 4.028490 10.922777 4.127467 45 H 2.517656 4.206501 2.733339 9.158270 3.755006 46 H 5.602214 6.890345 2.980231 9.641621 6.602293 47 H 6.636443 7.866780 3.465762 10.535877 7.709783 48 H 6.040870 6.840073 4.172697 11.329809 6.899019 11 12 13 14 15 11 C 0.000000 12 C 2.530212 0.000000 13 C 3.346174 1.550008 0.000000 14 C 4.760106 2.543232 1.563119 0.000000 15 C 5.831367 3.905111 2.547221 1.528629 0.000000 16 C 5.429675 2.942207 2.519064 1.500019 2.483468 17 C 7.177925 4.721443 4.803294 3.907217 4.694977 18 C 6.680573 4.343801 4.276264 3.667038 4.352122 19 C 10.469130 8.951998 8.963065 8.922293 9.258448 20 C 7.425803 5.331690 5.298839 4.928898 5.475235 21 C 8.501735 6.435447 6.577532 6.150782 6.751503 22 C 9.391542 7.510991 7.645297 7.348732 7.867740 23 C 9.340770 7.662844 7.663779 7.548571 7.934047 24 C 8.372598 6.763623 6.600546 6.594863 6.884662 25 C 7.366864 5.549398 5.333548 5.230647 5.579881 26 C 3.213213 2.507963 1.520127 2.536086 3.005469 27 C 3.598167 3.566026 2.532628 3.632121 3.685523 28 C 4.223053 4.700049 3.805699 4.783159 4.699488 29 C 4.519711 5.059013 4.347589 5.136258 5.149448 30 C 4.213378 4.376965 3.844197 4.428611 4.684939 31 C 3.562350 3.100914 2.556308 3.123639 3.643055 32 H 3.126493 4.455863 5.186725 6.622491 7.578089 33 H 1.082212 2.864455 3.542025 4.814760 5.840428 34 H 4.337471 2.623761 1.926574 2.516485 3.089383 35 H 4.875196 2.758310 2.165664 1.094319 2.151812 36 H 8.083412 5.667368 5.857304 4.943328 5.702413 37 H 8.794679 6.631654 6.887895 6.321068 7.017806 38 H 10.276163 8.402727 8.622904 8.283898 8.839205 39 H 8.575516 7.190785 6.925818 7.069370 7.238265 40 H 6.728505 5.000468 4.576422 4.597881 4.827615 41 H 3.906836 3.806907 2.728363 3.876954 3.829894 42 H 5.341128 6.103957 5.431004 6.189254 6.121119 43 H 4.865576 5.057790 4.692070 5.101678 5.402070 44 H 2.749241 1.092671 2.188535 2.797905 4.217919 45 H 3.320130 1.092486 2.177767 2.755352 4.174295 46 H 6.013112 4.195685 2.770195 2.163819 1.092431 47 H 6.793373 4.708951 3.504999 2.172423 1.092446 48 H 5.791666 4.231774 2.805925 2.170487 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.430926 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736400 6.607034 5.695071 0.000000 20 C 3.590578 2.532469 1.463797 4.231331 0.000000 21 C 4.723378 3.010451 2.498816 3.715095 1.403853 22 C 5.978042 4.391502 3.769384 2.451195 2.425879 23 C 6.327804 5.207756 4.270558 1.424520 2.806813 24 C 5.537476 4.950922 3.760987 2.452127 2.425582 25 C 4.153486 3.775520 2.485139 3.717392 1.403108 26 C 3.858816 6.225969 5.763781 10.348177 6.787226 27 C 4.889161 7.252032 6.595576 10.632941 7.434043 28 C 6.143296 8.540052 7.947758 11.980608 8.816126 29 C 6.580811 8.971744 8.571435 13.002287 9.588054 30 C 5.859249 8.171141 7.955778 12.780196 9.103545 31 C 4.508872 6.802361 6.592931 11.518917 7.762120 32 H 6.801791 8.011848 7.152797 9.109313 7.290303 33 H 5.681047 7.553622 7.197148 11.359786 8.091237 34 H 2.504842 4.264034 3.254714 7.161364 3.859992 35 H 2.112745 4.241690 4.322668 9.800963 5.692446 36 H 3.490190 1.080448 2.217694 6.599732 2.936142 37 H 4.833083 2.703993 2.724827 4.581295 2.162743 38 H 6.868720 5.049430 4.644214 2.671664 3.409789 39 H 6.178784 5.895817 4.631809 2.673834 3.409238 40 H 3.769437 4.054794 2.686132 4.592740 2.151226 41 H 4.922443 7.179339 6.343257 9.898854 6.998035 42 H 7.647157 10.039753 9.650673 14.029601 10.662658 43 H 6.495654 8.711767 8.641530 13.654630 9.862276 44 H 3.311198 5.000336 4.909732 9.819261 6.040773 45 H 2.550505 3.872286 3.483738 8.061191 4.417797 46 H 2.769432 4.829571 4.198907 8.572216 5.086367 47 H 2.706144 4.528839 4.410072 9.421714 5.580209 48 H 3.436932 5.724627 5.407047 10.238764 6.523273 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786995 2.425807 1.402769 0.000000 25 C 2.413616 2.788337 2.414111 1.385017 0.000000 26 C 8.086255 9.135192 9.084574 7.952235 6.727863 27 C 8.790875 9.711115 9.464987 8.220612 7.118733 28 C 10.172878 11.097167 10.833265 9.571406 8.491066 29 C 10.905142 11.928086 11.792971 10.589105 9.429086 30 C 10.354307 11.473518 11.499150 10.390498 9.145189 31 C 8.991348 10.131064 10.212095 9.151698 7.876523 32 H 8.198548 8.665625 8.301511 7.399646 6.855170 33 H 9.183014 10.160250 10.179530 9.207312 8.121681 34 H 5.220279 6.102987 5.918366 4.760053 3.568209 35 H 6.804288 8.074191 8.403866 7.536901 6.159278 36 H 2.896338 4.224354 5.272857 5.299244 4.308844 37 H 1.085778 2.132170 3.391813 3.872670 3.402616 38 H 2.147109 1.084809 2.157856 3.407735 3.873124 39 H 3.871858 3.408052 2.156705 1.084878 2.147901 40 H 3.395520 3.872863 3.397935 2.143269 1.084551 41 H 8.374195 9.180722 8.801662 7.503145 6.501684 42 H 11.984918 12.998845 12.838186 11.615728 10.476017 43 H 11.063192 12.234131 12.345396 11.285949 10.009259 44 H 7.054459 8.212579 8.499043 7.681106 6.430709 45 H 5.433954 6.517364 6.757861 5.972139 4.769696 46 H 6.425263 7.412848 7.310873 6.169681 4.946527 47 H 6.747934 7.903247 8.084947 7.144548 5.844141 48 H 7.818287 8.921400 8.936392 7.832566 6.554003 26 27 28 29 30 26 C 0.000000 27 C 1.395761 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827966 2.431220 1.386906 0.000000 30 C 2.445985 2.789016 2.383564 1.390835 0.000000 31 C 1.396149 2.380958 2.722898 2.394909 1.385404 32 H 5.537161 5.464091 6.237179 7.004482 7.062136 33 H 3.051246 3.543273 3.909927 3.882684 3.427736 34 H 3.193133 3.608153 4.994412 5.877572 5.634985 35 H 2.744681 4.028268 4.983599 5.036538 4.080095 36 H 7.272598 8.323494 9.604790 10.001249 9.152349 37 H 8.399280 9.240619 10.605014 11.222142 10.548941 38 H 10.126327 10.747099 12.133857 12.933745 12.432646 39 H 8.167118 8.252705 9.555683 10.668650 10.610639 40 H 5.880011 6.155057 7.511184 8.503349 8.312979 41 H 2.148156 1.082565 2.148285 3.406413 3.871454 42 H 3.911502 3.406480 2.147818 1.083771 2.164598 43 H 3.412666 3.872537 3.381541 2.164679 1.084080 44 H 2.756748 4.000319 4.935510 4.990966 4.059614 45 H 3.457074 4.466208 5.687609 6.118072 5.427625 46 H 3.345109 3.699099 4.806620 5.519455 5.288586 47 H 4.009628 4.741220 5.672774 6.003962 5.443990 48 H 2.664973 3.189636 3.957029 4.293472 3.912932 31 32 33 34 35 31 C 0.000000 32 H 6.375406 0.000000 33 H 2.973756 4.159594 0.000000 34 H 4.432874 4.956553 4.914145 0.000000 35 H 2.805896 7.122024 4.717847 3.519250 0.000000 36 H 7.787450 8.815934 8.461049 5.303753 5.182130 37 H 9.167869 8.729845 9.401837 5.771874 6.822226 38 H 11.076231 9.496077 11.042690 7.141227 8.947764 39 H 9.444570 7.359402 9.447147 5.013020 8.073626 40 H 7.098949 6.349307 7.459981 2.717269 5.609418 41 H 3.369717 5.122761 4.128451 3.168983 4.516668 42 H 3.389270 7.759820 4.642416 6.931218 6.044503 43 H 2.136032 7.854267 3.939113 6.555804 4.551339 44 H 2.821344 5.163246 2.714142 3.610486 2.564773 45 H 4.110001 4.602659 3.809665 2.499521 3.088362 46 H 4.285973 7.341149 6.183530 2.652662 3.059900 47 H 4.445727 8.558971 6.763244 3.918246 2.516465 48 H 3.106297 7.785634 5.646376 3.738553 2.476431 36 37 38 39 40 36 H 0.000000 37 H 2.229970 0.000000 38 H 4.671653 2.457843 0.000000 39 H 6.322457 4.957509 4.302429 0.000000 40 H 4.794207 4.299043 4.957659 2.474298 0.000000 41 H 8.255263 8.934945 10.239094 7.430251 5.488374 42 H 11.064663 12.305192 14.008938 11.656836 9.532505 43 H 9.639765 11.172603 13.160237 11.560764 9.223154 44 H 5.871935 7.101202 9.046217 8.177800 5.946846 45 H 4.768155 5.600830 7.373743 6.505162 4.387868 46 H 5.851086 6.848664 8.429528 6.410257 4.094346 47 H 5.432411 6.912580 8.817605 7.581246 5.221642 48 H 6.728996 8.089090 9.904979 8.107830 5.730527 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524215 0.000000 44 H 4.483242 5.988742 4.535339 0.000000 45 H 4.534595 7.173675 6.082588 1.773231 0.000000 46 H 3.530203 6.484328 6.125651 4.746554 4.370143 47 H 4.906257 6.926889 6.029333 4.904015 4.842041 48 H 3.533049 5.199058 4.622417 4.430395 4.739752 46 47 48 46 H 0.000000 47 H 1.773901 0.000000 48 H 1.771293 1.770538 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372075 0.0717520 0.0647780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6666524353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000043 0.000023 -0.000031 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-15 for 1355 728. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000002002 -0.000000851 2 9 -0.000000721 -0.000000761 0.000000930 3 9 -0.000000421 0.000002681 0.000000665 4 8 -0.000000101 0.000001790 0.000000276 5 7 0.000001682 -0.000000860 0.000000276 6 7 -0.000003209 0.000000337 0.000000395 7 7 -0.000001411 0.000001691 0.000000134 8 7 0.000001696 -0.000001281 0.000000770 9 7 0.000002882 -0.000000384 -0.000000268 10 6 -0.000002939 0.000002265 0.000001832 11 6 -0.000001210 0.000003255 0.000001897 12 6 -0.000002304 0.000000743 0.000001192 13 6 0.000001180 -0.000001582 -0.000000719 14 6 -0.000001859 -0.000001650 -0.000000840 15 6 0.000002027 -0.000000102 -0.000000978 16 6 -0.000000466 0.000000920 -0.000000615 17 6 0.000000825 -0.000002066 -0.000000805 18 6 0.000000766 -0.000001378 -0.000000815 19 6 0.000000512 -0.000000006 -0.000002007 20 6 0.000001126 -0.000001318 -0.000000350 21 6 0.000000608 -0.000001216 -0.000001030 22 6 0.000001885 -0.000001923 0.000000203 23 6 0.000001305 -0.000000305 -0.000000857 24 6 0.000002811 -0.000000536 -0.000000542 25 6 0.000000511 -0.000000114 -0.000000667 26 6 -0.000002279 0.000001247 0.000000643 27 6 -0.000000618 0.000002247 -0.000000091 28 6 0.000000896 0.000001543 0.000000646 29 6 -0.000002084 0.000001741 0.000001146 30 6 -0.000000838 0.000000935 -0.000000418 31 6 -0.000000103 -0.000000847 0.000001686 32 1 -0.000002032 0.000001862 0.000000999 33 1 -0.000002251 0.000000177 0.000001436 34 1 0.000000399 0.000000012 0.000000692 35 1 -0.000000220 -0.000001082 -0.000000015 36 1 0.000000494 -0.000002773 -0.000001087 37 1 0.000000969 -0.000002384 -0.000000896 38 1 0.000001328 -0.000001806 -0.000001209 39 1 0.000001332 0.000000729 -0.000000701 40 1 0.000001095 0.000000200 -0.000000550 41 1 0.000000345 0.000001525 -0.000000110 42 1 -0.000000923 0.000002049 0.000000575 43 1 -0.000001127 0.000000379 0.000000723 44 1 -0.000001603 -0.000000606 0.000000847 45 1 -0.000000727 -0.000000743 -0.000000010 46 1 0.000000924 -0.000000123 -0.000000754 47 1 0.000001089 -0.000000878 -0.000000764 48 1 0.000000531 0.000000398 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002132 RMS 0.000000450 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= -3.18D-10 DEPred=-3.43D-10 R= 9.27D-01 Trust test= 9.27D-01 RLast= 2.88D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00258 0.00325 0.00385 0.00761 Eigenvalues --- 0.00957 0.01180 0.01241 0.01371 0.01635 Eigenvalues --- 0.01660 0.01805 0.01879 0.02041 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02178 0.02202 0.02209 0.02215 0.02217 Eigenvalues --- 0.02231 0.02241 0.02255 0.02257 0.02270 Eigenvalues --- 0.02328 0.02435 0.02463 0.02640 0.03348 Eigenvalues --- 0.04429 0.04766 0.04884 0.05033 0.05482 Eigenvalues --- 0.05605 0.05648 0.05951 0.06585 0.06713 Eigenvalues --- 0.07469 0.08400 0.08717 0.09557 0.12714 Eigenvalues --- 0.15633 0.15813 0.15917 0.15974 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16016 Eigenvalues --- 0.16027 0.16049 0.16341 0.16694 0.16874 Eigenvalues --- 0.19271 0.19450 0.20666 0.22048 0.22264 Eigenvalues --- 0.22740 0.22984 0.23297 0.23503 0.24067 Eigenvalues --- 0.24513 0.24732 0.24843 0.24946 0.25000 Eigenvalues --- 0.25026 0.25289 0.25809 0.26089 0.26438 Eigenvalues --- 0.28260 0.29531 0.29824 0.29933 0.31753 Eigenvalues --- 0.33521 0.34045 0.34331 0.34517 0.34569 Eigenvalues --- 0.34660 0.34749 0.34944 0.35280 0.35310 Eigenvalues --- 0.35396 0.35465 0.35490 0.35510 0.35632 Eigenvalues --- 0.35732 0.36016 0.36419 0.36948 0.38013 Eigenvalues --- 0.39004 0.39510 0.41534 0.41952 0.42270 Eigenvalues --- 0.42975 0.43562 0.45190 0.45241 0.46445 Eigenvalues --- 0.46649 0.46797 0.46938 0.47251 0.47667 Eigenvalues --- 0.47897 0.48974 0.49520 0.50191 0.52056 Eigenvalues --- 0.52306 0.53534 0.54427 0.55677 0.58850 Eigenvalues --- 0.64522 0.68289 1.22706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.50006536D-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= 1.50929710D-03 Quartic linear search produced a step of -0.08810. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 0.00000 -0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 -0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66008 -0.00000 0.00000 -0.00000 -0.00000 2.66008 R6 1.83899 0.00000 -0.00000 0.00000 0.00000 1.83899 R7 2.56800 -0.00000 0.00000 -0.00000 -0.00000 2.56800 R8 2.55201 0.00000 -0.00000 0.00000 0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 0.00000 -0.00000 0.00000 0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46850 0.00000 -0.00000 0.00000 0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 0.00000 -0.00000 0.00000 0.00000 2.20882 R16 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 0.00000 -0.00000 0.00000 0.00000 2.92909 R19 2.06485 0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 -0.00000 -0.00000 -0.00000 2.87262 R23 2.88869 -0.00000 -0.00000 0.00000 0.00000 2.88869 R24 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83463 R25 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 -0.00000 0.00000 0.00000 2.65290 R34 2.65149 -0.00000 -0.00000 0.00000 0.00000 2.65149 R35 2.61436 0.00000 0.00000 0.00000 0.00000 2.61436 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 -0.00000 -0.00000 0.00000 0.00000 2.65347 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 -0.00000 0.00000 0.00000 2.65085 R40 2.61730 0.00000 0.00000 0.00000 0.00000 2.61730 R41 2.05012 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 -0.00000 -0.00000 0.00000 -0.00000 2.62060 R46 2.04575 0.00000 -0.00000 0.00000 0.00000 2.04575 R47 2.62087 0.00000 -0.00000 0.00000 0.00000 2.62088 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 -0.00000 -0.00000 -0.00000 -0.00000 1.55916 A2 1.86070 0.00000 -0.00000 0.00000 0.00000 1.86070 A3 1.91418 0.00000 -0.00000 0.00000 0.00000 1.91418 A4 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 -0.00000 0.00000 0.00000 0.00000 1.77519 A7 1.77931 -0.00000 -0.00000 -0.00000 -0.00000 1.77931 A8 1.95572 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 0.00000 -0.00000 0.00000 0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 -0.00000 -0.00000 0.00000 0.00000 2.14585 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 1.95780 0.00000 0.00000 -0.00000 0.00000 1.95780 A16 1.90212 0.00000 -0.00000 0.00001 0.00001 1.90213 A17 1.86128 -0.00000 -0.00000 -0.00000 -0.00000 1.86128 A18 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A19 1.91619 -0.00000 0.00000 -0.00001 -0.00001 1.91618 A20 1.89339 0.00000 0.00000 -0.00000 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1.98624 0.00000 -0.00000 0.00000 0.00000 1.98624 A40 2.13339 -0.00000 -0.00000 0.00000 0.00000 2.13339 A41 2.16354 0.00000 0.00000 -0.00000 -0.00000 2.16353 A42 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A43 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10352 A44 2.24701 -0.00000 -0.00000 0.00000 0.00000 2.24701 A45 1.99112 -0.00000 -0.00000 0.00000 -0.00000 1.99112 A46 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20320 A48 2.11577 0.00000 0.00000 -0.00000 -0.00000 2.11577 A49 2.09739 0.00000 0.00000 -0.00000 0.00000 2.09739 A50 2.07002 -0.00000 -0.00000 0.00000 0.00000 2.07002 A51 2.11171 0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 -0.00000 0.00000 -0.00000 -0.00000 2.09571 A53 2.07571 0.00000 -0.00000 0.00000 0.00000 2.07572 A54 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A55 2.10153 0.00000 -0.00000 0.00000 0.00000 2.10153 A56 2.08859 0.00000 -0.00000 0.00000 0.00000 2.08859 A57 2.09648 -0.00000 0.00000 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0.00000 0.00000 -3.13513 D82 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D83 0.00396 -0.00000 -0.00000 0.00000 0.00000 0.00396 D84 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D85 0.00274 -0.00000 -0.00000 0.00000 0.00000 0.00274 D86 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.12755 -0.00000 -0.00000 0.00000 0.00000 -3.12755 D88 0.00884 -0.00000 -0.00000 0.00000 0.00000 0.00884 D89 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D90 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D91 0.00509 -0.00000 -0.00000 0.00000 -0.00000 0.00509 D92 -3.13519 -0.00000 -0.00000 0.00000 0.00000 -3.13519 D93 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00256 0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D97 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D98 -3.13529 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D100 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D101 -3.10497 0.00000 0.00000 0.00000 0.00000 -3.10497 D102 0.02630 0.00000 0.00000 0.00000 0.00000 0.02630 D103 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D104 3.13135 0.00000 -0.00000 0.00000 0.00000 3.13135 D105 -0.02211 0.00000 -0.00000 0.00000 0.00000 -0.02211 D106 3.10395 -0.00000 -0.00000 -0.00000 -0.00000 3.10395 D107 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12641 D108 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D109 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D110 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 -0.00000 -0.00000 -0.00000 -0.00000 -3.13069 D113 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D114 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D119 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D120 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 -0.00000 -0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00007 D123 -0.01296 -0.00000 -0.00000 0.00000 0.00000 -0.01296 D124 -3.13926 0.00000 -0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.260791D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936794 8.035015 6.704516 2 9 0 -2.023440 10.801057 2.880063 3 9 0 2.345286 9.520282 -0.076644 4 8 0 1.115332 8.395895 4.412815 5 7 0 1.136688 11.175606 5.043776 6 7 0 2.199148 10.906183 5.847061 7 7 0 2.701031 12.568837 4.375565 8 7 0 -0.473041 7.343659 6.499086 9 7 0 3.681911 4.163773 12.059834 10 6 0 3.099438 11.771748 5.401870 11 6 0 1.460898 12.157484 4.175121 12 6 0 -0.068508 10.382257 5.129835 13 6 0 -0.037846 9.165714 4.169828 14 6 0 -1.324459 8.302677 4.377527 15 6 0 -1.316243 7.079955 3.460145 16 6 0 -1.447697 7.873821 5.809642 17 6 0 -2.167962 7.342359 8.069765 18 6 0 -0.856846 7.038219 7.787754 19 6 0 2.910410 4.656265 11.332877 20 6 0 0.107940 6.432733 8.707145 21 6 0 -0.194401 6.255824 10.066592 22 6 0 0.717571 5.674610 10.929416 23 6 0 1.968185 5.255139 10.448109 24 6 0 2.283195 5.431142 9.092545 25 6 0 1.361720 6.012810 8.237665 26 6 0 0.054783 9.653789 2.733170 27 6 0 1.168069 9.345039 1.949960 28 6 0 1.260251 9.832898 0.655122 29 6 0 0.277565 10.631107 0.088816 30 6 0 -0.837510 10.946276 0.858035 31 6 0 -0.927417 10.457422 2.151203 32 1 0 4.083898 11.831638 5.845046 33 1 0 0.766655 12.536295 3.436399 34 1 0 0.999888 7.991246 5.290285 35 1 0 -2.190022 8.926870 4.135207 36 1 0 -2.716637 7.183996 8.986959 37 1 0 -1.151490 6.586271 10.458635 38 1 0 0.474921 5.544566 11.978711 39 1 0 3.249376 5.108296 8.719420 40 1 0 1.603868 6.143144 7.188557 41 1 0 1.959719 8.732674 2.362570 42 1 0 0.387114 10.994898 -0.926178 43 1 0 -1.636682 11.567312 0.469618 44 1 0 -0.929751 11.019776 4.915924 45 1 0 -0.142078 10.036047 6.163397 46 1 0 -0.427858 6.472976 3.649229 47 1 0 -2.201591 6.462199 3.627397 48 1 0 -1.305943 7.385212 2.410571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807458 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669246 4.240993 4.788765 0.000000 5 N 5.405056 3.848162 5.515388 2.850501 0.000000 6 N 5.946153 5.161819 6.085422 3.087598 1.358925 7 N 7.600304 5.261387 5.407625 4.464221 2.198810 8 N 2.567149 5.239720 7.478026 2.825360 4.403745 9 N 9.352711 12.683562 13.333148 9.109066 10.240557 10 C 7.217767 5.791858 5.970926 4.038723 2.082307 11 C 6.536994 3.956978 5.080796 3.784900 1.350467 12 C 4.026939 3.009755 5.803174 2.420997 1.445443 13 C 4.013355 2.877573 4.882373 1.407651 2.486560 14 C 2.843615 2.995476 5.898240 2.441826 3.841204 15 C 3.750236 3.831869 5.645429 2.924352 5.029822 16 C 1.744762 4.181222 7.193463 2.965267 4.262320 17 C 1.713120 6.238308 9.564347 5.026256 5.896702 18 C 2.548174 6.293276 8.846640 4.137993 5.349912 19 C 8.187031 11.556445 12.415925 8.068111 9.230422 20 C 3.980984 7.588143 9.575678 4.828055 6.080578 21 C 4.689328 8.697743 10.954083 6.185508 7.155748 22 C 6.064295 9.929032 11.771661 7.073167 8.067054 23 C 6.767645 10.196352 11.362397 6.856856 8.059163 24 C 6.303263 9.272434 10.039868 5.661585 7.120805 25 C 4.991702 7.942954 9.077306 4.513234 6.075033 26 C 5.228916 2.378406 3.627572 2.351226 2.970748 27 C 6.416531 3.629161 2.350250 2.639944 3.594949 28 C 7.579099 4.082930 1.345553 4.025696 4.591124 29 C 7.799954 3.621404 2.353037 4.939128 5.058280 30 C 6.860305 2.348642 3.610717 4.791085 4.633625 31 C 5.535189 1.360363 4.068430 3.679348 3.625369 32 H 8.027650 6.866789 6.590261 4.761092 3.123853 33 H 6.682638 3.332444 4.891818 4.268240 2.138238 34 H 4.183232 4.779615 5.740381 0.973151 3.196815 35 H 2.820359 2.261795 6.217785 3.359221 4.116954 36 H 2.445863 7.131468 10.640968 6.088964 6.806596 37 H 4.402224 8.715473 11.481636 6.705607 7.457777 38 H 6.757164 10.800829 12.831062 8.110671 8.957671 39 H 7.134019 9.711242 9.881991 5.823170 7.401761 40 H 4.942781 7.308668 8.045986 3.608088 5.490356 41 H 6.581419 4.517916 2.592056 2.242747 3.719430 42 H 8.833843 4.509525 2.594349 5.982471 6.019541 43 H 7.282950 2.558705 4.510522 5.760231 5.363575 44 H 4.016975 2.321362 6.156304 3.364555 2.076247 45 H 3.479566 3.860705 6.737292 2.708453 2.046311 46 H 4.250824 4.676515 5.555046 2.581108 5.148523 47 H 3.533120 4.406352 6.614067 3.918934 5.946969 48 H 4.638952 3.521821 4.906755 3.300459 5.221810 6 7 8 9 10 6 N 0.000000 7 N 2.276313 0.000000 8 N 4.500812 6.471982 0.000000 9 N 9.287477 11.430450 7.635261 0.000000 10 C 1.325866 1.359183 5.794347 10.126650 0.000000 11 C 2.214983 1.321861 5.684527 11.445567 2.082911 12 C 2.435400 3.608379 3.357316 10.037931 3.469952 13 C 3.293400 4.373216 2.989100 10.055257 4.260504 14 C 4.620993 5.865551 2.479040 10.060422 5.714419 15 C 5.717986 6.863257 3.164758 10.365342 6.729149 16 C 4.743005 6.427417 1.306277 8.896192 6.003045 17 C 6.059117 8.041783 2.310799 7.761769 7.381236 18 C 5.297786 7.408728 1.378864 6.863922 6.614448 19 C 8.346350 10.538350 6.483469 1.168857 9.265133 20 C 5.706574 7.945971 2.458221 5.400183 6.955500 21 C 6.720072 8.979167 3.740071 4.834819 7.939423 22 C 7.442765 9.716863 4.881711 3.513941 8.567505 23 C 7.290904 9.534307 5.090804 2.593375 8.319282 24 C 6.365242 8.565697 4.240353 3.516736 7.381776 25 C 5.510115 7.725998 2.856600 4.838512 6.650321 26 C 3.982852 4.265863 4.449429 11.414157 4.569204 27 C 4.322926 4.315832 5.233862 11.635053 4.640558 28 C 5.384208 4.837655 6.584263 12.964215 5.447326 29 C 6.076638 5.291899 7.243085 14.025735 6.123117 30 C 5.840658 5.246618 6.703219 13.853079 6.068558 31 C 4.861704 4.750947 5.367128 12.610983 5.339461 32 H 2.099704 2.148292 6.429263 9.878327 1.081275 33 H 3.243546 2.150559 6.154702 12.367759 3.144755 34 H 3.200794 4.968394 2.012483 8.226152 4.325824 35 H 5.110082 6.102794 3.323026 10.952917 6.138090 36 H 6.919435 8.922588 3.353912 7.713995 8.229645 37 H 7.152274 9.361450 4.088027 5.638625 8.398240 38 H 8.325685 10.587906 5.844798 3.492556 9.429779 39 H 6.555069 8.650400 4.876795 3.498224 7.445147 40 H 4.984025 7.099733 2.496028 5.653805 6.091811 41 H 4.113775 4.395206 4.995843 10.857150 4.446602 42 H 7.011998 5.994996 8.319012 15.038500 6.928520 43 H 6.638341 5.922434 7.453038 14.745606 6.841032 44 H 3.266486 3.984238 4.028501 10.922804 4.127465 45 H 2.517646 4.206499 2.733345 9.158300 3.754997 46 H 5.602227 6.890357 2.980237 9.641622 6.602314 47 H 6.636446 7.866796 3.465755 10.535860 7.709797 48 H 6.040891 6.840103 4.172697 11.329811 6.899054 11 12 13 14 15 11 C 0.000000 12 C 2.530216 0.000000 13 C 3.346185 1.550010 0.000000 14 C 4.760118 2.543232 1.563120 0.000000 15 C 5.831381 3.905112 2.547221 1.528629 0.000000 16 C 5.429673 2.942201 2.519058 1.500019 2.483473 17 C 7.177904 4.721427 4.803282 3.907215 4.694985 18 C 6.680564 4.343800 4.276257 3.667037 4.352124 19 C 10.469138 8.952020 8.963069 8.922294 9.258444 20 C 7.425800 5.331699 5.298837 4.928899 5.475235 21 C 8.501709 6.435439 6.577522 6.150781 6.751509 22 C 9.391522 7.510992 7.645291 7.348732 7.867744 23 C 9.340775 7.662864 7.663782 7.548573 7.934044 24 C 8.372629 6.763661 6.600560 6.594867 6.884655 25 C 7.366894 5.549435 5.333562 5.230651 5.579873 26 C 3.213234 2.507961 1.520127 2.536085 3.005466 27 C 3.598185 3.566027 2.532628 3.632120 3.685522 28 C 4.223074 4.700048 3.805700 4.783158 4.699486 29 C 4.519733 5.059008 4.347588 5.136254 5.149443 30 C 4.213403 4.376958 3.844196 4.428607 4.684933 31 C 3.562374 3.100907 2.556305 3.123634 3.643047 32 H 3.126492 4.455862 5.186741 6.622500 7.578111 33 H 1.082211 2.864455 3.542027 4.814769 5.840434 34 H 4.337472 2.623766 1.926575 2.516487 3.089389 35 H 4.875211 2.758307 2.165665 1.094319 2.151811 36 H 8.083389 5.667351 5.857292 4.943325 5.702421 37 H 8.794631 6.631627 6.887875 6.321063 7.017816 38 H 10.276131 8.402718 8.622893 8.283896 8.839211 39 H 8.575568 7.190838 6.925840 7.069376 7.238252 40 H 6.728560 5.000525 4.576448 4.597887 4.827599 41 H 3.906852 3.806913 2.728365 3.876955 3.829893 42 H 5.341149 6.103951 5.431003 6.189251 6.121114 43 H 4.865599 5.057781 4.692068 5.101674 5.402064 44 H 2.749250 1.092670 2.188538 2.797908 4.217920 45 H 3.320131 1.092485 2.177765 2.755345 4.174292 46 H 6.013119 4.195689 2.770193 2.163821 1.092431 47 H 6.793387 4.708951 3.504999 2.172422 1.092446 48 H 5.791686 4.231775 2.805930 2.170484 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736401 6.607032 5.695070 0.000000 20 C 3.590580 2.532469 1.463798 4.231330 0.000000 21 C 4.723378 3.010452 2.498816 3.715093 1.403853 22 C 5.978043 4.391502 3.769384 2.451194 2.425879 23 C 6.327805 5.207755 4.270557 1.424519 2.806812 24 C 5.537481 4.950922 3.760988 2.452126 2.425583 25 C 4.153491 3.775520 2.485140 3.717391 1.403108 26 C 3.858810 6.225958 5.763774 10.348179 6.787223 27 C 4.889157 7.252024 6.595569 10.632943 7.434040 28 C 6.143292 8.540045 7.947752 11.980610 8.816122 29 C 6.580805 8.971734 8.571428 13.002289 9.588050 30 C 5.859242 8.171131 7.955771 12.780198 9.103542 31 C 4.508865 6.802349 6.592923 11.518919 7.762117 32 H 6.801773 8.011789 7.152757 9.109300 7.290269 33 H 5.681047 7.553610 7.197144 11.359794 8.091238 34 H 2.504834 4.264016 3.254699 7.161362 3.859982 35 H 2.112744 4.241687 4.322668 9.800966 5.692448 36 H 3.490188 1.080448 2.217694 6.599729 2.936142 37 H 4.833080 2.703994 2.724827 4.581294 2.162743 38 H 6.868719 5.049431 4.644214 2.671663 3.409789 39 H 6.178790 5.895816 4.631811 2.673834 3.409239 40 H 3.769443 4.054793 2.686133 4.592739 2.151226 41 H 4.922440 7.179332 6.343251 9.898855 6.998031 42 H 7.647152 10.039744 9.650666 14.029602 10.662655 43 H 6.495648 8.711757 8.641524 13.654633 9.862274 44 H 3.311198 5.000328 4.909737 9.819287 6.040788 45 H 2.550491 3.872260 3.483734 8.061220 4.417808 46 H 2.769445 4.829589 4.198918 8.572218 5.086375 47 H 2.706146 4.528847 4.410069 9.421698 5.580201 48 H 3.436934 5.724630 5.407049 10.238766 6.523275 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425809 1.402769 0.000000 25 C 2.413617 2.788338 2.414110 1.385017 0.000000 26 C 8.086244 9.135185 9.084575 7.952246 6.727873 27 C 8.790864 9.711108 9.464988 8.220621 7.118741 28 C 10.172868 11.097160 10.833265 9.571415 8.491073 29 C 10.905131 11.928079 11.792971 10.589113 9.429093 30 C 10.354297 11.473511 11.499151 10.390508 9.145198 31 C 8.991337 10.131056 10.212096 9.151708 7.876531 32 H 8.198476 8.665562 8.301492 7.399671 6.855191 33 H 9.182996 10.160238 10.179537 9.207338 8.121706 34 H 5.220261 6.102974 5.918363 4.760062 3.568218 35 H 6.804287 8.074191 8.403869 7.536908 6.159284 36 H 2.896341 4.224355 5.272856 5.299242 4.308842 37 H 1.085777 2.132170 3.391813 3.872672 3.402616 38 H 2.147109 1.084809 2.157857 3.407737 3.873124 39 H 3.871860 3.408054 2.156706 1.084877 2.147901 40 H 3.395520 3.872864 3.397934 2.143270 1.084551 41 H 8.374185 9.180715 8.801662 7.503153 6.501692 42 H 11.984907 12.998838 12.838186 11.615736 10.476024 43 H 11.063182 12.234125 12.345398 11.285959 10.009268 44 H 7.054457 8.212585 8.499067 7.681147 6.430748 45 H 5.433945 6.517366 6.757887 5.972186 4.769741 46 H 6.425279 7.412861 7.310876 6.169677 4.946522 47 H 6.747937 7.903245 8.084933 7.144525 5.844118 48 H 7.818293 8.921406 8.936394 7.832565 6.554001 26 27 28 29 30 26 C 0.000000 27 C 1.395761 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386907 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394908 1.385404 32 H 5.537198 5.464149 6.237247 7.004543 7.062181 33 H 3.051251 3.543268 3.909922 3.882687 3.427749 34 H 3.193135 3.608159 4.994418 5.877576 5.634987 35 H 2.744681 4.028268 4.983599 5.036535 4.080092 36 H 7.272587 8.323485 9.604781 10.001238 9.152337 37 H 8.399260 9.240601 10.604996 11.222123 10.548922 38 H 10.126315 10.747087 12.133845 12.933733 12.432634 39 H 8.167137 8.252722 9.555699 10.668666 10.610657 40 H 5.880031 6.155075 7.511200 8.503364 8.312996 41 H 2.148157 1.082565 2.148285 3.406413 3.871454 42 H 3.911502 3.406479 2.147819 1.083771 2.164598 43 H 3.412666 3.872537 3.381542 2.164678 1.084080 44 H 2.756745 4.000317 4.935506 4.990956 4.059603 45 H 3.457070 4.466209 5.687608 6.118066 5.427616 46 H 3.345098 3.699087 4.806607 5.519440 5.288572 47 H 4.009628 4.741220 5.672775 6.003962 5.443990 48 H 2.664974 3.189643 3.957034 4.293469 3.912924 31 32 33 34 35 31 C 0.000000 32 H 6.375440 0.000000 33 H 2.973772 4.159595 0.000000 34 H 4.432873 4.956560 4.914139 0.000000 35 H 2.805893 7.122029 4.717862 3.519250 0.000000 36 H 7.787438 8.815865 8.461037 5.303735 5.182126 37 H 9.167849 8.729741 9.401801 5.771847 6.822221 38 H 11.076219 9.495991 11.042666 7.141209 8.947763 39 H 9.444588 7.359469 9.447190 5.013040 8.073634 40 H 7.098967 6.349373 7.460026 2.717298 5.609427 41 H 3.369716 5.122826 4.128443 3.168992 4.516670 42 H 3.389269 7.759886 4.642417 6.931222 6.044501 43 H 2.136033 7.854306 3.939130 6.555805 4.551336 44 H 2.821335 5.163242 2.714151 3.610491 2.564772 45 H 4.109990 4.602648 3.809666 2.499524 3.088350 46 H 4.285960 7.341172 6.183526 2.652672 3.059900 47 H 4.445725 8.558985 6.763254 3.918246 2.516467 48 H 3.106288 7.785673 5.646382 3.738567 2.476423 36 37 38 39 40 36 H 0.000000 37 H 2.229976 0.000000 38 H 4.671655 2.457843 0.000000 39 H 6.322455 4.957510 4.302430 0.000000 40 H 4.794204 4.299043 4.957660 2.474298 0.000000 41 H 8.255255 8.934928 10.239083 7.430267 5.488391 42 H 11.064653 12.305173 14.008926 11.656853 9.532520 43 H 9.639753 11.172584 13.160226 11.560782 9.223171 44 H 5.871924 7.101182 9.046214 8.177854 5.946900 45 H 4.768129 5.600798 7.373735 6.505225 4.387935 46 H 5.851104 6.848685 8.429544 6.410245 4.094330 47 H 5.432419 6.912592 8.817609 7.581214 5.221607 48 H 6.728998 8.089097 9.904986 8.107827 5.730522 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524214 0.000000 44 H 4.483245 5.988732 4.535326 0.000000 45 H 4.534602 7.173668 6.082576 1.773229 0.000000 46 H 3.530192 6.484313 6.125638 4.746557 4.370147 47 H 4.906256 6.926890 6.029333 4.904017 4.842033 48 H 3.533060 5.199055 4.622407 4.430391 4.739747 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771294 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372070 0.0717519 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6663226861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000002 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2818 1526. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000002045 -0.000000606 2 9 -0.000000859 -0.000000699 0.000000450 3 9 0.000000057 0.000002693 0.000000264 4 8 -0.000000183 0.000001205 -0.000000177 5 7 0.000000310 0.000000593 0.000000048 6 7 -0.000002204 0.000000785 0.000001263 7 7 -0.000002138 0.000002617 0.000001620 8 7 0.000000563 -0.000001032 0.000000424 9 7 0.000002159 -0.000000156 -0.000000858 10 6 -0.000002333 0.000000886 0.000000700 11 6 -0.000001675 0.000001062 0.000001353 12 6 -0.000001989 -0.000000385 0.000001098 13 6 0.000000518 0.000000442 -0.000000712 14 6 -0.000000732 -0.000001510 -0.000000231 15 6 0.000001688 0.000000112 -0.000000415 16 6 0.000000227 -0.000000508 -0.000000725 17 6 0.000000531 -0.000002267 -0.000000752 18 6 0.000001076 -0.000001401 -0.000000472 19 6 0.000001813 -0.000000390 -0.000001010 20 6 0.000001276 -0.000001243 -0.000000399 21 6 0.000000893 -0.000001342 -0.000001451 22 6 0.000001998 -0.000001817 -0.000000614 23 6 0.000000995 -0.000000311 -0.000000914 24 6 0.000001917 -0.000000254 -0.000000399 25 6 0.000000217 0.000000030 -0.000000567 26 6 -0.000001094 0.000000714 0.000000619 27 6 -0.000000079 0.000001753 -0.000000087 28 6 -0.000000622 0.000001821 0.000001188 29 6 -0.000000959 0.000001517 0.000000542 30 6 -0.000000882 0.000000769 0.000000176 31 6 -0.000000884 0.000000083 0.000001402 32 1 -0.000001883 0.000002002 0.000001112 33 1 -0.000002174 0.000000531 0.000001065 34 1 0.000000366 0.000000138 0.000000345 35 1 -0.000000192 -0.000000924 -0.000000106 36 1 0.000000491 -0.000002773 -0.000000696 37 1 0.000000738 -0.000002264 -0.000000785 38 1 0.000001374 -0.000001864 -0.000001009 39 1 0.000001483 0.000000674 -0.000000658 40 1 0.000001109 0.000000261 -0.000000661 41 1 0.000000138 0.000001764 -0.000000016 42 1 -0.000000998 0.000001981 0.000000721 43 1 -0.000001320 0.000000411 0.000000714 44 1 -0.000001346 -0.000000346 0.000000582 45 1 -0.000000538 -0.000000497 0.000000374 46 1 0.000001050 -0.000000018 -0.000000730 47 1 0.000001019 -0.000001025 -0.000000793 48 1 0.000000724 0.000000227 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002773 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000832 RMS 0.000000218 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= -1.79D-10 DEPred=-1.26D-10 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.04D-04 DXMaxT set to 3.89D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00262 0.00329 0.00390 0.00749 Eigenvalues --- 0.00957 0.01088 0.01187 0.01268 0.01629 Eigenvalues --- 0.01638 0.01805 0.01879 0.02041 0.02047 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02173 Eigenvalues --- 0.02179 0.02193 0.02209 0.02215 0.02218 Eigenvalues --- 0.02231 0.02238 0.02256 0.02257 0.02270 Eigenvalues --- 0.02330 0.02436 0.02470 0.03058 0.03422 Eigenvalues --- 0.04505 0.04659 0.04912 0.05035 0.05541 Eigenvalues --- 0.05616 0.05696 0.05940 0.06609 0.06765 Eigenvalues --- 0.07526 0.08412 0.08839 0.09620 0.12726 Eigenvalues --- 0.15060 0.15681 0.15892 0.15967 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16017 Eigenvalues --- 0.16027 0.16077 0.16189 0.16451 0.16864 Eigenvalues --- 0.19167 0.19598 0.20552 0.22041 0.22356 Eigenvalues --- 0.22702 0.22996 0.23357 0.23531 0.24206 Eigenvalues --- 0.24519 0.24709 0.24846 0.24941 0.25000 Eigenvalues --- 0.25058 0.25291 0.25949 0.26096 0.26362 Eigenvalues --- 0.28781 0.29529 0.29891 0.29979 0.31861 Eigenvalues --- 0.33483 0.33980 0.34266 0.34495 0.34537 Eigenvalues --- 0.34585 0.34856 0.34955 0.35302 0.35345 Eigenvalues --- 0.35400 0.35467 0.35498 0.35516 0.35549 Eigenvalues --- 0.35770 0.36006 0.36323 0.36978 0.37973 Eigenvalues --- 0.39458 0.39794 0.41550 0.42194 0.42333 Eigenvalues --- 0.42992 0.43537 0.45193 0.45218 0.46483 Eigenvalues --- 0.46684 0.46917 0.47105 0.47466 0.47611 Eigenvalues --- 0.48042 0.49116 0.49487 0.51002 0.51302 Eigenvalues --- 0.52408 0.53499 0.54857 0.55365 0.58539 Eigenvalues --- 0.63146 0.67106 1.22763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.45593259D-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= 1.51264074D-03 Quartic linear search produced a step of 0.16329. Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 -0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 0.00000 -0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 -0.00000 0.00000 -0.00000 2.54273 R5 2.66008 -0.00000 -0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 -0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 -0.00000 -0.00000 0.00000 0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 -0.00000 -0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 0.00000 -0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 -0.00000 0.00000 0.00000 0.00000 2.92910 R19 2.06485 0.00000 -0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 -0.00000 -0.00000 -0.00000 2.87262 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83463 -0.00000 -0.00000 -0.00000 -0.00000 2.83462 R25 2.06796 0.00000 -0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 -0.00000 0.00000 0.00000 2.06442 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 -0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 0.00000 -0.00000 0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61436 0.00000 0.00000 0.00000 0.00000 2.61436 R36 2.05182 -0.00000 -0.00000 -0.00000 -0.00000 2.05182 R37 2.65347 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 0.00000 0.00000 0.00000 0.00000 2.61730 R41 2.05012 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 0.00000 -0.00000 0.00000 -0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 -0.00000 -0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 -0.00000 -0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.61803 0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 -0.00000 0.00000 -0.00000 1.55916 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10351 -0.00000 -0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77931 -0.00000 -0.00000 -0.00000 -0.00000 1.77930 A8 1.95572 0.00000 -0.00000 0.00000 0.00000 1.95572 A9 2.02345 0.00000 0.00000 0.00000 0.00000 2.02345 A10 2.11386 -0.00000 -0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 2.20984 A15 1.95780 -0.00000 0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86128 -0.00000 -0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 0.00000 -0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 0.00000 -0.00000 0.00000 0.00000 1.89339 A21 1.91614 -0.00000 -0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 -0.00000 0.00000 -0.00000 0.00000 1.92775 A23 1.86378 0.00000 0.00000 0.00000 0.00000 1.86378 A24 1.91215 0.00000 -0.00000 -0.00000 -0.00000 1.91215 A25 1.91193 -0.00000 -0.00000 -0.00000 -0.00000 1.91192 A26 1.93158 -0.00000 -0.00000 0.00000 0.00000 1.93158 A27 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 -0.00000 -0.00000 -0.00000 -0.00000 1.90457 A32 1.88547 -0.00000 -0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 -0.00000 -0.00000 -0.00000 1.93487 A35 1.93148 -0.00000 -0.00000 -0.00000 -0.00000 1.93147 A36 1.89480 -0.00000 -0.00000 -0.00000 -0.00000 1.89480 A37 1.88987 0.00000 0.00000 0.00000 0.00000 1.88988 A38 1.88867 0.00000 -0.00000 -0.00000 -0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13339 -0.00000 0.00000 -0.00000 -0.00000 2.13338 A41 2.16353 0.00000 -0.00000 0.00000 0.00000 2.16354 A42 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A43 2.10352 -0.00000 -0.00000 -0.00000 -0.00000 2.10351 A44 2.24701 -0.00000 0.00000 -0.00000 0.00000 2.24701 A45 1.99112 -0.00000 -0.00000 -0.00000 -0.00000 1.99112 A46 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.11577 0.00000 -0.00000 0.00000 0.00000 2.11577 A49 2.09739 -0.00000 0.00000 0.00000 0.00000 2.09739 A50 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07002 A51 2.11171 0.00000 -0.00000 0.00000 0.00000 2.11171 A52 2.09571 -0.00000 -0.00000 -0.00000 -0.00000 2.09571 A53 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A54 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A57 2.09648 0.00000 -0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 0.00000 -0.00000 0.00000 0.00000 2.09950 A59 2.08721 -0.00000 0.00000 0.00000 0.00000 2.08721 A60 2.09411 0.00000 -0.00000 -0.00000 -0.00000 2.09411 A61 2.08865 -0.00000 0.00000 -0.00000 0.00000 2.08865 A62 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A63 2.11025 0.00000 0.00000 0.00000 0.00000 2.11026 A64 2.07969 -0.00000 -0.00000 -0.00000 -0.00000 2.07969 A65 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A66 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A67 2.13636 -0.00000 -0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 -0.00000 -0.00000 -0.00000 2.04267 A69 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A70 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A71 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A72 2.07106 -0.00000 0.00000 0.00000 0.00000 2.07106 A73 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A74 2.13723 0.00000 -0.00000 -0.00000 -0.00000 2.13723 A75 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 A76 2.09900 0.00000 -0.00000 0.00000 0.00000 2.09900 A77 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A78 2.08095 -0.00000 -0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 -0.00000 -0.00000 -0.00000 -0.00000 2.12079 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A82 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 A83 2.14902 -0.00000 0.00000 -0.00000 0.00000 2.14902 A84 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 A85 3.14309 -0.00000 -0.00000 -0.00000 -0.00000 3.14309 D1 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D2 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13388 D3 0.00461 0.00000 -0.00000 0.00000 0.00000 0.00462 D4 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D5 1.19466 0.00000 0.00000 -0.00001 -0.00001 1.19465 D6 -0.91583 0.00000 0.00000 -0.00001 -0.00001 -0.91583 D7 -3.01719 -0.00000 0.00000 -0.00001 -0.00001 -3.01720 D8 0.00961 -0.00000 -0.00000 -0.00000 -0.00000 0.00961 D9 3.07072 0.00000 0.00000 0.00001 0.00001 3.07073 D10 -0.01193 -0.00000 0.00000 -0.00001 -0.00000 -0.01194 D11 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D12 -3.06351 -0.00000 -0.00000 -0.00002 -0.00002 -3.06353 D13 0.08887 -0.00000 -0.00000 -0.00001 -0.00002 0.08885 D14 -1.57501 -0.00000 -0.00000 -0.00001 -0.00001 -1.57502 D15 2.56399 -0.00000 -0.00000 -0.00001 -0.00002 2.56397 D16 0.52333 -0.00000 -0.00000 -0.00001 -0.00002 0.52332 D17 1.46816 0.00000 0.00000 0.00000 0.00001 1.46817 D18 -0.67603 0.00000 0.00000 0.00000 0.00000 -0.67603 D19 -2.71668 0.00000 0.00000 -0.00000 0.00000 -2.71668 D20 -0.00467 0.00000 -0.00000 0.00001 0.00001 -0.00466 D21 3.12917 -0.00000 0.00000 -0.00000 0.00000 3.12917 D22 -0.00211 -0.00000 0.00000 -0.00002 -0.00001 -0.00212 D23 -3.13579 -0.00000 -0.00000 -0.00000 -0.00000 -3.13580 D24 0.00830 0.00000 -0.00000 0.00001 0.00001 0.00831 D25 3.13858 0.00000 -0.00000 0.00001 0.00001 3.13858 D26 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D27 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13804 D28 0.00756 0.00000 -0.00000 0.00000 0.00000 0.00756 D29 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D30 0.95911 -0.00000 -0.00000 -0.00000 -0.00000 0.95911 D31 3.07898 -0.00000 -0.00000 -0.00000 -0.00001 3.07898 D32 -1.08228 -0.00000 -0.00000 -0.00000 -0.00001 -1.08228 D33 3.08703 -0.00000 -0.00000 -0.00000 -0.00000 3.08703 D34 -1.07629 -0.00000 -0.00000 -0.00000 -0.00000 -1.07629 D35 1.04564 -0.00000 -0.00000 -0.00000 -0.00000 1.04564 D36 -1.10703 0.00000 -0.00000 0.00000 0.00000 -1.10703 D37 1.01284 0.00000 -0.00000 0.00000 -0.00000 1.01284 D38 3.13477 0.00000 -0.00000 0.00000 -0.00000 3.13477 D39 -1.01303 -0.00000 -0.00000 -0.00000 -0.00000 -1.01304 D40 1.12642 0.00000 -0.00000 0.00000 0.00000 1.12642 D41 -3.09808 -0.00000 -0.00000 0.00000 -0.00000 -3.09808 D42 -3.12589 -0.00000 -0.00000 -0.00000 -0.00000 -3.12589 D43 -0.98644 0.00000 -0.00000 0.00000 0.00000 -0.98644 D44 1.07225 0.00000 -0.00000 0.00000 0.00000 1.07225 D45 1.04723 -0.00000 -0.00000 0.00000 0.00000 1.04723 D46 -3.09650 0.00000 0.00000 0.00000 0.00000 -3.09650 D47 -1.03781 0.00000 -0.00000 0.00000 0.00000 -1.03781 D48 -0.03415 0.00000 0.00000 -0.00000 -0.00000 -0.03415 D49 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D50 2.03993 -0.00000 0.00000 -0.00000 -0.00000 2.03993 D51 -1.06311 -0.00000 0.00000 -0.00000 0.00000 -1.06311 D52 -2.13306 -0.00000 -0.00000 -0.00000 -0.00000 -2.13307 D53 1.04708 -0.00000 -0.00000 -0.00000 -0.00000 1.04708 D54 1.01449 0.00000 -0.00000 0.00001 0.00001 1.01450 D55 3.11236 0.00000 -0.00000 0.00001 0.00001 3.11237 D56 -1.07505 -0.00000 -0.00000 0.00001 0.00001 -1.07504 D57 -1.12966 0.00000 -0.00000 0.00001 0.00001 -1.12966 D58 0.96820 0.00000 -0.00000 0.00001 0.00001 0.96821 D59 3.06398 -0.00000 -0.00000 0.00001 0.00001 3.06399 D60 3.08628 -0.00000 -0.00000 0.00001 0.00001 3.08628 D61 -1.09905 0.00000 -0.00000 0.00001 0.00001 -1.09904 D62 0.99674 -0.00000 -0.00000 0.00001 0.00000 0.99674 D63 2.30724 0.00000 -0.00000 0.00001 0.00001 2.30725 D64 -0.84232 -0.00000 -0.00000 0.00001 0.00001 -0.84231 D65 -1.82857 -0.00000 -0.00000 0.00001 0.00001 -1.82856 D66 1.30505 -0.00000 -0.00000 0.00001 0.00001 1.30506 D67 0.25036 0.00000 -0.00000 0.00001 0.00001 0.25037 D68 -2.89920 0.00000 -0.00000 0.00001 0.00001 -2.89919 D69 -0.00781 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D70 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D71 3.11529 -0.00000 -0.00000 -0.00000 -0.00000 3.11529 D72 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D73 3.00668 -0.00000 -0.00000 -0.00001 -0.00001 3.00667 D74 -0.13748 -0.00000 -0.00000 -0.00001 -0.00001 -0.13749 D75 -0.14558 -0.00000 -0.00000 -0.00001 -0.00001 -0.14559 D76 2.99345 -0.00000 -0.00000 -0.00001 -0.00001 2.99344 D77 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D78 -0.01927 -0.00000 -0.00000 -0.00000 -0.00000 -0.01927 D79 -0.00530 0.00000 -0.00000 0.00000 -0.00000 -0.00530 D80 3.12485 -0.00000 -0.00000 -0.00000 -0.00000 3.12485 D81 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D82 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D83 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D84 3.13921 0.00000 -0.00000 0.00000 0.00000 3.13921 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D87 -3.12755 0.00000 0.00000 0.00000 0.00000 -3.12754 D88 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D89 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D90 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D91 0.00509 -0.00000 -0.00000 -0.00000 -0.00000 0.00509 D92 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D93 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00256 0.00000 -0.00000 0.00000 0.00000 -0.00256 D96 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D99 3.13983 -0.00000 -0.00000 -0.00000 -0.00000 3.13983 D100 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D101 -3.10497 0.00000 0.00000 0.00000 0.00000 -3.10497 D102 0.02630 0.00000 0.00000 0.00000 0.00000 0.02631 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 -0.00000 -0.00000 -0.02211 D106 3.10395 -0.00000 -0.00000 -0.00000 -0.00000 3.10395 D107 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D108 -0.00036 0.00000 -0.00000 0.00000 0.00000 -0.00036 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 -0.00000 -0.00000 -0.00000 -0.00000 -3.13069 D113 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D114 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D116 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D119 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D120 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D121 3.12637 0.00000 -0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000067 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.741475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936796 8.034998 6.704504 2 9 0 -2.023442 10.801054 2.880074 3 9 0 2.345275 9.520301 -0.076657 4 8 0 1.115330 8.395884 4.412803 5 7 0 1.136699 11.175587 5.043775 6 7 0 2.199147 10.906161 5.847073 7 7 0 2.701046 12.568827 4.375594 8 7 0 -0.473038 7.343658 6.499082 9 7 0 3.681915 4.163807 12.059852 10 6 0 3.099443 11.771726 5.401893 11 6 0 1.460919 12.157470 4.175128 12 6 0 -0.068503 10.382245 5.129831 13 6 0 -0.037846 9.165704 4.169820 14 6 0 -1.324461 8.302670 4.377520 15 6 0 -1.316250 7.079953 3.460132 16 6 0 -1.447696 7.873814 5.809635 17 6 0 -2.167964 7.342344 8.069754 18 6 0 -0.856844 7.038215 7.787749 19 6 0 2.910414 4.656290 11.332890 20 6 0 0.107942 6.432737 8.707145 21 6 0 -0.194398 6.255839 10.066594 22 6 0 0.717575 5.674631 10.929421 23 6 0 1.968188 5.255156 10.448117 24 6 0 2.283197 5.431147 9.092552 25 6 0 1.361721 6.012808 8.237667 26 6 0 0.054779 9.653787 2.733164 27 6 0 1.168063 9.345043 1.949949 28 6 0 1.260241 9.832912 0.655115 29 6 0 0.277553 10.631125 0.088818 30 6 0 -0.837519 10.946288 0.858041 31 6 0 -0.927423 10.457424 2.151207 32 1 0 4.083899 11.831614 5.845081 33 1 0 0.766682 12.536280 3.436400 34 1 0 0.999889 7.991237 5.290276 35 1 0 -2.190023 8.926865 4.135203 36 1 0 -2.716643 7.183975 8.986945 37 1 0 -1.151486 6.586291 10.458634 38 1 0 0.474927 5.544597 11.978718 39 1 0 3.249378 5.108296 8.719429 40 1 0 1.603867 6.143134 7.188558 41 1 0 1.959714 8.732674 2.362550 42 1 0 0.387099 10.994925 -0.926174 43 1 0 -1.636692 11.567328 0.469632 44 1 0 -0.929743 11.019769 4.915924 45 1 0 -0.142071 10.036031 6.163391 46 1 0 -0.427871 6.472965 3.649214 47 1 0 -2.201604 6.462203 3.627377 48 1 0 -1.305948 7.385219 2.410561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807447 0.000000 3 F 8.722989 5.428468 0.000000 4 O 4.669246 4.240990 4.788771 0.000000 5 N 5.405061 3.848165 5.515383 2.850496 0.000000 6 N 5.946149 5.161821 6.085436 3.087601 1.358923 7 N 7.600309 5.261406 5.407645 4.464228 2.198810 8 N 2.567149 5.239710 7.478034 2.825359 4.403731 9 N 9.352711 12.683552 13.333172 9.109072 10.240533 10 C 7.217764 5.791868 5.970946 4.038727 2.082305 11 C 6.537003 3.956994 5.080789 3.784897 1.350467 12 C 4.026943 3.009750 5.803170 2.420996 1.445444 13 C 4.013357 2.877570 4.882373 1.407651 2.486560 14 C 2.843612 2.995470 5.898243 2.441827 3.841205 15 C 3.750231 3.831864 5.645435 2.924353 5.029821 16 C 1.744761 4.181213 7.193467 2.965265 4.262316 17 C 1.713120 6.238297 9.564352 5.026257 5.896702 18 C 2.548175 6.293265 8.846648 4.137994 5.349902 19 C 8.187032 11.556434 12.415947 8.068116 9.230399 20 C 3.980985 7.588132 9.575692 4.828058 6.080562 21 C 4.689328 8.697727 10.954094 6.185509 7.155728 22 C 6.064296 9.929017 11.771675 7.073170 8.067032 23 C 6.767645 10.196341 11.362417 6.856861 8.059142 24 C 6.303264 9.272428 10.039891 5.661592 7.120789 25 C 4.991702 7.942949 9.077327 4.513241 6.075019 26 C 5.228914 2.378405 3.627572 2.351228 2.970749 27 C 6.416532 3.629161 2.350249 2.639950 3.594946 28 C 7.579098 4.082930 1.345553 4.025701 4.591120 29 C 7.799950 3.621404 2.353037 4.939132 5.058278 30 C 6.860299 2.348642 3.610717 4.791087 4.633626 31 C 5.535183 1.360363 4.068430 3.679348 3.625371 32 H 8.027643 6.866800 6.590293 4.761099 3.123852 33 H 6.682649 3.332462 4.891794 4.268231 2.138237 34 H 4.183234 4.779611 5.740389 0.973152 3.196805 35 H 2.820356 2.261788 6.217785 3.359220 4.116956 36 H 2.445862 7.131456 10.640973 6.088967 6.806599 37 H 4.402224 8.715452 11.481641 6.705606 7.457755 38 H 6.757165 10.800811 12.831075 8.110673 8.957646 39 H 7.134021 9.711240 9.882019 5.823179 7.401746 40 H 4.942781 7.308668 8.046010 3.608097 5.490348 41 H 6.581423 4.517916 2.592054 2.242755 3.719428 42 H 8.833838 4.509525 2.594349 5.982476 6.019538 43 H 7.282943 2.558707 4.510522 5.760232 5.363576 44 H 4.016981 2.321358 6.156298 3.364555 2.076249 45 H 3.479572 3.860698 6.737289 2.708450 2.046309 46 H 4.250818 4.676514 5.555061 2.581115 5.148527 47 H 3.533115 4.406340 6.614071 3.918938 5.946969 48 H 4.638947 3.521814 4.906756 3.300455 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500791 6.471970 0.000000 9 N 9.287442 11.430410 7.635264 0.000000 10 C 1.325866 1.359183 5.794328 10.126605 0.000000 11 C 2.214984 1.321861 5.684517 11.445538 2.082910 12 C 2.435398 3.608381 3.357307 10.037918 3.469951 13 C 3.293404 4.373227 2.989098 10.055258 4.260509 14 C 4.620992 5.865561 2.479043 10.060429 5.714422 15 C 5.717987 6.863270 3.164769 10.365363 6.729155 16 C 4.742995 6.427416 1.306278 8.896195 6.003036 17 C 6.059107 8.041779 2.310798 7.761770 7.381226 18 C 5.297765 7.408715 1.378863 6.863922 6.614427 19 C 8.346316 10.538313 6.483471 1.168857 9.265090 20 C 5.706547 7.945950 2.458222 5.400183 6.955471 21 C 6.720038 8.979136 3.740071 4.834819 7.939385 22 C 7.442730 9.716828 4.881712 3.513940 8.567464 23 C 7.290872 9.534274 5.090805 2.593375 8.319242 24 C 6.365217 8.565674 4.240355 3.516736 7.381745 25 C 5.510093 7.725981 2.856603 4.838513 6.650295 26 C 3.982861 4.265884 4.449429 11.414162 4.569219 27 C 4.322939 4.315852 5.233867 11.635068 4.640576 28 C 5.384221 4.837677 6.584269 12.964231 5.447346 29 C 6.076650 5.291924 7.243087 14.025746 6.123137 30 C 5.840667 5.246642 6.703218 13.853083 6.068576 31 C 4.861711 4.750969 5.367124 12.610982 5.339476 32 H 2.099703 2.148291 6.429241 9.878271 1.081275 33 H 3.243545 2.150560 6.154693 12.367733 3.144755 34 H 3.200785 4.968391 2.012482 8.226156 4.325816 35 H 5.110081 6.102805 3.323027 10.952919 6.138093 36 H 6.919427 8.922586 3.353912 7.713995 8.229636 37 H 7.152239 9.361416 4.088025 5.638625 8.398200 38 H 8.325646 10.587866 5.844798 3.492555 9.429732 39 H 6.555048 8.650380 4.876798 3.498225 7.445121 40 H 4.984012 7.099725 2.496031 5.653806 6.091795 41 H 4.113791 4.395224 4.995852 10.857172 4.446620 42 H 7.012009 5.995021 8.319015 15.038513 6.928541 43 H 6.638348 5.922458 7.453036 14.745606 6.841049 44 H 3.266482 3.984240 4.028494 10.922789 4.127463 45 H 2.517636 4.206494 2.733331 9.158282 3.754988 46 H 5.602235 6.890376 2.980251 9.641649 6.602326 47 H 6.636447 7.866808 3.465775 10.535894 7.709802 48 H 6.040889 6.840113 4.172705 11.329832 6.899057 11 12 13 14 15 11 C 0.000000 12 C 2.530219 0.000000 13 C 3.346190 1.550010 0.000000 14 C 4.760124 2.543233 1.563120 0.000000 15 C 5.831386 3.905112 2.547220 1.528629 0.000000 16 C 5.429673 2.942199 2.519057 1.500019 2.483477 17 C 7.177906 4.721429 4.803284 3.907214 4.694985 18 C 6.680555 4.343794 4.276257 3.667039 4.352133 19 C 10.469111 8.952008 8.963070 8.922300 9.258464 20 C 7.425785 5.331691 5.298838 4.928903 5.475249 21 C 8.501687 6.435426 6.577520 6.150782 6.751522 22 C 9.391498 7.510978 7.645290 7.348735 7.867761 23 C 9.340751 7.662853 7.663783 7.548578 7.934063 24 C 8.372611 6.763655 6.600564 6.594875 6.884674 25 C 7.366880 5.549429 5.333566 5.230658 5.579890 26 C 3.213241 2.507960 1.520126 2.536085 3.005465 27 C 3.598185 3.566025 2.532629 3.632123 3.685525 28 C 4.223072 4.700044 3.805700 4.783161 4.699491 29 C 4.519736 5.059003 4.347587 5.136255 5.149446 30 C 4.213412 4.376953 3.844195 4.428607 4.684934 31 C 3.562385 3.100903 2.556303 3.123631 3.643045 32 H 3.126491 4.455860 5.186748 6.622503 7.578118 33 H 1.082211 2.864456 3.542027 4.814773 5.840434 34 H 4.337464 2.623761 1.926575 2.516490 3.089396 35 H 4.875220 2.758308 2.165665 1.094319 2.151810 36 H 8.083394 5.667355 5.857294 4.943323 5.702419 37 H 8.794608 6.631611 6.887869 6.321062 7.017825 38 H 10.276102 8.402703 8.622890 8.283899 8.839227 39 H 8.575552 7.190833 6.925846 7.069385 7.238273 40 H 6.728553 5.000524 4.576454 4.597895 4.827616 41 H 3.906848 3.806914 2.728367 3.876960 3.829897 42 H 5.341151 6.103945 5.431002 6.189253 6.121118 43 H 4.865610 5.057775 4.692067 5.101673 5.402065 44 H 2.749256 1.092670 2.188540 2.797911 4.217922 45 H 3.320131 1.092485 2.177764 2.755344 4.174291 46 H 6.013128 4.195694 2.770198 2.163822 1.092431 47 H 6.793392 4.708951 3.504998 2.172421 1.092446 48 H 5.791686 4.231768 2.805922 2.170481 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430923 0.000000 18 C 2.227166 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590582 2.532469 1.463798 4.231330 0.000000 21 C 4.723378 3.010453 2.498816 3.715093 1.403853 22 C 5.978045 4.391503 3.769385 2.451193 2.425879 23 C 6.327808 5.207755 4.270558 1.424519 2.806812 24 C 5.537484 4.950922 3.760989 2.452126 2.425584 25 C 4.153494 3.775519 2.485140 3.717391 1.403108 26 C 3.858808 6.225958 5.763774 10.348184 6.787225 27 C 4.889160 7.252027 6.595575 10.632957 7.434049 28 C 6.143294 8.540047 7.947758 11.980625 8.816131 29 C 6.580805 8.971733 8.571429 13.002299 9.588055 30 C 5.859239 8.171126 7.955768 12.780201 9.103541 31 C 4.508860 6.802343 6.592919 11.518917 7.762114 32 H 6.801763 8.011773 7.152732 9.109248 7.290235 33 H 5.681048 7.553615 7.197138 11.359771 8.091226 34 H 2.504835 4.264019 3.254701 7.161366 3.859985 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599729 2.936141 37 H 4.833079 2.703995 2.724826 4.581294 2.162742 38 H 6.868720 5.049432 4.644215 2.671662 3.409789 39 H 6.178794 5.895815 4.631811 2.673834 3.409239 40 H 3.769446 4.054791 2.686132 4.592740 2.151225 41 H 4.922446 7.179340 6.343262 9.898875 6.998046 42 H 7.647152 10.039742 9.650668 14.029614 10.662660 43 H 6.495644 8.711750 8.641519 13.654633 9.862271 44 H 3.311197 5.000329 4.909732 9.819273 6.040779 45 H 2.550486 3.872262 3.483725 8.061203 4.417796 46 H 2.769448 4.829588 4.198928 8.572242 5.086392 47 H 2.706155 4.528851 4.410086 9.421729 5.580225 48 H 3.436934 5.724629 5.407056 10.238785 6.523287 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786997 2.425809 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086243 9.135185 9.084579 7.952254 6.727880 27 C 8.790871 9.711117 9.465001 8.220638 7.118756 28 C 10.172874 11.097169 10.833279 9.571432 8.491089 29 C 10.905131 11.928082 11.792980 10.589127 9.429105 30 C 10.354291 11.473508 11.499153 10.390516 9.145204 31 C 8.991329 10.131050 10.212094 9.151711 7.876534 32 H 8.198430 8.665512 8.301444 7.399634 6.855160 33 H 9.182978 10.160217 10.179516 9.207323 8.121695 34 H 5.220262 6.102977 5.918367 4.760067 3.568223 35 H 6.804285 8.074190 8.403871 7.536912 6.159288 36 H 2.896342 4.224356 5.272855 5.299241 4.308840 37 H 1.085777 2.132171 3.391813 3.872671 3.402615 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143270 1.084551 41 H 8.374198 9.180731 8.801681 7.503175 6.501712 42 H 11.984908 12.998842 12.838197 11.615752 10.476038 43 H 11.063173 12.234118 12.345397 11.285964 10.009272 44 H 7.054443 8.212570 8.499054 7.681139 6.430742 45 H 5.433929 6.517349 6.757872 5.972174 4.769731 46 H 6.425295 7.412881 7.310899 6.169700 4.946543 47 H 6.747961 7.903273 8.084962 7.144554 5.844144 48 H 7.818304 8.921420 8.936410 7.832583 6.554016 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409049 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396147 2.380957 2.722899 2.394908 1.385405 32 H 5.537216 5.464174 6.237276 7.004571 7.062204 33 H 3.051248 3.543252 3.909904 3.882675 3.427750 34 H 3.193137 3.608166 4.994424 5.877580 5.634989 35 H 2.744679 4.028269 4.983599 5.036533 4.080089 36 H 7.272587 8.323489 9.604784 10.001236 9.152332 37 H 8.399255 9.240603 10.604997 11.222117 10.548911 38 H 10.126313 10.747094 12.133852 12.933733 12.432627 39 H 8.167148 8.252742 9.555722 10.668684 10.610668 40 H 5.880042 6.155093 7.511220 8.503381 8.313008 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381542 2.164677 1.084080 44 H 2.756743 4.000314 4.935500 4.990948 4.059596 45 H 3.457068 4.466208 5.687605 6.118061 5.427610 46 H 3.345104 3.699100 4.806620 5.519451 5.288580 47 H 4.009625 4.741222 5.672777 6.003960 5.443985 48 H 2.664967 3.189640 3.957034 4.293469 3.912922 31 32 33 34 35 31 C 0.000000 32 H 6.375457 0.000000 33 H 2.973778 4.159594 0.000000 34 H 4.432873 4.956553 4.914128 0.000000 35 H 2.805889 7.122032 4.717871 3.519252 0.000000 36 H 7.787432 8.815851 8.461045 5.303739 5.182122 37 H 9.167836 8.729693 9.401782 5.771846 6.822215 38 H 11.076210 9.495934 11.042643 7.141211 8.947761 39 H 9.444595 7.359436 9.447175 5.013046 8.073641 40 H 7.098974 6.349354 7.460019 2.717305 5.609433 41 H 3.369716 5.122852 4.128426 3.169001 4.516672 42 H 3.389269 7.759915 4.642404 6.931227 6.044499 43 H 2.136034 7.854327 3.939135 6.555806 4.551333 44 H 2.821330 5.163239 2.714159 3.610489 2.564776 45 H 4.109985 4.602636 3.809667 2.499517 3.088349 46 H 4.285964 7.341187 6.183529 2.652685 3.059901 47 H 4.445718 8.558992 6.763255 3.918257 2.516463 48 H 3.106282 7.785679 5.646377 3.738569 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229980 0.000000 38 H 4.671657 2.457845 0.000000 39 H 6.322453 4.957510 4.302430 0.000000 40 H 4.794200 4.299041 4.957659 2.474300 0.000000 41 H 8.255264 8.934937 10.239097 7.430292 5.488414 42 H 11.064650 12.305168 14.008927 11.656873 9.532538 43 H 9.639745 11.172569 13.160216 11.560792 9.223181 44 H 5.871928 7.101164 9.046196 8.177849 5.946900 45 H 4.768134 5.600780 7.373716 6.505215 4.387929 46 H 5.851101 6.848698 8.429564 6.410270 4.094350 47 H 5.432420 6.912612 8.817636 7.581244 5.221631 48 H 6.728995 8.089105 9.905000 8.107846 5.730537 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483245 5.988723 4.535318 0.000000 45 H 4.534604 7.173663 6.082570 1.773229 0.000000 46 H 3.530205 6.484325 6.125644 4.746563 4.370150 47 H 4.906261 6.926889 6.029327 4.904018 4.842034 48 H 3.533056 5.199056 4.622405 4.430387 4.739741 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372072 0.0717520 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 3123.6662832906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000024 -0.000003 0.000003 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3456 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1355 728. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000002379 -0.000000383 2 9 -0.000001068 -0.000000541 0.000000316 3 9 0.000000098 0.000002699 0.000000192 4 8 0.000000140 0.000000816 -0.000000383 5 7 -0.000001082 0.000000493 -0.000000052 6 7 -0.000001070 0.000000618 0.000000607 7 7 -0.000001580 0.000000777 0.000000727 8 7 0.000000146 -0.000000642 -0.000000461 9 7 0.000001739 0.000000009 -0.000001271 10 6 -0.000002207 0.000002323 0.000001912 11 6 -0.000002597 0.000001404 0.000002177 12 6 -0.000001483 -0.000000550 0.000000632 13 6 -0.000000196 0.000000904 -0.000000080 14 6 0.000000143 -0.000000968 0.000000084 15 6 0.000001152 -0.000000125 -0.000000220 16 6 0.000000723 -0.000001250 -0.000000368 17 6 0.000000454 -0.000002057 -0.000000423 18 6 0.000000627 -0.000001432 -0.000000642 19 6 0.000002294 -0.000000523 -0.000000561 20 6 0.000001125 -0.000001177 -0.000000587 21 6 0.000001031 -0.000001580 -0.000000912 22 6 0.000001551 -0.000001509 -0.000001054 23 6 0.000001184 -0.000000460 -0.000000977 24 6 0.000001316 0.000000047 -0.000000600 25 6 0.000000951 -0.000000230 -0.000000631 26 6 -0.000000386 0.000000504 0.000000538 27 6 -0.000000082 0.000001399 0.000000365 28 6 -0.000000951 0.000002020 0.000000884 29 6 -0.000000621 0.000001546 0.000000383 30 6 -0.000001005 0.000000625 0.000000725 31 6 -0.000001018 0.000000468 0.000000689 32 1 -0.000001801 0.000002011 0.000001178 33 1 -0.000002106 0.000000822 0.000001015 34 1 0.000000313 0.000000361 -0.000000100 35 1 -0.000000199 -0.000000965 -0.000000033 36 1 0.000000526 -0.000002727 -0.000000533 37 1 0.000000624 -0.000002219 -0.000000659 38 1 0.000001275 -0.000001863 -0.000000862 39 1 0.000001650 0.000000642 -0.000000764 40 1 0.000001181 0.000000239 -0.000000694 41 1 0.000000085 0.000001800 0.000000204 42 1 -0.000000991 0.000001912 0.000000787 43 1 -0.000001403 0.000000394 0.000000757 44 1 -0.000001270 -0.000000308 0.000000517 45 1 -0.000000672 -0.000000461 0.000000504 46 1 0.000001174 0.000000123 -0.000000729 47 1 0.000001160 -0.000001001 -0.000000790 48 1 0.000000836 0.000000014 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002727 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000136 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= 1.36D-11 DEPred=-4.74D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 6.84D-05 DXMaxT set to 1.95D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00260 0.00327 0.00378 0.00751 Eigenvalues --- 0.00958 0.01033 0.01185 0.01264 0.01626 Eigenvalues --- 0.01639 0.01805 0.01882 0.02040 0.02046 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02181 0.02188 0.02209 0.02214 0.02215 Eigenvalues --- 0.02231 0.02237 0.02256 0.02258 0.02271 Eigenvalues --- 0.02335 0.02443 0.02477 0.03314 0.03558 Eigenvalues --- 0.04481 0.04660 0.04923 0.05033 0.05495 Eigenvalues --- 0.05598 0.05663 0.05941 0.06641 0.06756 Eigenvalues --- 0.07562 0.08392 0.08831 0.09612 0.12729 Eigenvalues --- 0.15096 0.15666 0.15884 0.15971 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16019 Eigenvalues --- 0.16027 0.16063 0.16151 0.16445 0.16860 Eigenvalues --- 0.19181 0.19659 0.20567 0.22036 0.22297 Eigenvalues --- 0.22724 0.23014 0.23349 0.23413 0.24211 Eigenvalues --- 0.24494 0.24726 0.24806 0.24963 0.25000 Eigenvalues --- 0.25079 0.25281 0.25958 0.26082 0.26329 Eigenvalues --- 0.28688 0.29495 0.29904 0.30028 0.31353 Eigenvalues --- 0.33569 0.33891 0.34241 0.34499 0.34533 Eigenvalues --- 0.34587 0.34854 0.34959 0.35313 0.35371 Eigenvalues --- 0.35401 0.35466 0.35492 0.35507 0.35579 Eigenvalues --- 0.35753 0.36008 0.36395 0.37049 0.38241 Eigenvalues --- 0.39483 0.39952 0.41582 0.42191 0.42301 Eigenvalues --- 0.42985 0.43583 0.45159 0.45201 0.46518 Eigenvalues --- 0.46670 0.46875 0.47024 0.47235 0.47548 Eigenvalues --- 0.47933 0.49270 0.49538 0.49992 0.51302 Eigenvalues --- 0.52323 0.53402 0.53667 0.55256 0.58739 Eigenvalues --- 0.63602 0.68541 1.23044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.47984673D-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= 1.52228821D-03 Quartic linear search produced a step of -0.72039. Iteration 1 RMS(Cart)= 0.00007259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 0.00000 2.66007 R6 1.83899 0.00000 -0.00000 0.00000 -0.00000 1.83899 R7 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R8 2.55201 -0.00000 -0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 -0.00000 0.00000 0.00000 2.73149 R10 2.50552 -0.00000 -0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 -0.00000 -0.00000 0.00000 -0.00000 2.56848 R12 2.49796 0.00000 -0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 -0.00000 -0.00000 0.00000 0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 -0.00000 0.00000 -0.00000 2.20882 R16 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92910 -0.00000 -0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 -0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 -0.00000 0.00000 0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R31 2.76618 -0.00000 -0.00000 0.00000 -0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61436 0.00000 -0.00000 0.00000 0.00000 2.61436 R36 2.05182 0.00000 0.00000 -0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 0.00000 0.00000 -0.00000 0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 0.00000 -0.00000 0.00000 0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 -0.00000 0.00000 -0.00000 2.63761 R44 2.63834 0.00000 0.00000 -0.00000 0.00000 2.63834 R45 2.62060 -0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 0.00000 -0.00000 0.00000 -0.00000 2.04575 R47 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R48 2.62830 0.00000 0.00000 -0.00000 0.00000 2.62830 R49 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R50 2.61804 0.00000 -0.00000 0.00000 -0.00000 2.61804 R51 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86070 0.00000 -0.00000 0.00000 0.00000 1.86071 A3 1.91418 0.00000 -0.00000 0.00000 0.00000 1.91418 A4 2.10351 -0.00000 0.00000 0.00000 0.00000 2.10351 A5 2.26208 0.00000 -0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 -0.00000 -0.00000 1.77930 A8 1.95572 0.00000 -0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 -0.00000 -0.00000 0.00000 0.00000 2.02345 A10 2.11386 0.00000 0.00000 -0.00000 0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 2.20984 -0.00000 -0.00000 0.00000 -0.00000 2.20983 A15 1.95779 -0.00000 0.00000 -0.00000 0.00000 1.95780 A16 1.90213 -0.00000 -0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 -0.00000 0.00000 -0.00000 0.00000 1.86127 A18 1.93079 0.00000 -0.00000 0.00000 -0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 0.00000 -0.00000 0.00000 0.00000 1.89339 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A23 1.86378 -0.00000 -0.00000 0.00000 -0.00000 1.86378 A24 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A25 1.91192 -0.00000 0.00000 0.00000 0.00000 1.91193 A26 1.93158 0.00000 -0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 0.00000 0.00000 -0.00001 -0.00000 1.93086 A29 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A30 1.92274 -0.00000 -0.00000 0.00000 0.00000 1.92274 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88547 -0.00000 0.00000 0.00000 0.00000 1.88547 A33 1.92296 0.00000 -0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 -0.00000 0.00000 -0.00000 0.00000 1.93147 A36 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A37 1.88988 -0.00000 -0.00000 0.00000 -0.00000 1.88987 A38 1.88867 -0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 0.00000 0.00000 1.98624 A40 2.13338 -0.00000 0.00000 0.00000 0.00001 2.13339 A41 2.16354 0.00000 -0.00000 -0.00000 -0.00001 2.16353 A42 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A43 2.10351 0.00000 0.00000 -0.00000 -0.00000 2.10351 A44 2.24701 0.00000 -0.00000 0.00000 0.00000 2.24701 A45 1.99112 0.00000 0.00000 -0.00000 0.00000 1.99112 A46 2.08883 -0.00000 -0.00000 0.00000 -0.00000 2.08883 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.11577 0.00000 -0.00000 0.00000 0.00000 2.11577 A49 2.09739 -0.00000 -0.00000 -0.00000 -0.00000 2.09739 A50 2.07002 0.00000 0.00000 -0.00000 -0.00000 2.07002 A51 2.11171 -0.00000 -0.00000 0.00000 -0.00000 2.11171 A52 2.09571 -0.00000 0.00000 -0.00000 0.00000 2.09571 A53 2.07572 0.00000 -0.00000 0.00000 -0.00000 2.07572 A54 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A55 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A57 2.09648 0.00000 0.00000 -0.00000 0.00000 2.09648 A58 2.09950 0.00000 -0.00000 0.00000 0.00000 2.09950 A59 2.08721 -0.00000 -0.00000 -0.00000 -0.00000 2.08721 A60 2.09411 0.00000 0.00000 -0.00000 0.00000 2.09411 A61 2.08865 -0.00000 -0.00000 -0.00000 -0.00000 2.08865 A62 2.10043 -0.00000 -0.00000 0.00000 0.00000 2.10043 A63 2.11026 -0.00000 -0.00000 0.00000 -0.00000 2.11026 A64 2.07969 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A66 2.10355 -0.00000 -0.00000 0.00000 -0.00000 2.10355 A67 2.13636 0.00000 0.00000 -0.00000 0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 -0.00000 -0.00000 -0.00000 2.09340 A70 2.08809 -0.00000 -0.00000 0.00000 0.00000 2.08809 A71 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A72 2.07106 -0.00000 -0.00000 -0.00000 -0.00000 2.07106 A73 2.07489 -0.00000 -0.00000 -0.00000 -0.00000 2.07489 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 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D119 -3.13952 0.00000 -0.00000 0.00000 -0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12637 0.00000 0.00000 -0.00000 0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 0.00000 -0.00000 -0.00000 -0.00000 -0.01296 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 0.000320 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-5.226789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936747 8.035126 6.704551 2 9 0 -2.023439 10.801033 2.880052 3 9 0 2.345310 9.520284 -0.076632 4 8 0 1.115351 8.395919 4.412833 5 7 0 1.136658 11.175647 5.043755 6 7 0 2.199136 10.906249 5.847022 7 7 0 2.700947 12.568933 4.375534 8 7 0 -0.473036 7.343631 6.499086 9 7 0 3.681862 4.163646 12.059819 10 6 0 3.099392 11.771846 5.401825 11 6 0 1.460824 12.157544 4.175105 12 6 0 -0.068518 10.382267 5.129832 13 6 0 -0.037835 9.165720 4.169833 14 6 0 -1.324438 8.302664 4.377530 15 6 0 -1.316190 7.079933 3.460163 16 6 0 -1.447678 7.873831 5.809650 17 6 0 -2.167924 7.342458 8.069799 18 6 0 -0.856830 7.038239 7.787768 19 6 0 2.910373 4.656161 11.332866 20 6 0 0.107941 6.432722 8.707153 21 6 0 -0.194385 6.255845 10.066607 22 6 0 0.717574 5.674601 10.929424 23 6 0 1.968161 5.255067 10.448104 24 6 0 2.283157 5.431036 9.092533 25 6 0 1.361695 6.012734 8.237659 26 6 0 0.054796 9.653786 2.733173 27 6 0 1.168088 9.345043 1.949969 28 6 0 1.260269 9.832893 0.655128 29 6 0 0.277575 10.631087 0.088812 30 6 0 -0.837506 10.946249 0.858025 31 6 0 -0.927411 10.457404 2.151197 32 1 0 4.083858 11.831761 5.844986 33 1 0 0.766557 12.536337 3.436396 34 1 0 0.999896 7.991250 5.290294 35 1 0 -2.190008 8.926840 4.135192 36 1 0 -2.716591 7.184144 8.987007 37 1 0 -1.151453 6.586341 10.458661 38 1 0 0.474936 5.544582 11.978725 39 1 0 3.249317 5.108140 8.719397 40 1 0 1.603830 6.143044 7.188545 41 1 0 1.959744 8.732689 2.362584 42 1 0 0.387122 10.994872 -0.926185 43 1 0 -1.636683 11.567273 0.469601 44 1 0 -0.929779 11.019765 4.915927 45 1 0 -0.142066 10.036061 6.163397 46 1 0 -0.427791 6.472975 3.649253 47 1 0 -2.201524 6.462157 3.627419 48 1 0 -1.305897 7.385182 2.410587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807408 0.000000 3 F 8.722973 5.428469 0.000000 4 O 4.669222 4.240991 4.788768 0.000000 5 N 5.404973 3.848137 5.515382 2.850510 0.000000 6 N 5.946091 5.161795 6.085388 3.087595 1.358924 7 N 7.600218 5.261346 5.407636 4.464253 2.198810 8 N 2.567149 5.239732 7.478032 2.825373 4.403799 9 N 9.352712 12.683592 13.333168 9.109089 10.240672 10 C 7.217697 5.791824 5.970902 4.038738 2.082305 11 C 6.536900 3.956940 5.080819 3.784930 1.350467 12 C 4.026854 3.009750 5.803176 2.420994 1.445444 13 C 4.013319 2.877570 4.882372 1.407651 2.486560 14 C 2.843614 2.995478 5.898238 2.441826 3.841208 15 C 3.750287 3.831882 5.645424 2.924345 5.029821 16 C 1.744760 4.181215 7.193461 2.965264 4.262320 17 C 1.713120 6.238277 9.564338 5.026239 5.896655 18 C 2.548174 6.293272 8.846640 4.137992 5.349929 19 C 8.187033 11.556471 12.415942 8.068131 9.230529 20 C 3.980985 7.588151 9.575685 4.828064 6.080632 21 C 4.689329 8.697745 10.954083 6.185506 7.155779 22 C 6.064297 9.929042 11.771664 7.073172 8.067109 23 C 6.767646 10.196373 11.362411 6.856874 8.059259 24 C 6.303264 9.272463 10.039890 5.661615 7.120928 25 C 4.991701 7.942978 9.077326 4.513263 6.075140 26 C 5.228885 2.378405 3.627572 2.351227 2.970737 27 C 6.416510 3.629161 2.350249 2.639947 3.594943 28 C 7.579078 4.082930 1.345553 4.025698 4.591113 29 C 7.799928 3.621404 2.353037 4.939130 5.058263 30 C 6.860271 2.348642 3.610717 4.791085 4.633604 31 C 5.535151 1.360363 4.068430 3.679348 3.625348 32 H 8.027589 6.866755 6.590224 4.761104 3.123852 33 H 6.682530 3.332398 4.891871 4.268273 2.138237 34 H 4.183205 4.779614 5.740382 0.973152 3.196853 35 H 2.820350 2.261797 6.217777 3.359221 4.116956 36 H 2.445862 7.131427 10.640956 6.088944 6.806530 37 H 4.402225 8.715464 11.481628 6.705595 7.457773 38 H 6.757166 10.800834 12.831062 8.110670 8.957710 39 H 7.134020 9.711280 9.882023 5.823212 7.401913 40 H 4.942779 7.308698 8.046014 3.608134 5.490489 41 H 6.581404 4.517916 2.592054 2.242751 3.719435 42 H 8.833817 4.509525 2.594349 5.982473 6.019524 43 H 7.282914 2.558706 4.510522 5.760231 5.363551 44 H 4.016860 2.321363 6.156322 3.364555 2.076246 45 H 3.479487 3.860713 6.737287 2.708438 2.046310 46 H 4.250884 4.676521 5.555034 2.581096 5.148520 47 H 3.533203 4.406372 6.614063 3.918925 5.946970 48 H 4.638990 3.521833 4.906753 3.300458 5.221808 6 7 8 9 10 6 N 0.000000 7 N 2.276315 0.000000 8 N 4.500882 6.472049 0.000000 9 N 9.287627 11.430629 7.635262 0.000000 10 C 1.325866 1.359183 5.794421 10.126838 0.000000 11 C 2.214984 1.321861 5.684581 11.445704 2.082910 12 C 2.435400 3.608380 3.357351 10.037994 3.469951 13 C 3.293394 4.373225 2.989118 10.055285 4.260504 14 C 4.620999 5.865559 2.479038 10.060421 5.714427 15 C 5.717981 6.863265 3.164727 10.365295 6.729150 16 C 4.743017 6.427422 1.306278 8.896194 6.003057 17 C 6.059089 8.041738 2.310798 7.761771 7.381205 18 C 5.297822 7.408757 1.378863 6.863923 6.614488 19 C 8.346492 10.538514 6.483469 1.168857 9.265308 20 C 5.706653 7.946048 2.458221 5.400183 6.955589 21 C 6.720127 8.979217 3.740072 4.834820 7.939486 22 C 7.442848 9.716947 4.881712 3.513940 8.567602 23 C 7.291033 9.534449 5.090804 2.593375 8.319436 24 C 6.365403 8.565874 4.240352 3.516737 7.381967 25 C 5.510258 7.726147 2.856599 4.838513 6.650482 26 C 3.982827 4.265858 4.449441 11.414183 4.569184 27 C 4.322898 4.315842 5.233871 11.635076 4.640541 28 C 5.384174 4.837654 6.584270 12.964237 5.447297 29 C 6.076601 5.291877 7.243092 14.025760 6.123078 30 C 5.840624 5.246582 6.703228 13.853107 6.068517 31 C 4.861675 4.750917 5.367139 12.611010 5.339428 32 H 2.099703 2.148291 6.429342 9.878549 1.081275 33 H 3.243546 2.150560 6.154743 12.367877 3.144754 34 H 3.200835 4.968455 2.012490 8.226175 4.325879 35 H 5.110089 6.102790 3.323031 10.952925 6.138092 36 H 6.919389 8.922519 3.353912 7.713999 8.229592 37 H 7.152291 9.361454 4.088028 5.638625 8.398258 38 H 8.325751 10.587972 5.844799 3.492554 9.429857 39 H 6.555264 8.650623 4.876794 3.498225 7.445383 40 H 4.984195 7.099912 2.496024 5.653807 6.092002 41 H 4.113755 4.395238 4.995852 10.857173 4.446601 42 H 7.011959 5.994971 8.319019 15.038525 6.928478 43 H 6.638307 5.922388 7.453048 14.745636 6.840986 44 H 3.266486 3.984234 4.028519 10.922856 4.127462 45 H 2.517647 4.206496 2.733388 9.158355 3.754995 46 H 5.602219 6.890369 2.980207 9.641570 6.602315 47 H 6.636444 7.866804 3.465709 10.535784 7.709800 48 H 6.040882 6.840109 4.172674 11.329771 6.899051 11 12 13 14 15 11 C 0.000000 12 C 2.530217 0.000000 13 C 3.346195 1.550009 0.000000 14 C 4.760122 2.543235 1.563122 0.000000 15 C 5.831388 3.905111 2.547220 1.528628 0.000000 16 C 5.429671 2.942191 2.519054 1.500018 2.483476 17 C 7.177849 4.721372 4.803260 3.907214 4.695010 18 C 6.680579 4.343798 4.276258 3.667036 4.352116 19 C 10.469264 8.952078 8.963096 8.922293 9.258399 20 C 7.425857 5.331723 5.298849 4.928898 5.475212 21 C 8.501740 6.435445 6.577525 6.150780 6.751495 22 C 9.391582 7.511014 7.645301 7.348732 7.867721 23 C 9.340883 7.662914 7.663805 7.548571 7.934004 24 C 8.372768 6.763731 6.600594 6.594865 6.884602 25 C 7.367012 5.549497 5.333592 5.230649 5.579825 26 C 3.213236 2.507961 1.520126 2.536085 3.005468 27 C 3.598206 3.566029 2.532628 3.632120 3.685518 28 C 4.223087 4.700050 3.805699 4.783156 4.699483 29 C 4.519727 5.059009 4.347587 5.136253 5.149445 30 C 4.213380 4.376958 3.844194 4.428607 4.684940 31 C 3.562351 3.100905 2.556303 3.123634 3.643055 32 H 3.126491 4.455862 5.186740 6.622509 7.578111 33 H 1.082211 2.864454 3.542039 4.814767 5.840441 34 H 4.337524 2.623780 1.926577 2.516475 3.089358 35 H 4.875205 2.758315 2.165667 1.094319 2.151810 36 H 8.083310 5.667281 5.857264 4.943324 5.702455 37 H 8.794622 6.631608 6.887866 6.321063 7.017816 38 H 10.276173 8.402730 8.622898 8.283896 8.839193 39 H 8.575745 7.190927 6.925883 7.069373 7.238188 40 H 6.728706 5.000606 4.576490 4.597883 4.827537 41 H 3.906890 3.806917 2.728366 3.876954 3.829885 42 H 5.341142 6.103952 5.431002 6.189249 6.121116 43 H 4.865566 5.057780 4.692067 5.101674 5.402073 44 H 2.749244 1.092671 2.188539 2.797903 4.217919 45 H 3.320128 1.092485 2.177764 2.755357 4.174295 46 H 6.013129 4.195683 2.770188 2.163822 1.092430 47 H 6.793393 4.708952 3.504998 2.172421 1.092446 48 H 5.791693 4.231776 2.805930 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430923 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736402 6.607033 5.695071 0.000000 20 C 3.590581 2.532470 1.463798 4.231330 0.000000 21 C 4.723379 3.010453 2.498817 3.715094 1.403853 22 C 5.978045 4.391503 3.769385 2.451193 2.425879 23 C 6.327807 5.207757 4.270558 1.424519 2.806812 24 C 5.537481 4.950923 3.760988 2.452126 2.425583 25 C 4.153491 3.775520 2.485139 3.717392 1.403108 26 C 3.858806 6.225938 5.763773 10.348203 6.787232 27 C 4.889155 7.252010 6.595569 10.632964 7.434048 28 C 6.143289 8.540031 7.947751 11.980630 8.816129 29 C 6.580801 8.971717 8.571426 13.002311 9.588057 30 C 5.859237 8.171109 7.955769 12.780223 9.103550 31 C 4.508859 6.802324 6.592921 11.518943 7.762125 32 H 6.801790 8.011768 7.152807 9.109507 7.290373 33 H 5.681033 7.553542 7.197146 11.359901 8.091278 34 H 2.504823 4.263996 3.254695 7.161383 3.859989 35 H 2.112744 4.241684 4.322671 9.800974 5.692453 36 H 3.490187 1.080448 2.217695 6.599733 2.936143 37 H 4.833082 2.703994 2.724827 4.581294 2.162742 38 H 6.868722 5.049432 4.644215 2.671662 3.409789 39 H 6.178790 5.895817 4.631810 2.673834 3.409239 40 H 3.769440 4.054792 2.686130 4.592741 2.151225 41 H 4.922441 7.179324 6.343253 9.898875 6.998041 42 H 7.647147 10.039727 9.650665 14.029624 10.662662 43 H 6.495642 8.711734 8.641521 13.654659 9.862282 44 H 3.311172 5.000250 4.909718 9.819334 6.040796 45 H 2.550490 3.872205 3.483734 8.061272 4.417833 46 H 2.769455 4.829627 4.198917 8.572168 5.086353 47 H 2.706148 4.528885 4.410054 9.421625 5.580161 48 H 3.436933 5.724649 5.407042 10.238728 6.523256 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086245 9.135192 9.084595 7.952275 6.727898 27 C 8.790865 9.711114 9.465005 8.220648 7.118765 28 C 10.172868 11.097166 10.833281 9.571439 8.491094 29 C 10.905131 11.928085 11.792989 10.589139 9.429114 30 C 10.354298 11.473519 11.499171 10.390536 9.145220 31 C 8.991338 10.131064 10.212116 9.151736 7.876555 32 H 8.198555 8.665680 8.301673 7.399890 6.855372 33 H 9.183012 10.160281 10.179627 9.207457 8.121805 34 H 5.220259 6.102980 5.918381 4.760092 3.568246 35 H 6.804293 8.074199 8.403876 7.536914 6.159288 36 H 2.896342 4.224358 5.272859 5.299245 4.308844 37 H 1.085777 2.132171 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374187 9.180721 8.801679 7.503180 6.501716 42 H 11.984908 12.998844 12.838204 11.615762 10.476045 43 H 11.063184 12.234134 12.345419 11.285987 10.009291 44 H 7.054448 8.212594 8.499104 7.681203 6.430793 45 H 5.433951 6.517387 6.757934 5.972252 4.769803 46 H 6.425268 7.412838 7.310832 6.169617 4.946469 47 H 6.747912 7.903206 8.084867 7.144441 5.844041 48 H 7.818281 8.921385 8.936359 7.832522 6.553963 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537174 5.464124 6.237208 7.004495 7.062134 33 H 3.051266 3.543311 3.909963 3.882705 3.427739 34 H 3.193135 3.608160 4.994418 5.877576 5.634987 35 H 2.744678 4.028263 4.983592 5.036528 4.080086 36 H 7.272562 8.323468 9.604764 10.001215 9.152308 37 H 8.399251 9.240592 10.604987 11.222114 10.548913 38 H 10.126318 10.747089 12.133846 12.933735 12.432638 39 H 8.167175 8.252759 9.555734 10.668701 10.610693 40 H 5.880065 6.155108 7.511229 8.503393 8.313025 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756756 4.000331 4.935523 4.990973 4.059617 45 H 3.457069 4.466205 5.687605 6.118066 5.427620 46 H 3.345094 3.699077 4.806598 5.519436 5.288573 47 H 4.009632 4.741218 5.672775 6.003969 5.444003 48 H 2.664979 3.189643 3.957036 4.293474 3.912932 31 32 33 34 35 31 C 0.000000 32 H 6.375403 0.000000 33 H 2.973757 4.159594 0.000000 34 H 4.432873 4.956615 4.914184 0.000000 35 H 2.805890 7.122034 4.717846 3.519244 0.000000 36 H 7.787406 8.815823 8.460944 5.303713 5.182121 37 H 9.167839 8.729772 9.401778 5.771835 6.822227 38 H 11.076223 9.496088 11.042694 7.141210 8.947771 39 H 9.444625 7.359740 9.447345 5.013080 8.073640 40 H 7.098997 6.349582 7.460151 2.717344 5.609429 41 H 3.369717 5.122815 4.128500 3.168994 4.516666 42 H 3.389270 7.759832 4.642434 6.931222 6.044493 43 H 2.136034 7.854255 3.939101 6.555805 4.551332 44 H 2.821345 5.163240 2.714141 3.610498 2.564773 45 H 4.109994 4.602646 3.809661 2.499528 3.088375 46 H 4.285961 7.341173 6.183538 2.652634 3.059901 47 H 4.445738 8.558988 6.763258 3.918210 2.516471 48 H 3.106298 7.785668 5.646393 3.738544 2.476414 36 37 38 39 40 36 H 0.000000 37 H 2.229975 0.000000 38 H 4.671658 2.457844 0.000000 39 H 6.322458 4.957509 4.302429 0.000000 40 H 4.794204 4.299041 4.957659 2.474300 0.000000 41 H 8.255245 8.934921 10.239084 7.430304 5.488427 42 H 11.064630 12.305164 14.008928 11.656887 9.532547 43 H 9.639721 11.172576 13.160231 11.560819 9.223199 44 H 5.871828 7.101146 9.046213 8.177930 5.946963 45 H 4.768058 5.600779 7.373745 6.505307 4.388014 46 H 5.851152 6.848691 8.429528 6.410169 4.094256 47 H 5.432471 6.912592 8.817579 7.581113 5.221511 48 H 6.729025 8.089097 9.904971 8.107773 5.730471 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483260 5.988750 4.535339 0.000000 45 H 4.534596 7.173669 6.082583 1.773230 0.000000 46 H 3.530176 6.484309 6.125641 4.746551 4.370142 47 H 4.906248 6.926897 6.029351 4.904016 4.842039 48 H 3.533056 5.199060 4.622417 4.430394 4.739752 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771294 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372084 0.0717511 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6657251564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000067 0.000025 -0.000019 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000091 0.000028 -0.000021 Rot= 1.000000 -0.000001 -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 4.66D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2412 2187. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1355 728. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000002212 -0.000000412 2 9 -0.000001017 -0.000000576 0.000000512 3 9 -0.000000099 0.000002723 0.000000349 4 8 0.000000084 0.000000678 0.000000005 5 7 -0.000001002 0.000000177 0.000000066 6 7 -0.000001605 0.000001334 0.000001321 7 7 -0.000002309 0.000002063 0.000001829 8 7 0.000000512 -0.000000456 -0.000000336 9 7 0.000001963 -0.000000041 -0.000001095 10 6 -0.000001569 0.000001173 0.000000748 11 6 -0.000001927 0.000000976 0.000001236 12 6 -0.000001521 -0.000000096 0.000000758 13 6 -0.000000122 0.000000297 -0.000000161 14 6 -0.000000039 -0.000000859 -0.000000048 15 6 0.000000938 -0.000000234 -0.000000609 16 6 0.000000755 -0.000001077 -0.000000248 17 6 0.000000403 -0.000002333 -0.000000588 18 6 0.000000707 -0.000001247 -0.000000529 19 6 0.000001967 -0.000000464 -0.000000806 20 6 0.000001021 -0.000001124 -0.000000607 21 6 0.000000999 -0.000001507 -0.000000769 22 6 0.000001249 -0.000001442 -0.000000813 23 6 0.000001361 -0.000000470 -0.000000952 24 6 0.000001522 0.000000009 -0.000000815 25 6 0.000001039 -0.000000327 -0.000000682 26 6 -0.000000699 0.000000548 0.000000283 27 6 -0.000000173 0.000001607 0.000000332 28 6 -0.000000501 0.000001963 0.000000671 29 6 -0.000000861 0.000001520 0.000000540 30 6 -0.000001011 0.000000695 0.000000606 31 6 -0.000000874 0.000000240 0.000000662 32 1 -0.000001840 0.000001976 0.000001181 33 1 -0.000002091 0.000000705 0.000001114 34 1 0.000000467 0.000000446 -0.000000005 35 1 -0.000000126 -0.000000910 0.000000021 36 1 0.000000505 -0.000002788 -0.000000620 37 1 0.000000741 -0.000002280 -0.000000670 38 1 0.000001254 -0.000001853 -0.000000857 39 1 0.000001681 0.000000636 -0.000000799 40 1 0.000001202 0.000000220 -0.000000647 41 1 0.000000080 0.000001781 0.000000116 42 1 -0.000000963 0.000001941 0.000000743 43 1 -0.000001365 0.000000405 0.000000773 44 1 -0.000001329 -0.000000438 0.000000662 45 1 -0.000000765 -0.000000579 0.000000418 46 1 0.000001187 0.000000057 -0.000000575 47 1 0.000001201 -0.000000862 -0.000000890 48 1 0.000000834 0.000000005 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002788 RMS 0.000001075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000076 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= 3.82D-11 DEPred=-5.23D-11 R=-7.31D-01 Trust test=-7.31D-01 RLast= 2.56D-04 DXMaxT set to 9.74D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00262 0.00312 0.00386 0.00761 Eigenvalues --- 0.00957 0.01063 0.01186 0.01266 0.01629 Eigenvalues --- 0.01640 0.01805 0.01881 0.02041 0.02046 Eigenvalues --- 0.02122 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02181 0.02200 0.02209 0.02215 0.02227 Eigenvalues --- 0.02233 0.02237 0.02256 0.02259 0.02276 Eigenvalues --- 0.02339 0.02440 0.02477 0.03337 0.03696 Eigenvalues --- 0.04495 0.04667 0.04927 0.05033 0.05469 Eigenvalues --- 0.05579 0.05650 0.05942 0.06620 0.06762 Eigenvalues --- 0.07544 0.08391 0.08856 0.09603 0.12740 Eigenvalues --- 0.15003 0.15646 0.15872 0.15969 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16019 Eigenvalues --- 0.16029 0.16041 0.16160 0.16437 0.16848 Eigenvalues --- 0.19202 0.19549 0.20532 0.22038 0.22301 Eigenvalues --- 0.22728 0.22995 0.23351 0.23418 0.24164 Eigenvalues --- 0.24530 0.24708 0.24874 0.24945 0.24995 Eigenvalues --- 0.25076 0.25282 0.26013 0.26096 0.26597 Eigenvalues --- 0.28487 0.29471 0.29877 0.30001 0.31340 Eigenvalues --- 0.33531 0.33983 0.34239 0.34499 0.34537 Eigenvalues --- 0.34596 0.34817 0.34954 0.35306 0.35373 Eigenvalues --- 0.35397 0.35465 0.35489 0.35510 0.35583 Eigenvalues --- 0.35726 0.36012 0.36420 0.37102 0.38185 Eigenvalues --- 0.39310 0.39816 0.41576 0.42156 0.42281 Eigenvalues --- 0.43031 0.43603 0.45193 0.45212 0.46485 Eigenvalues --- 0.46564 0.46759 0.46943 0.47169 0.47486 Eigenvalues --- 0.47929 0.49300 0.49552 0.49873 0.51269 Eigenvalues --- 0.52264 0.53331 0.53578 0.55234 0.58642 Eigenvalues --- 0.63725 0.68354 1.22911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.50051451D-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= 1.44439762D-03 Quartic linear search produced a step of -0.70105. Iteration 1 RMS(Cart)= 0.00006088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 -0.00000 0.00000 3.29712 R2 3.23733 -0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 -0.00000 0.00000 -0.00000 2.54273 R5 2.66007 0.00000 -0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 -0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 -0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 -0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 -0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 0.00000 2.20882 R16 2.04331 0.00000 -0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 0.00000 -0.00000 0.00000 0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 0.00000 2.92909 R19 2.06485 0.00000 -0.00000 0.00000 -0.00000 2.06485 R20 2.06450 0.00000 -0.00000 0.00000 -0.00000 2.06450 R21 2.95387 0.00000 -0.00000 0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 0.00000 2.06439 R27 2.06442 0.00000 -0.00000 0.00000 0.00000 2.06442 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 -0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 -0.00000 0.00000 -0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 0.00000 -0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61436 0.00000 -0.00000 0.00000 0.00000 2.61437 R36 2.05182 0.00000 -0.00000 0.00000 0.00000 2.05182 R37 2.65346 0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 0.00000 -0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 0.00000 -0.00000 0.00000 0.00000 2.61731 R41 2.05012 -0.00000 -0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 -0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 -0.00000 -0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 0.00000 2.04803 R50 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 A1 1.55916 -0.00000 -0.00000 0.00000 -0.00000 1.55916 A2 1.86071 0.00000 -0.00000 0.00000 -0.00000 1.86071 A3 1.91418 -0.00000 -0.00000 0.00000 0.00000 1.91418 A4 2.10351 -0.00000 -0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 -0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 -0.00000 -0.00000 0.00000 0.00000 2.02345 A10 2.11386 0.00000 -0.00000 0.00000 0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 2.20984 A15 1.95780 0.00000 -0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 -0.00000 0.00000 -0.00000 0.00000 1.90213 A17 1.86127 -0.00000 -0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A20 1.89339 0.00000 -0.00000 0.00000 0.00000 1.89339 A21 1.91614 -0.00000 0.00000 -0.00000 0.00000 1.91614 A22 1.92775 0.00000 0.00000 -0.00000 0.00000 1.92775 A23 1.86378 0.00000 0.00000 -0.00000 -0.00000 1.86378 A24 1.91215 -0.00000 -0.00000 0.00000 -0.00000 1.91215 A25 1.91193 0.00000 -0.00000 0.00000 -0.00000 1.91193 A26 1.93158 -0.00000 0.00000 0.00000 0.00000 1.93158 A27 1.93635 -0.00000 0.00000 -0.00000 0.00000 1.93635 A28 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A29 1.88251 0.00000 -0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 0.00000 -0.00000 0.00000 -0.00000 1.92274 A31 1.90457 -0.00000 -0.00000 -0.00000 -0.00000 1.90457 A32 1.88547 -0.00000 -0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 0.00000 -0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A35 1.93147 -0.00000 -0.00000 -0.00000 -0.00000 1.93147 A36 1.89480 -0.00000 0.00000 -0.00000 0.00000 1.89480 A37 1.88987 0.00000 0.00000 0.00000 0.00000 1.88988 A38 1.88867 -0.00000 -0.00000 -0.00000 -0.00000 1.88867 A39 1.98624 0.00000 -0.00000 -0.00000 -0.00000 1.98624 A40 2.13339 -0.00000 -0.00000 -0.00000 -0.00000 2.13338 A41 2.16353 0.00000 0.00000 0.00000 0.00000 2.16354 A42 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A43 2.10351 0.00000 0.00000 0.00000 0.00000 2.10352 A44 2.24701 0.00000 -0.00000 -0.00000 -0.00000 2.24701 A45 1.99112 0.00000 -0.00000 0.00000 0.00000 1.99112 A46 2.08883 -0.00000 0.00000 -0.00000 0.00000 2.08883 A47 2.20320 0.00000 -0.00000 -0.00000 -0.00000 2.20320 A48 2.11577 0.00000 -0.00000 0.00000 -0.00000 2.11577 A49 2.09739 -0.00000 0.00000 -0.00000 0.00000 2.09739 A50 2.07002 0.00000 0.00000 0.00000 0.00000 2.07002 A51 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 -0.00000 -0.00000 -0.00000 -0.00000 2.09571 A53 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A54 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A57 2.09648 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 2.09900 A77 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A78 2.08095 -0.00000 -0.00000 0.00000 0.00000 2.08095 A79 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A80 2.08144 0.00000 0.00000 -0.00000 0.00000 2.08144 A81 2.08159 -0.00000 -0.00000 0.00000 0.00000 2.08159 A82 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 A83 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A84 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 A85 3.14309 -0.00000 -0.00000 -0.00000 -0.00000 3.14309 D1 -0.00048 -0.00000 -0.00000 0.00000 0.00000 -0.00048 D2 3.13390 -0.00000 -0.00001 0.00000 -0.00001 3.13389 D3 0.00461 0.00000 0.00000 -0.00000 0.00000 0.00461 D4 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D5 1.19469 -0.00000 -0.00003 -0.00000 -0.00003 1.19466 D6 -0.91579 -0.00000 -0.00003 -0.00000 -0.00003 -0.91582 D7 -3.01716 -0.00000 -0.00003 -0.00000 -0.00003 -3.01719 D8 0.00961 -0.00000 -0.00000 -0.00000 -0.00000 0.00961 D9 3.07073 0.00000 0.00000 0.00001 0.00001 3.07074 D10 -0.01193 -0.00000 -0.00000 0.00001 0.00000 -0.01193 D11 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D12 -3.06352 -0.00000 -0.00001 -0.00000 -0.00001 -3.06353 D13 0.08886 -0.00000 -0.00000 -0.00001 -0.00002 0.08884 D14 -1.57500 -0.00000 -0.00002 -0.00002 -0.00003 -1.57503 D15 2.56400 -0.00000 -0.00002 -0.00002 -0.00004 2.56396 D16 0.52334 -0.00000 -0.00002 -0.00002 -0.00004 0.52330 D17 1.46818 0.00000 -0.00001 -0.00000 -0.00002 1.46817 D18 -0.67601 0.00000 -0.00001 -0.00001 -0.00002 -0.67603 D19 -2.71666 0.00000 -0.00001 -0.00001 -0.00002 -2.71668 D20 -0.00467 0.00000 0.00001 -0.00001 0.00000 -0.00467 D21 3.12917 0.00000 -0.00000 0.00000 0.00000 3.12918 D22 -0.00211 -0.00000 -0.00001 0.00001 0.00000 -0.00211 D23 -3.13579 -0.00000 -0.00000 0.00000 -0.00000 -3.13579 D24 0.00830 0.00000 0.00001 -0.00001 -0.00000 0.00829 D25 3.13858 0.00000 0.00000 -0.00000 0.00000 3.13858 D26 -0.00382 0.00000 -0.00000 -0.00000 -0.00000 -0.00382 D27 -3.13806 0.00000 0.00001 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0.00008 2.30723 D64 -0.84239 0.00000 0.00005 0.00001 0.00006 -0.84233 D65 -1.82866 0.00000 0.00007 0.00001 0.00008 -1.82858 D66 1.30498 0.00000 0.00006 0.00001 0.00006 1.30504 D67 0.25028 0.00000 0.00007 0.00001 0.00007 0.25035 D68 -2.89927 0.00000 0.00005 0.00001 0.00006 -2.89921 D69 -0.00781 -0.00000 -0.00000 0.00000 -0.00000 -0.00782 D70 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D71 3.11529 -0.00000 -0.00000 -0.00000 -0.00000 3.11529 D72 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D73 3.00669 -0.00000 -0.00002 -0.00002 -0.00004 3.00665 D74 -0.13747 -0.00000 -0.00002 -0.00002 -0.00004 -0.13751 D75 -0.14556 -0.00000 -0.00002 -0.00002 -0.00004 -0.14560 D76 2.99346 -0.00000 -0.00002 -0.00002 -0.00004 2.99342 D77 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D78 -0.01926 -0.00000 -0.00000 -0.00000 -0.00000 -0.01927 D79 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D80 3.12485 -0.00000 -0.00000 -0.00000 -0.00000 3.12485 D81 -3.13513 -0.00000 0.00000 0.00000 0.00000 -3.13513 D82 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D83 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D84 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D87 -3.12755 0.00000 0.00000 0.00000 0.00000 -3.12754 D88 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00885 D89 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D90 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D91 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00509 D92 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D93 3.14035 0.00000 0.00000 0.00000 0.00000 3.14036 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00256 D96 3.14070 0.00000 0.00000 -0.00000 0.00000 3.14070 D97 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13528 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D99 3.13983 -0.00000 -0.00000 -0.00000 -0.00000 3.13983 D100 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D101 -3.10497 0.00000 0.00000 0.00000 0.00000 -3.10497 D102 0.02630 0.00000 0.00000 0.00000 0.00001 0.02631 D103 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D104 3.13135 0.00000 0.00000 -0.00000 -0.00000 3.13135 D105 -0.02210 -0.00000 -0.00000 -0.00000 -0.00001 -0.02211 D106 3.10395 -0.00000 -0.00000 -0.00000 -0.00000 3.10395 D107 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D108 -0.00036 0.00000 -0.00000 0.00000 0.00000 -0.00036 D109 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D110 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 -0.00000 -0.00000 -0.00000 -0.00000 -3.13070 D113 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D114 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D116 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 -0.00000 -0.00000 -0.00000 -0.00000 3.13977 D119 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D120 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D121 3.12637 -0.00000 -0.00000 0.00000 0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000263 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-7.042636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936788 8.035016 6.704511 2 9 0 -2.023448 10.801048 2.880061 3 9 0 2.345285 9.520301 -0.076648 4 8 0 1.115331 8.395894 4.412805 5 7 0 1.136689 11.175594 5.043776 6 7 0 2.199131 10.906180 5.847086 7 7 0 2.701036 12.568837 4.375600 8 7 0 -0.473038 7.343650 6.499079 9 7 0 3.681912 4.163783 12.059842 10 6 0 3.099424 11.771750 5.401914 11 6 0 1.460910 12.157476 4.175129 12 6 0 -0.068512 10.382250 5.129829 13 6 0 -0.037849 9.165709 4.169820 14 6 0 -1.324460 8.302667 4.377519 15 6 0 -1.316239 7.079949 3.460134 16 6 0 -1.447694 7.873814 5.809635 17 6 0 -2.167956 7.342364 8.069761 18 6 0 -0.856841 7.038218 7.787749 19 6 0 2.910412 4.656270 11.332882 20 6 0 0.107944 6.432734 8.707143 21 6 0 -0.194383 6.255863 10.066598 22 6 0 0.717589 5.674650 10.929423 23 6 0 1.968187 5.255142 10.448110 24 6 0 2.283183 5.431106 9.092539 25 6 0 1.361709 6.012774 8.237657 26 6 0 0.054778 9.653787 2.733164 27 6 0 1.168066 9.345045 1.949953 28 6 0 1.260247 9.832910 0.655118 29 6 0 0.277558 10.631118 0.088815 30 6 0 -0.837518 10.946280 0.858034 31 6 0 -0.927424 10.457420 2.151200 32 1 0 4.083875 11.831647 5.845110 33 1 0 0.766680 12.536277 3.436390 34 1 0 0.999889 7.991241 5.290275 35 1 0 -2.190025 8.926857 4.135200 36 1 0 -2.716631 7.184005 8.986956 37 1 0 -1.151459 6.586342 10.458644 38 1 0 0.474952 5.544636 11.978725 39 1 0 3.249353 5.108231 8.719409 40 1 0 1.603844 6.143080 7.188542 41 1 0 1.959718 8.732680 2.362559 42 1 0 0.387106 10.994915 -0.926178 43 1 0 -1.636691 11.567316 0.469619 44 1 0 -0.929752 11.019773 4.915918 45 1 0 -0.142080 10.036038 6.163390 46 1 0 -0.427854 6.472968 3.649215 47 1 0 -2.201587 6.462190 3.627381 48 1 0 -1.305940 7.385213 2.410563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807446 0.000000 3 F 8.722986 5.428469 0.000000 4 O 4.669241 4.240991 4.788765 0.000000 5 N 5.405042 3.848171 5.515382 2.850493 0.000000 6 N 5.946126 5.161827 6.085446 3.087607 1.358923 7 N 7.600290 5.261413 5.407647 4.464224 2.198810 8 N 2.567149 5.239720 7.478031 2.825362 4.403740 9 N 9.352711 12.683564 13.333164 9.109077 10.240549 10 C 7.217742 5.791876 5.970963 4.038733 2.082305 11 C 6.536987 3.957001 5.080789 3.784893 1.350467 12 C 4.026927 3.009755 5.803169 2.420995 1.445444 13 C 4.013349 2.877572 4.882372 1.407650 2.486560 14 C 2.843611 2.995476 5.898243 2.441826 3.841206 15 C 3.750242 3.831868 5.645432 2.924350 5.029820 16 C 1.744761 4.181219 7.193465 2.965265 4.262315 17 C 1.713120 6.238298 9.564347 5.026253 5.896687 18 C 2.548174 6.293271 8.846643 4.137994 5.349900 19 C 8.187032 11.556446 12.415939 8.068120 9.230413 20 C 3.980984 7.588141 9.575685 4.828060 6.080567 21 C 4.689329 8.697729 10.954082 6.185504 7.155714 22 C 6.064296 9.929022 11.771663 7.073166 8.067024 23 C 6.767645 10.196352 11.362409 6.856865 8.059154 24 C 6.303263 9.272444 10.039889 5.661603 7.120819 25 C 4.991701 7.942965 9.077325 4.513253 6.075049 26 C 5.228908 2.378405 3.627573 2.351226 2.970750 27 C 6.416527 3.629161 2.350249 2.639945 3.594946 28 C 7.579095 4.082930 1.345553 4.025696 4.591120 29 C 7.799948 3.621404 2.353037 4.939128 5.058280 30 C 6.860297 2.348642 3.610717 4.791084 4.633629 31 C 5.535180 1.360363 4.068430 3.679347 3.625373 32 H 8.027620 6.866808 6.590314 4.761108 3.123851 33 H 6.682637 3.332467 4.891783 4.268222 2.138237 34 H 4.183229 4.779615 5.740382 0.973152 3.196808 35 H 2.820353 2.261794 6.217786 3.359220 4.116960 36 H 2.445863 7.131456 10.640967 6.088962 6.806580 37 H 4.402224 8.715448 11.481626 6.705594 7.457725 38 H 6.757166 10.800812 12.831059 8.110666 8.957628 39 H 7.134019 9.711261 9.882021 5.823197 7.401792 40 H 4.942778 7.308689 8.046015 3.608120 5.490397 41 H 6.581416 4.517917 2.592054 2.242749 3.719426 42 H 8.833837 4.509525 2.594350 5.982471 6.019541 43 H 7.282943 2.558706 4.510522 5.760230 5.363580 44 H 4.016968 2.321363 6.156298 3.364555 2.076249 45 H 3.479553 3.860704 6.737288 2.708450 2.046308 46 H 4.250832 4.676515 5.555051 2.581111 5.148523 47 H 3.533133 4.406349 6.614070 3.918935 5.946969 48 H 4.638954 3.521814 4.906757 3.300455 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276315 0.000000 8 N 4.500800 6.471977 0.000000 9 N 9.287459 11.430425 7.635264 0.000000 10 C 1.325866 1.359183 5.794336 10.126622 0.000000 11 C 2.214984 1.321862 5.684525 11.445553 2.082910 12 C 2.435398 3.608381 3.357317 10.037933 3.469951 13 C 3.293408 4.373227 2.989103 10.055264 4.260515 14 C 4.620995 5.865563 2.479042 10.060428 5.714427 15 C 5.717990 6.863269 3.164761 10.365352 6.729160 16 C 4.742992 6.427414 1.306278 8.896195 6.003035 17 C 6.059085 8.041761 2.310798 7.761770 7.381204 18 C 5.297760 7.408711 1.378863 6.863923 6.614422 19 C 8.346331 10.538326 6.483471 1.168857 9.265105 20 C 5.706549 7.945951 2.458222 5.400183 6.955472 21 C 6.720017 8.979117 3.740069 4.834820 7.939361 22 C 7.442716 9.716814 4.881711 3.513940 8.567446 23 C 7.290884 9.534284 5.090805 2.593376 8.319253 24 C 6.365254 8.565705 4.240355 3.516737 7.381784 25 C 5.510129 7.726010 2.856603 4.838514 6.650331 26 C 3.982869 4.265887 4.449432 11.414166 4.569230 27 C 4.322948 4.315854 5.233866 11.635066 4.640590 28 C 5.384231 4.837681 6.584267 12.964228 5.447361 29 C 6.076659 5.291930 7.243089 14.025746 6.123152 30 C 5.840675 5.246649 6.703222 13.853087 6.068588 31 C 4.861718 4.750975 5.367130 12.610989 5.339486 32 H 2.099704 2.148291 6.429249 9.878289 1.081275 33 H 3.243546 2.150561 6.154701 12.367747 3.144755 34 H 3.200795 4.968392 2.012485 8.226161 4.325825 35 H 5.110084 6.102810 3.323028 10.952921 6.138098 36 H 6.919399 8.922563 3.353912 7.713995 8.229607 37 H 7.152197 9.361378 4.088022 5.638626 8.398154 38 H 8.325619 10.587840 5.844797 3.492553 9.429701 39 H 6.555106 8.650432 4.876798 3.498226 7.445183 40 H 4.984074 7.099776 2.496031 5.653808 6.091858 41 H 4.113800 4.395223 4.995848 10.857167 4.446635 42 H 7.012019 5.995027 8.319016 15.038512 6.928556 43 H 6.638356 5.922466 7.453041 14.745613 6.841061 44 H 3.266479 3.984239 4.028507 10.922806 4.127460 45 H 2.517631 4.206492 2.733345 9.158299 3.754983 46 H 5.602236 6.890370 2.980244 9.641637 6.602328 47 H 6.636449 7.866809 3.465762 10.535874 7.709807 48 H 6.040895 6.840116 4.172699 11.329822 6.899067 11 12 13 14 15 11 C 0.000000 12 C 2.530220 0.000000 13 C 3.346189 1.550010 0.000000 14 C 4.760127 2.543235 1.563121 0.000000 15 C 5.831386 3.905112 2.547220 1.528628 0.000000 16 C 5.429673 2.942199 2.519057 1.500018 2.483476 17 C 7.177892 4.721417 4.803279 3.907213 4.694992 18 C 6.680554 4.343795 4.276258 3.667038 4.352131 19 C 10.469125 8.952022 8.963076 8.922299 9.258453 20 C 7.425789 5.331697 5.298840 4.928901 5.475243 21 C 8.501673 6.435418 6.577514 6.150780 6.751521 22 C 9.391489 7.510976 7.645287 7.348733 7.867757 23 C 9.340762 7.662865 7.663788 7.548576 7.934052 24 C 8.372640 6.763680 6.600576 6.594873 6.884657 25 C 7.366908 5.549455 5.333578 5.230657 5.579873 26 C 3.213243 2.507960 1.520125 2.536086 3.005465 27 C 3.598185 3.566024 2.532627 3.632123 3.685523 28 C 4.223074 4.700044 3.805698 4.783161 4.699489 29 C 4.519740 5.059004 4.347586 5.136257 5.149445 30 C 4.213418 4.376955 3.844195 4.428609 4.684935 31 C 3.562390 3.100904 2.556303 3.123635 3.643048 32 H 3.126491 4.455861 5.186756 6.622508 7.578125 33 H 1.082212 2.864457 3.542022 4.814774 5.840431 34 H 4.337466 2.623766 1.926576 2.516487 3.089388 35 H 4.875226 2.758310 2.165666 1.094319 2.151810 36 H 8.083375 5.667340 5.857288 4.943323 5.702428 37 H 8.794577 6.631589 6.887857 6.321059 7.017830 38 H 10.276083 8.402693 8.622884 8.283896 8.839227 39 H 8.575597 7.190869 6.925864 7.069384 7.238251 40 H 6.728600 5.000564 4.576475 4.597894 4.827591 41 H 3.906847 3.806912 2.728365 3.876957 3.829893 42 H 5.341155 6.103947 5.431001 6.189254 6.121118 43 H 4.865617 5.057778 4.692067 5.101676 5.402067 44 H 2.749255 1.092670 2.188541 2.797916 4.217926 45 H 3.320130 1.092485 2.177765 2.755345 4.174291 46 H 6.013123 4.195692 2.770196 2.163822 1.092430 47 H 6.793394 4.708952 3.504999 2.172422 1.092446 48 H 5.791688 4.231768 2.805923 2.170479 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430923 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607032 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723377 3.010454 2.498816 3.715094 1.403853 22 C 5.978044 4.391504 3.769385 2.451193 2.425879 23 C 6.327807 5.207755 4.270558 1.424520 2.806812 24 C 5.537484 4.950921 3.760988 2.452126 2.425583 25 C 4.153493 3.775517 2.485139 3.717392 1.403108 26 C 3.858808 6.225954 5.763774 10.348187 6.787226 27 C 4.889158 7.252022 6.595571 10.632955 7.434045 28 C 6.143293 8.540043 7.947754 11.980621 8.816127 29 C 6.580805 8.971731 8.571428 13.002299 9.588054 30 C 5.859242 8.171125 7.955770 12.780205 9.103544 31 C 4.508863 6.802342 6.592921 11.518923 7.762117 32 H 6.801761 8.011749 7.152725 9.109263 7.290234 33 H 5.681048 7.553605 7.197139 11.359784 8.091230 34 H 2.504832 4.264015 3.254701 7.161370 3.859986 35 H 2.112744 4.241684 4.322667 9.800969 5.692449 36 H 3.490187 1.080448 2.217694 6.599729 2.936141 37 H 4.833077 2.703996 2.724825 4.581295 2.162741 38 H 6.868720 5.049434 4.644215 2.671662 3.409789 39 H 6.178793 5.895814 4.631810 2.673834 3.409239 40 H 3.769445 4.054788 2.686130 4.592741 2.151224 41 H 4.922442 7.179333 6.343255 9.898869 6.998039 42 H 7.647152 10.039741 9.650668 14.029613 10.662659 43 H 6.495648 8.711752 8.641523 13.654639 9.862275 44 H 3.311201 5.000322 4.909737 9.819290 6.040788 45 H 2.550487 3.872248 3.483726 8.061219 4.417804 46 H 2.769450 4.829599 4.198929 8.572231 5.086387 47 H 2.706154 4.528861 4.410081 9.421710 5.580214 48 H 3.436933 5.724634 5.407053 10.238776 6.523281 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086237 9.135181 9.084581 7.952262 6.727889 27 C 8.790861 9.711108 9.464997 8.220641 7.118760 28 C 10.172864 11.097160 10.833274 9.571434 8.491091 29 C 10.905125 11.928076 11.792979 10.589131 9.429110 30 C 10.354288 11.473506 11.499156 10.390524 9.145213 31 C 8.991326 10.131049 10.212099 9.151721 7.876545 32 H 8.198403 8.665491 8.301455 7.399675 6.855198 33 H 9.182968 10.160211 10.179527 9.207348 8.121719 34 H 5.220257 6.102973 5.918370 4.760078 3.568235 35 H 6.804284 8.074190 8.403871 7.536914 6.159289 36 H 2.896345 4.224358 5.272856 5.299240 4.308838 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157855 3.407735 3.873123 39 H 3.871859 3.408052 2.156705 1.084877 2.147902 40 H 3.395518 3.872863 3.397935 2.143271 1.084551 41 H 8.374185 9.180718 8.801674 7.503175 6.501713 42 H 11.984902 12.998836 12.838195 11.615755 10.476042 43 H 11.063172 12.234118 12.345402 11.285974 10.009283 44 H 7.054439 8.212571 8.499069 7.681166 6.430768 45 H 5.433920 6.517347 6.757886 5.972203 4.769761 46 H 6.425297 7.412880 7.310888 6.169682 4.946525 47 H 6.747959 7.903267 8.084945 7.144526 5.844116 48 H 7.818303 8.921417 8.936402 7.832569 6.554003 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396147 2.380957 2.722899 2.394909 1.385405 32 H 5.537229 5.464191 6.237295 7.004588 7.062218 33 H 3.051242 3.543242 3.909894 3.882670 3.427749 34 H 3.193136 3.608160 4.994418 5.877576 5.634988 35 H 2.744681 4.028269 4.983601 5.036537 4.080093 36 H 7.272582 8.323483 9.604779 10.001233 9.152330 37 H 8.399243 9.240588 10.604983 11.222106 10.548902 38 H 10.126306 10.747082 12.133839 12.933724 12.432623 39 H 8.167162 8.252750 9.555728 10.668693 10.610681 40 H 5.880057 6.155103 7.511227 8.503391 8.313021 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756743 4.000313 4.935500 4.990950 4.059598 45 H 3.457068 4.466207 5.687604 6.118062 5.427612 46 H 3.345100 3.699091 4.806611 5.519445 5.288576 47 H 4.009626 4.741221 5.672777 6.003963 5.443990 48 H 2.664968 3.189641 3.957035 4.293470 3.912922 31 32 33 34 35 31 C 0.000000 32 H 6.375468 0.000000 33 H 2.973777 4.159594 0.000000 34 H 4.432873 4.956564 4.914126 0.000000 35 H 2.805893 7.122037 4.717876 3.519251 0.000000 36 H 7.787429 8.815818 8.461031 5.303734 5.182121 37 H 9.167828 8.729642 9.401758 5.771835 6.822212 38 H 11.076206 9.495897 11.042628 7.141204 8.947760 39 H 9.444610 7.359507 9.447213 5.013062 8.073643 40 H 7.098990 6.349421 7.460058 2.717329 5.609435 41 H 3.369717 5.122871 4.128414 3.168994 4.516671 42 H 3.389270 7.759934 4.642399 6.931223 6.044503 43 H 2.136034 7.854340 3.939138 6.555806 4.551338 44 H 2.821332 5.163235 2.714161 3.610494 2.564782 45 H 4.109987 4.602631 3.809668 2.499524 3.088351 46 H 4.285962 7.341191 6.183520 2.652674 3.059901 47 H 4.445724 8.558997 6.763255 3.918247 2.516465 48 H 3.106283 7.785692 5.646373 3.738564 2.476417 36 37 38 39 40 36 H 0.000000 37 H 2.229985 0.000000 38 H 4.671661 2.457846 0.000000 39 H 6.322450 4.957509 4.302428 0.000000 40 H 4.794197 4.299040 4.957659 2.474301 0.000000 41 H 8.255256 8.934919 10.239082 7.430298 5.488423 42 H 11.064648 12.305157 14.008918 11.656881 9.532546 43 H 9.639746 11.172563 13.160213 11.560806 9.223195 44 H 5.871916 7.101147 9.046190 8.177885 5.946938 45 H 4.768116 5.600755 7.373706 6.505254 4.387974 46 H 5.851115 6.848707 8.429566 6.410244 4.094320 47 H 5.432433 6.912622 8.817636 7.581207 5.221591 48 H 6.729002 8.089108 9.905000 8.107829 5.730517 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483244 5.988725 4.535321 0.000000 45 H 4.534601 7.173664 6.082573 1.773231 0.000000 46 H 3.530195 6.484319 6.125642 4.746565 4.370149 47 H 4.906257 6.926892 6.029334 4.904025 4.842034 48 H 3.533057 5.199057 4.622406 4.430389 4.739741 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372070 0.0717518 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6660343053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000024 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000091 -0.000020 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1274 221. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 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 0.000000119 -0.000002104 -0.000000276 2 9 -0.000000977 -0.000000624 0.000000532 3 9 -0.000000042 0.000002713 0.000000302 4 8 0.000000283 0.000000541 0.000000217 5 7 -0.000001402 0.000000644 0.000000469 6 7 -0.000001400 0.000001290 0.000000967 7 7 -0.000002257 0.000002225 0.000001956 8 7 0.000000446 -0.000000590 -0.000000448 9 7 0.000001885 -0.000000059 -0.000001186 10 6 -0.000001412 0.000001064 0.000000752 11 6 -0.000002135 0.000000386 0.000001119 12 6 -0.000001278 -0.000000263 0.000000601 13 6 -0.000000312 0.000000467 0.000000196 14 6 0.000000236 -0.000000688 -0.000000100 15 6 0.000000888 -0.000000291 -0.000000460 16 6 0.000000581 -0.000001273 -0.000000280 17 6 0.000000458 -0.000002236 -0.000000531 18 6 0.000000675 -0.000001287 -0.000000541 19 6 0.000001905 -0.000000338 -0.000000837 20 6 0.000000940 -0.000001088 -0.000000602 21 6 0.000000983 -0.000001669 -0.000000628 22 6 0.000001142 -0.000001349 -0.000000911 23 6 0.000001471 -0.000000572 -0.000000920 24 6 0.000001384 0.000000078 -0.000000866 25 6 0.000001356 -0.000000347 -0.000000689 26 6 -0.000000433 0.000000689 0.000000324 27 6 -0.000000069 0.000001423 0.000000261 28 6 -0.000000708 0.000001994 0.000000611 29 6 -0.000000693 0.000001587 0.000000500 30 6 -0.000001042 0.000000677 0.000000722 31 6 -0.000001045 0.000000373 0.000000485 32 1 -0.000001797 0.000002002 0.000001220 33 1 -0.000002009 0.000000788 0.000001101 34 1 0.000000288 0.000000496 -0.000000200 35 1 -0.000000185 -0.000000965 -0.000000034 36 1 0.000000523 -0.000002770 -0.000000563 37 1 0.000000731 -0.000002290 -0.000000644 38 1 0.000001198 -0.000001844 -0.000000829 39 1 0.000001731 0.000000636 -0.000000854 40 1 0.000001231 0.000000183 -0.000000614 41 1 0.000000022 0.000001870 0.000000124 42 1 -0.000000976 0.000001911 0.000000749 43 1 -0.000001394 0.000000380 0.000000774 44 1 -0.000001383 -0.000000520 0.000000604 45 1 -0.000000881 -0.000000462 0.000000400 46 1 0.000001227 0.000000132 -0.000000665 47 1 0.000001263 -0.000000866 -0.000000793 48 1 0.000000864 -0.000000052 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 RMS 0.000001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000078 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= -6.91D-11 DEPred=-7.04D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 2.29D-04 DXMaxT set to 9.74D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00153 0.00259 0.00323 0.00383 0.00746 Eigenvalues --- 0.00956 0.00983 0.01186 0.01267 0.01627 Eigenvalues --- 0.01636 0.01805 0.01881 0.02041 0.02046 Eigenvalues --- 0.02122 0.02131 0.02154 0.02172 0.02173 Eigenvalues --- 0.02176 0.02194 0.02208 0.02215 0.02218 Eigenvalues --- 0.02231 0.02237 0.02255 0.02258 0.02272 Eigenvalues --- 0.02343 0.02435 0.02475 0.03332 0.03629 Eigenvalues --- 0.04491 0.04665 0.04936 0.05035 0.05426 Eigenvalues --- 0.05582 0.05650 0.05944 0.06627 0.06762 Eigenvalues --- 0.07566 0.08387 0.08880 0.09602 0.12741 Eigenvalues --- 0.15003 0.15704 0.15877 0.15977 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16017 Eigenvalues --- 0.16021 0.16032 0.16173 0.16458 0.16829 Eigenvalues --- 0.19171 0.19592 0.20509 0.22033 0.22294 Eigenvalues --- 0.22677 0.22987 0.23336 0.23411 0.24127 Eigenvalues --- 0.24501 0.24676 0.24840 0.24923 0.24994 Eigenvalues --- 0.25066 0.25279 0.25920 0.26095 0.26536 Eigenvalues --- 0.28580 0.29489 0.29876 0.30040 0.31225 Eigenvalues --- 0.33579 0.33955 0.34211 0.34498 0.34534 Eigenvalues --- 0.34594 0.34767 0.34946 0.35300 0.35380 Eigenvalues --- 0.35396 0.35466 0.35487 0.35512 0.35587 Eigenvalues --- 0.35711 0.36010 0.36382 0.37133 0.38297 Eigenvalues --- 0.39313 0.39618 0.41579 0.42021 0.42277 Eigenvalues --- 0.43004 0.43606 0.45200 0.45300 0.46375 Eigenvalues --- 0.46565 0.46750 0.46961 0.47169 0.47487 Eigenvalues --- 0.47926 0.49272 0.49560 0.49827 0.51271 Eigenvalues --- 0.52231 0.53341 0.53595 0.55386 0.58636 Eigenvalues --- 0.64050 0.67852 1.22910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.51228991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.52777347D-03 Quartic linear search produced a step of 0.32575. Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 -0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 -0.00000 -0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 -0.00000 0.00000 0.00000 2.54273 R5 2.66007 0.00000 -0.00000 0.00000 0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 0.00000 1.83899 R7 2.56799 0.00000 -0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 -0.00000 -0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 -0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 -0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 -0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 0.00000 -0.00000 0.00000 0.00000 2.04331 R17 2.04508 0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 -0.00000 0.00000 0.00000 2.06485 R20 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 0.00000 -0.00000 0.00000 -0.00000 2.95387 R22 2.87262 0.00000 -0.00000 0.00000 0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 0.00000 2.06442 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 -0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 0.00000 -0.00000 0.00000 -0.00000 2.04175 R31 2.76618 -0.00000 -0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 0.00000 -0.00000 0.00000 -0.00000 2.65290 R34 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 0.00000 -0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 -0.00000 0.00000 0.00000 2.04999 R39 2.65085 0.00000 -0.00000 0.00000 0.00000 2.65085 R40 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 0.00000 -0.00000 0.00000 0.00000 2.05012 R42 2.04950 -0.00000 0.00000 -0.00000 0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 -0.00000 0.00000 0.00000 2.62060 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 0.00000 -0.00000 0.00000 0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 0.00000 2.61804 R51 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 A1 1.55916 -0.00000 -0.00000 -0.00000 -0.00000 1.55916 A2 1.86071 -0.00000 -0.00000 -0.00000 -0.00000 1.86070 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 0.00000 -0.00000 0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 0.00000 -0.00000 0.00000 0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14585 0.00000 -0.00000 0.00000 -0.00000 2.14585 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 2.20984 -0.00000 0.00000 -0.00000 -0.00000 2.20984 A15 1.95779 -0.00000 -0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 0.00000 -0.00000 0.00000 -0.00000 1.86127 A18 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A19 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A20 1.89339 -0.00000 0.00000 -0.00000 0.00000 1.89339 A21 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92775 -0.00000 0.00000 0.00000 0.00000 1.92775 A23 1.86378 0.00000 -0.00000 0.00000 0.00000 1.86378 A24 1.91215 0.00000 -0.00000 -0.00000 -0.00000 1.91215 A25 1.91193 -0.00000 -0.00000 -0.00000 -0.00000 1.91192 A26 1.93158 -0.00000 0.00000 -0.00000 0.00000 1.93158 A27 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A28 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A29 1.88251 -0.00000 -0.00000 0.00000 -0.00000 1.88251 A30 1.92274 -0.00000 -0.00000 -0.00000 -0.00000 1.92274 A31 1.90457 0.00000 -0.00000 0.00000 -0.00000 1.90457 A32 1.88547 -0.00000 -0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 A34 1.93487 0.00000 0.00000 -0.00000 0.00000 1.93487 A35 1.93147 0.00000 -0.00000 0.00000 0.00000 1.93147 A36 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A37 1.88988 -0.00000 0.00000 -0.00000 -0.00000 1.88988 A38 1.88867 -0.00000 -0.00000 0.00000 -0.00000 1.88867 A39 1.98624 0.00000 -0.00000 0.00000 0.00000 1.98624 A40 2.13338 0.00000 -0.00000 0.00000 -0.00000 2.13338 A41 2.16354 -0.00000 0.00000 -0.00000 0.00000 2.16354 A42 1.93251 -0.00000 -0.00000 0.00000 0.00000 1.93251 A43 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A44 2.24701 -0.00000 -0.00000 -0.00000 -0.00000 2.24701 A45 1.99112 0.00000 0.00000 0.00000 0.00000 1.99112 A46 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A47 2.20320 -0.00000 -0.00000 -0.00000 -0.00000 2.20319 A48 2.11577 -0.00000 -0.00000 -0.00000 -0.00000 2.11577 A49 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A50 2.07002 0.00000 0.00000 0.00000 0.00000 2.07002 A51 2.11171 -0.00000 -0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 0.00000 -0.00000 0.00000 -0.00000 2.09571 A53 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A54 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.08859 0.00000 -0.00000 0.00000 0.00000 2.08859 A57 2.09648 -0.00000 -0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A59 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A60 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A61 2.08865 0.00000 -0.00000 0.00000 0.00000 2.08865 A62 2.10043 -0.00000 0.00000 -0.00000 0.00000 2.10043 A63 2.11026 -0.00000 -0.00000 -0.00000 -0.00000 2.11026 A64 2.07968 0.00000 -0.00000 0.00000 0.00000 2.07968 A65 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A66 2.10354 0.00000 -0.00000 0.00000 0.00000 2.10355 A67 2.13636 -0.00000 0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 -0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A70 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A71 2.10164 0.00000 -0.00000 0.00000 -0.00000 2.10164 A72 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A73 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A74 2.13723 0.00000 -0.00000 0.00000 0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 -0.00000 0.00000 0.00000 2.09900 A77 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A78 2.08095 0.00000 0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 0.00000 -0.00000 0.00000 0.00000 2.12079 A80 2.08144 -0.00000 0.00000 -0.00000 0.00000 2.08144 A81 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A82 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 A83 2.14902 0.00000 -0.00000 0.00000 0.00000 2.14902 A84 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 A85 3.14309 0.00000 -0.00000 0.00000 0.00000 3.14309 D1 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D2 3.13389 -0.00000 -0.00000 -0.00000 -0.00001 3.13388 D3 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D4 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D5 1.19466 0.00000 -0.00001 0.00000 -0.00001 1.19465 D6 -0.91582 -0.00000 -0.00001 0.00000 -0.00001 -0.91583 D7 -3.01719 -0.00000 -0.00001 0.00000 -0.00001 -3.01720 D8 0.00961 -0.00000 -0.00000 0.00000 -0.00000 0.00961 D9 3.07074 -0.00000 0.00000 0.00000 0.00000 3.07074 D10 -0.01193 -0.00000 0.00000 -0.00001 -0.00001 -0.01193 D11 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D12 -3.06353 -0.00000 -0.00000 -0.00001 -0.00001 -3.06354 D13 0.08884 -0.00000 -0.00001 -0.00000 -0.00001 0.08883 D14 -1.57503 -0.00000 -0.00001 -0.00000 -0.00001 -1.57505 D15 2.56396 -0.00000 -0.00001 -0.00000 -0.00002 2.56395 D16 0.52330 -0.00000 -0.00001 -0.00000 -0.00002 0.52329 D17 1.46817 -0.00000 -0.00001 -0.00000 -0.00001 1.46816 D18 -0.67603 0.00000 -0.00001 -0.00000 -0.00001 -0.67604 D19 -2.71668 -0.00000 -0.00001 -0.00000 -0.00001 -2.71669 D20 -0.00467 0.00000 0.00000 0.00001 0.00001 -0.00466 D21 3.12918 -0.00000 0.00000 -0.00000 -0.00000 3.12918 D22 -0.00211 -0.00000 0.00000 -0.00001 -0.00001 -0.00212 D23 -3.13579 -0.00000 -0.00000 -0.00000 -0.00000 -3.13580 D24 0.00829 0.00000 -0.00000 0.00001 0.00001 0.00830 D25 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D26 -0.00382 0.00000 -0.00000 0.00000 0.00000 -0.00382 D27 -3.13805 0.00000 0.00000 0.00000 0.00001 -3.13804 D28 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 0.95911 0.00000 -0.00001 -0.00001 -0.00002 0.95909 D31 3.07897 0.00000 -0.00001 -0.00001 -0.00002 3.07895 D32 -1.08229 -0.00000 -0.00001 -0.00001 -0.00002 -1.08231 D33 3.08703 0.00000 -0.00001 -0.00001 -0.00002 3.08701 D34 -1.07629 -0.00000 -0.00001 -0.00001 -0.00002 -1.07631 D35 1.04563 -0.00000 -0.00001 -0.00001 -0.00002 1.04562 D36 -1.10703 0.00000 -0.00001 -0.00001 -0.00002 -1.10704 D37 1.01284 0.00000 -0.00001 -0.00001 -0.00002 1.01282 D38 3.13477 -0.00000 -0.00001 -0.00001 -0.00002 3.13475 D39 -1.01304 -0.00000 -0.00000 -0.00000 -0.00001 -1.01304 D40 1.12642 -0.00000 -0.00000 -0.00000 -0.00000 1.12642 D41 -3.09808 -0.00000 -0.00000 -0.00000 -0.00000 -3.09808 D42 -3.12589 -0.00000 -0.00000 -0.00000 -0.00001 -3.12590 D43 -0.98643 -0.00000 -0.00000 -0.00000 -0.00001 -0.98644 D44 1.07225 -0.00000 -0.00000 -0.00000 -0.00001 1.07225 D45 1.04723 0.00000 -0.00000 -0.00000 -0.00000 1.04723 D46 -3.09650 0.00000 -0.00000 -0.00000 -0.00000 -3.09650 D47 -1.03781 0.00000 -0.00000 -0.00000 -0.00000 -1.03781 D48 -0.03415 -0.00000 -0.00000 0.00000 -0.00000 -0.03415 D49 -3.13719 -0.00000 -0.00000 -0.00000 -0.00000 -3.13719 D50 2.03993 0.00000 -0.00000 0.00000 -0.00000 2.03992 D51 -1.06311 0.00000 -0.00000 -0.00000 -0.00000 -1.06311 D52 -2.13306 -0.00000 -0.00000 -0.00000 -0.00000 -2.13307 D53 1.04709 -0.00000 -0.00000 -0.00000 -0.00000 1.04708 D54 1.01450 0.00000 0.00000 -0.00000 0.00000 1.01450 D55 3.11236 0.00000 0.00001 -0.00000 0.00000 3.11236 D56 -1.07505 0.00000 0.00000 -0.00000 0.00000 -1.07504 D57 -1.12966 -0.00000 0.00000 -0.00000 -0.00000 -1.12966 D58 0.96820 -0.00000 0.00000 -0.00000 -0.00000 0.96820 D59 3.06398 0.00000 0.00000 -0.00000 -0.00000 3.06398 D60 3.08628 0.00000 0.00000 -0.00000 0.00000 3.08628 D61 -1.09904 -0.00000 0.00000 -0.00000 0.00000 -1.09904 D62 0.99674 0.00000 0.00000 -0.00000 0.00000 0.99674 D63 2.30723 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-3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D82 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D83 0.00396 -0.00000 0.00000 -0.00000 0.00000 0.00396 D84 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D87 -3.12754 0.00000 0.00000 0.00000 0.00000 -3.12754 D88 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D89 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D90 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D91 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D92 -3.13519 -0.00000 0.00000 0.00000 0.00000 -3.13519 D93 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D94 0.00043 0.00000 0.00000 -0.00000 0.00000 0.00043 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D97 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D98 -3.13529 0.00000 -0.00000 0.00000 0.00000 -3.13528 D99 3.13983 -0.00000 -0.00000 -0.00000 -0.00000 3.13983 D100 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D101 -3.10497 0.00000 0.00000 -0.00000 0.00000 -3.10497 D102 0.02631 0.00000 0.00000 -0.00000 0.00000 0.02631 D103 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D104 3.13135 0.00000 -0.00000 0.00000 0.00000 3.13135 D105 -0.02211 0.00000 -0.00000 0.00000 -0.00000 -0.02211 D106 3.10395 0.00000 -0.00000 0.00000 -0.00000 3.10394 D107 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12642 D108 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D109 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D110 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D111 0.00938 0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13070 0.00000 -0.00000 0.00000 -0.00000 -3.13070 D113 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D114 -0.00082 0.00000 -0.00000 0.00000 -0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 0.00000 -0.00000 0.00000 -0.00000 3.13925 D117 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D118 3.13977 0.00000 -0.00000 0.00000 0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12637 0.00000 0.00000 0.00000 0.00000 3.12637 D122 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.882273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936799 8.034984 6.704499 2 9 0 -2.023456 10.801046 2.880063 3 9 0 2.345273 9.520308 -0.076657 4 8 0 1.115326 8.395893 4.412800 5 7 0 1.136699 11.175578 5.043784 6 7 0 2.199120 10.906161 5.847120 7 7 0 2.701073 12.568804 4.375635 8 7 0 -0.473036 7.343661 6.499078 9 7 0 3.681926 4.163820 12.059847 10 6 0 3.099433 11.771717 5.401959 11 6 0 1.460950 12.157449 4.175135 12 6 0 -0.068514 10.382251 5.129823 13 6 0 -0.037853 9.165708 4.169815 14 6 0 -1.324466 8.302670 4.377516 15 6 0 -1.316252 7.079954 3.460127 16 6 0 -1.447697 7.873812 5.809630 17 6 0 -2.167964 7.342334 8.069749 18 6 0 -0.856842 7.038214 7.787743 19 6 0 2.910424 4.656301 11.332885 20 6 0 0.107947 6.432740 8.707139 21 6 0 -0.194379 6.255872 10.066595 22 6 0 0.717595 5.674667 10.929422 23 6 0 1.968196 5.255165 10.448111 24 6 0 2.283192 5.431126 9.092539 25 6 0 1.361714 6.012785 8.237654 26 6 0 0.054772 9.653789 2.733159 27 6 0 1.168058 9.345048 1.949946 28 6 0 1.260237 9.832916 0.655112 29 6 0 0.277547 10.631125 0.088812 30 6 0 -0.837528 10.946284 0.858033 31 6 0 -0.927432 10.457421 2.151199 32 1 0 4.083875 11.831607 5.845177 33 1 0 0.766740 12.536250 3.436376 34 1 0 0.999887 7.991246 5.290273 35 1 0 -2.190030 8.926863 4.135202 36 1 0 -2.716642 7.183958 8.986939 37 1 0 -1.151457 6.586348 10.458639 38 1 0 0.474958 5.544656 11.978724 39 1 0 3.249363 5.108254 8.719411 40 1 0 1.603850 6.143088 7.188539 41 1 0 1.959711 8.732682 2.362549 42 1 0 0.387093 10.994924 -0.926181 43 1 0 -1.636703 11.567320 0.469621 44 1 0 -0.929744 11.019784 4.915901 45 1 0 -0.142099 10.036040 6.163383 46 1 0 -0.427869 6.472970 3.649203 47 1 0 -2.201602 6.462198 3.627374 48 1 0 -1.305956 7.385222 2.410557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807454 0.000000 3 F 8.722990 5.428469 0.000000 4 O 4.669246 4.240990 4.788769 0.000000 5 N 5.405062 3.848187 5.515386 2.850482 0.000000 6 N 5.946127 5.161843 6.085481 3.087609 1.358923 7 N 7.600312 5.261452 5.407664 4.464209 2.198810 8 N 2.567149 5.239712 7.478031 2.825357 4.403716 9 N 9.352710 12.683556 13.333167 9.109073 10.240512 10 C 7.217748 5.791904 5.971000 4.038726 2.082305 11 C 6.537018 3.957035 5.080776 3.784871 1.350466 12 C 4.026951 3.009752 5.803167 2.420995 1.445444 13 C 4.013359 2.877570 4.882372 1.407651 2.486558 14 C 2.843611 2.995470 5.898245 2.441827 3.841204 15 C 3.750227 3.831858 5.645435 2.924355 5.029819 16 C 1.744761 4.181216 7.193466 2.965264 4.262310 17 C 1.713120 6.238302 9.564351 5.026257 5.896696 18 C 2.548174 6.293268 8.846645 4.137993 5.349888 19 C 8.187031 11.556438 12.415942 8.068116 9.230377 20 C 3.980984 7.588135 9.575687 4.828057 6.080544 21 C 4.689328 8.697722 10.954083 6.185500 7.155690 22 C 6.064295 9.929014 11.771664 7.073163 8.066995 23 C 6.767644 10.196344 11.362411 6.856861 8.059121 24 C 6.303262 9.272439 10.039892 5.661600 7.120786 25 C 4.991700 7.942960 9.077328 4.513250 6.075021 26 C 5.228916 2.378405 3.627573 2.351227 2.970757 27 C 6.416533 3.629161 2.350250 2.639948 3.594949 28 C 7.579100 4.082930 1.345553 4.025699 4.591127 29 C 7.799954 3.621404 2.353037 4.939130 5.058292 30 C 6.860304 2.348642 3.610717 4.791085 4.633644 31 C 5.535187 1.360363 4.068430 3.679347 3.625387 32 H 8.027618 6.866837 6.590369 4.761105 3.123852 33 H 6.682681 3.332508 4.891735 4.268193 2.138236 34 H 4.183234 4.779612 5.740387 0.973152 3.196787 35 H 2.820354 2.261788 6.217790 3.359221 4.116961 36 H 2.445863 7.131463 10.640972 6.088966 6.806595 37 H 4.402222 8.715439 11.481625 6.705590 7.457704 38 H 6.757165 10.800803 12.831060 8.110662 8.957599 39 H 7.134019 9.711256 9.882025 5.823194 7.401757 40 H 4.942778 7.308686 8.046018 3.608118 5.490370 41 H 6.581422 4.517916 2.592054 2.242752 3.719423 42 H 8.833842 4.509525 2.594350 5.982474 6.019553 43 H 7.282949 2.558707 4.510522 5.760231 5.363598 44 H 4.017012 2.321355 6.156282 3.364555 2.076250 45 H 3.479567 3.860691 6.737292 2.708457 2.046307 46 H 4.250818 4.676507 5.555054 2.581116 5.148520 47 H 3.533110 4.406338 6.614073 3.918939 5.946968 48 H 4.638941 3.521803 4.906760 3.300460 5.221805 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500763 6.471947 0.000000 9 N 9.287403 11.430352 7.635264 0.000000 10 C 1.325866 1.359183 5.794298 10.126543 0.000000 11 C 2.214983 1.321862 5.684502 11.445502 2.082910 12 C 2.435397 3.608382 3.357309 10.037924 3.469951 13 C 3.293414 4.373230 2.989098 10.055260 4.260520 14 C 4.620991 5.865566 2.479043 10.060429 5.714425 15 C 5.717992 6.863274 3.164771 10.365366 6.729162 16 C 4.742976 6.427409 1.306278 8.896195 6.003021 17 C 6.059073 8.041765 2.310798 7.761768 7.381193 18 C 5.297729 7.408689 1.378863 6.863922 6.614388 19 C 8.346276 10.538257 6.483471 1.168857 9.265028 20 C 5.706506 7.945912 2.458222 5.400183 6.955421 21 C 6.719969 8.979074 3.740068 4.834819 7.939305 22 C 7.442664 9.716761 4.881710 3.513940 8.567381 23 C 7.290830 9.534222 5.090805 2.593376 8.319183 24 C 6.365204 8.565644 4.240357 3.516737 7.381716 25 C 5.510084 7.725960 2.856605 4.838513 6.650273 26 C 3.982890 4.265906 4.449428 11.414163 4.569253 27 C 4.322976 4.315866 5.233865 11.635066 4.640617 28 C 5.384264 4.837705 6.584266 12.964228 5.447399 29 C 6.076693 5.291969 7.243086 14.025745 6.123196 30 C 5.840704 5.246693 6.703218 13.853083 6.068630 31 C 4.861741 4.751010 5.367125 12.610984 5.339518 32 H 2.099704 2.148291 6.429206 9.878191 1.081275 33 H 3.243545 2.150561 6.154686 12.367705 3.144755 34 H 3.200776 4.968363 2.012480 8.226157 4.325798 35 H 5.110080 6.102821 3.323026 10.952919 6.138101 36 H 6.919391 8.922574 3.353912 7.713992 8.229601 37 H 7.152151 9.361341 4.088020 5.638626 8.398103 38 H 8.325565 10.587786 5.844796 3.492554 9.429634 39 H 6.555058 8.650365 4.876800 3.498225 7.445113 40 H 4.984036 7.099729 2.496034 5.653808 6.091806 41 H 4.113825 4.395220 4.995849 10.857168 4.446652 42 H 7.012055 5.995069 8.319014 15.038511 6.928604 43 H 6.638385 5.922517 7.453037 14.745608 6.841105 44 H 3.266476 3.984242 4.028512 10.922807 4.127460 45 H 2.517625 4.206490 2.733334 9.158298 3.754979 46 H 5.602239 6.890368 2.980256 9.641655 6.602328 47 H 6.636447 7.866813 3.465775 10.535893 7.709807 48 H 6.040904 6.840126 4.172707 11.329836 6.899078 11 12 13 14 15 11 C 0.000000 12 C 2.530220 0.000000 13 C 3.346185 1.550010 0.000000 14 C 4.760128 2.543234 1.563121 0.000000 15 C 5.831384 3.905112 2.547220 1.528628 0.000000 16 C 5.429673 2.942202 2.519058 1.500019 2.483476 17 C 7.177908 4.721435 4.803285 3.907213 4.694984 18 C 6.680544 4.343799 4.276258 3.667038 4.352133 19 C 10.469077 8.952014 8.963072 8.922300 9.258466 20 C 7.425764 5.331695 5.298838 4.928902 5.475250 21 C 8.501648 6.435415 6.577511 6.150779 6.751527 22 C 9.391456 7.510970 7.645284 7.348733 7.867766 23 C 9.340720 7.662858 7.663784 7.548578 7.934064 24 C 8.372596 6.763673 6.600573 6.594876 6.884671 25 C 7.366872 5.549451 5.333576 5.230660 5.579885 26 C 3.213246 2.507958 1.520125 2.536085 3.005464 27 C 3.598174 3.566022 2.532628 3.632124 3.685525 28 C 4.223069 4.700041 3.805699 4.783162 4.699490 29 C 4.519751 5.059001 4.347587 5.136257 5.149444 30 C 4.213441 4.376951 3.844194 4.428608 4.684931 31 C 3.562412 3.100901 2.556303 3.123632 3.643043 32 H 3.126492 4.455861 5.186762 6.622506 7.578129 33 H 1.082211 2.864458 3.542012 4.814778 5.840426 34 H 4.337437 2.623762 1.926575 2.516490 3.089399 35 H 4.875237 2.758307 2.165666 1.094319 2.151810 36 H 8.083399 5.667363 5.857296 4.943323 5.702417 37 H 8.794559 6.631586 6.887853 6.321056 7.017833 38 H 10.276051 8.402686 8.622880 8.283896 8.839235 39 H 8.575548 7.190862 6.925861 7.069388 7.238267 40 H 6.728563 5.000561 4.576474 4.597899 4.827605 41 H 3.906823 3.806911 2.728366 3.876960 3.829898 42 H 5.341166 6.103943 5.431002 6.189254 6.121116 43 H 4.865649 5.057774 4.692067 5.101674 5.402061 44 H 2.749260 1.092670 2.188541 2.797923 4.217929 45 H 3.320131 1.092485 2.177764 2.755337 4.174287 46 H 6.013114 4.195694 2.770197 2.163822 1.092430 47 H 6.793395 4.708952 3.504999 2.172422 1.092446 48 H 5.791688 4.231767 2.805923 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430923 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607030 5.695070 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498815 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451193 2.425879 23 C 6.327807 5.207754 4.270557 1.424519 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225959 5.763774 10.348184 6.787225 27 C 4.889159 7.252027 6.595573 10.632955 7.434045 28 C 6.143294 8.540047 7.947755 11.980621 8.816128 29 C 6.580806 8.971735 8.571429 13.002297 9.588053 30 C 5.859241 8.171130 7.955769 12.780201 9.103541 31 C 4.508862 6.802347 6.592920 11.518919 7.762114 32 H 6.801743 8.011728 7.152683 9.109168 7.290172 33 H 5.681056 7.553634 7.197139 11.359745 8.091216 34 H 2.504833 4.264018 3.254700 7.161366 3.859983 35 H 2.112743 4.241683 4.322666 9.800967 5.692447 36 H 3.490187 1.080448 2.217694 6.599726 2.936140 37 H 4.833074 2.703996 2.724824 4.581295 2.162741 38 H 6.868718 5.049433 4.644214 2.671662 3.409789 39 H 6.178795 5.895812 4.631811 2.673834 3.409239 40 H 3.769447 4.054787 2.686131 4.592741 2.151225 41 H 4.922444 7.179338 6.343258 9.898871 6.998041 42 H 7.647153 10.039745 9.650668 14.029612 10.662659 43 H 6.495646 8.711755 8.641521 13.654634 9.862272 44 H 3.311219 5.000358 4.909755 9.819291 6.040800 45 H 2.550483 3.872262 3.483729 8.061218 4.417804 46 H 2.769450 4.829591 4.198932 8.572248 5.086397 47 H 2.706153 4.528848 4.410084 9.421728 5.580223 48 H 3.436933 5.724627 5.407056 10.238789 6.523288 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135178 9.084578 7.952260 6.727888 27 C 8.790860 9.711107 9.464997 8.220641 7.118761 28 C 10.172864 11.097160 10.833275 9.571435 8.491092 29 C 10.905123 11.928074 11.792977 10.589131 9.429110 30 C 10.354284 11.473501 11.499153 10.390522 9.145211 31 C 8.991322 10.131044 10.212095 9.151718 7.876543 32 H 8.198332 8.665409 8.301367 7.399594 6.855130 33 H 9.182956 10.160190 10.179495 9.207311 8.121690 34 H 5.220253 6.102969 5.918366 4.760075 3.568233 35 H 6.804280 8.074187 8.403870 7.536914 6.159290 36 H 2.896344 4.224356 5.272853 5.299236 4.308835 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374187 9.180720 8.801676 7.503177 6.501715 42 H 11.984900 12.998834 12.838194 11.615756 10.476042 43 H 11.063167 12.234113 12.345398 11.285972 10.009281 44 H 7.054450 8.212578 8.499073 7.681169 6.430775 45 H 5.433918 6.517345 6.757885 5.972204 4.769763 46 H 6.425306 7.412892 7.310904 6.169699 4.946540 47 H 6.747968 7.903279 8.084961 7.144544 5.844132 48 H 7.818308 8.921425 8.936414 7.832583 6.554015 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396147 2.380957 2.722899 2.394909 1.385405 32 H 5.537258 5.464228 6.237346 7.004644 7.062267 33 H 3.051228 3.543205 3.909858 3.882654 3.427757 34 H 3.193136 3.608164 4.994422 5.877579 5.634988 35 H 2.744682 4.028272 4.983603 5.036538 4.080093 36 H 7.272589 8.323489 9.604784 10.001239 9.152337 37 H 8.399239 9.240586 10.604981 11.222103 10.548897 38 H 10.126302 10.747081 12.133838 12.933721 12.432617 39 H 8.167160 8.252751 9.555730 10.668694 10.610680 40 H 5.880057 6.155105 7.511230 8.503392 8.313021 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147820 1.083771 2.164597 43 H 3.412666 3.872536 3.381542 2.164677 1.084080 44 H 2.756733 4.000301 4.935484 4.990932 4.059581 45 H 3.457067 4.466210 5.687606 6.118059 5.427606 46 H 3.345099 3.699093 4.806612 5.519443 5.288572 47 H 4.009625 4.741223 5.672778 6.003961 5.443985 48 H 2.664966 3.189643 3.957036 4.293468 3.912917 31 32 33 34 35 31 C 0.000000 32 H 6.375505 0.000000 33 H 2.973790 4.159594 0.000000 34 H 4.432873 4.956539 4.914097 0.000000 35 H 2.805892 7.122039 4.717893 3.519252 0.000000 36 H 7.787437 8.815801 8.461071 5.303738 5.182122 37 H 9.167822 8.729575 9.401754 5.771831 6.822206 38 H 11.076200 9.495812 11.042610 7.141200 8.947755 39 H 9.444608 7.359423 9.447168 5.013060 8.073645 40 H 7.098990 6.349362 7.460026 2.717328 5.609437 41 H 3.369717 5.122901 4.128367 3.168999 4.516675 42 H 3.389270 7.759995 4.642383 6.931226 6.044504 43 H 2.136034 7.854391 3.939162 6.555806 4.551337 44 H 2.821318 5.163234 2.714170 3.610495 2.564787 45 H 4.109979 4.602626 3.809672 2.499527 3.088335 46 H 4.285958 7.341194 6.183506 2.652689 3.059901 47 H 4.445718 8.558997 6.763256 3.918259 2.516465 48 H 3.106277 7.785707 5.646367 3.738574 2.476417 36 37 38 39 40 36 H 0.000000 37 H 2.229987 0.000000 38 H 4.671660 2.457847 0.000000 39 H 6.322447 4.957510 4.302429 0.000000 40 H 4.794194 4.299040 4.957659 2.474301 0.000000 41 H 8.255262 8.934919 10.239083 7.430301 5.488425 42 H 11.064654 12.305153 14.008915 11.656882 9.532549 43 H 9.639752 11.172556 13.160207 11.560804 9.223195 44 H 5.871960 7.101159 9.046197 8.177885 5.946944 45 H 4.768135 5.600750 7.373702 6.505257 4.387978 46 H 5.851103 6.848712 8.429578 6.410264 4.094338 47 H 5.432415 6.912626 8.817647 7.581228 5.221608 48 H 6.728992 8.089110 9.905007 8.107845 5.730530 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483235 5.988706 4.535305 0.000000 45 H 4.534609 7.173661 6.082564 1.773231 0.000000 46 H 3.530200 6.484317 6.125636 4.746570 4.370153 47 H 4.906262 6.926890 6.029327 4.904031 4.842029 48 H 3.533062 5.199055 4.622398 4.430387 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372066 0.0717521 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6660712865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000025 -0.000005 0.000002 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2199 1149. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 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 0.000000175 -0.000002247 -0.000000342 2 9 -0.000001111 -0.000000512 0.000000387 3 9 -0.000000105 0.000002747 0.000000353 4 8 0.000000147 0.000000672 -0.000000129 5 7 -0.000001339 0.000000671 0.000000443 6 7 -0.000001072 0.000000677 0.000000856 7 7 -0.000001926 0.000001015 0.000000871 8 7 0.000000388 -0.000000878 -0.000000461 9 7 0.000001935 -0.000000087 -0.000001126 10 6 -0.000002052 0.000002029 0.000001528 11 6 -0.000002328 0.000001303 0.000001674 12 6 -0.000001073 -0.000000313 0.000000522 13 6 -0.000000458 0.000000508 0.000000182 14 6 0.000000282 -0.000000636 -0.000000105 15 6 0.000000867 -0.000000253 -0.000000456 16 6 0.000000443 -0.000001115 -0.000000367 17 6 0.000000442 -0.000002100 -0.000000510 18 6 0.000000783 -0.000001376 -0.000000386 19 6 0.000001865 -0.000000314 -0.000000897 20 6 0.000000950 -0.000001074 -0.000000645 21 6 0.000000984 -0.000001676 -0.000000755 22 6 0.000001252 -0.000001403 -0.000000901 23 6 0.000001464 -0.000000574 -0.000000868 24 6 0.000001366 0.000000034 -0.000000766 25 6 0.000001203 -0.000000228 -0.000000655 26 6 -0.000000218 0.000000509 0.000000287 27 6 -0.000000167 0.000001445 0.000000271 28 6 -0.000000699 0.000002005 0.000000567 29 6 -0.000000635 0.000001502 0.000000540 30 6 -0.000001041 0.000000708 0.000000723 31 6 -0.000001051 0.000000414 0.000000444 32 1 -0.000001852 0.000001961 0.000001223 33 1 -0.000002047 0.000000881 0.000001168 34 1 0.000000298 0.000000397 -0.000000136 35 1 -0.000000109 -0.000001054 -0.000000052 36 1 0.000000523 -0.000002732 -0.000000531 37 1 0.000000744 -0.000002295 -0.000000644 38 1 0.000001229 -0.000001854 -0.000000836 39 1 0.000001717 0.000000643 -0.000000829 40 1 0.000001217 0.000000199 -0.000000643 41 1 0.000000063 0.000001831 0.000000204 42 1 -0.000000975 0.000001906 0.000000764 43 1 -0.000001394 0.000000389 0.000000774 44 1 -0.000001294 -0.000000553 0.000000689 45 1 -0.000000810 -0.000000373 0.000000493 46 1 0.000001289 0.000000116 -0.000000648 47 1 0.000001277 -0.000000867 -0.000000788 48 1 0.000000854 -0.000000045 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002747 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000072 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= -2.82D-11 DEPred=-8.88D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 9.38D-05 DXMaxT set to 9.74D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00153 0.00251 0.00326 0.00375 0.00738 Eigenvalues --- 0.00923 0.00960 0.01187 0.01268 0.01627 Eigenvalues --- 0.01638 0.01805 0.01882 0.02041 0.02047 Eigenvalues --- 0.02122 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02180 0.02189 0.02208 0.02215 0.02216 Eigenvalues --- 0.02231 0.02237 0.02255 0.02259 0.02273 Eigenvalues --- 0.02347 0.02433 0.02474 0.03340 0.03787 Eigenvalues --- 0.04473 0.04670 0.04934 0.05034 0.05387 Eigenvalues --- 0.05573 0.05648 0.05942 0.06629 0.06757 Eigenvalues --- 0.07587 0.08391 0.08882 0.09611 0.12743 Eigenvalues --- 0.15194 0.15707 0.15881 0.15980 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16020 0.16038 0.16192 0.16455 0.16859 Eigenvalues --- 0.19167 0.19599 0.20543 0.22032 0.22284 Eigenvalues --- 0.22702 0.22992 0.23283 0.23417 0.24151 Eigenvalues --- 0.24504 0.24686 0.24833 0.24958 0.24993 Eigenvalues --- 0.25074 0.25275 0.25976 0.26093 0.26504 Eigenvalues --- 0.28413 0.29516 0.29871 0.30048 0.31216 Eigenvalues --- 0.33600 0.33961 0.34207 0.34499 0.34538 Eigenvalues --- 0.34596 0.34746 0.34948 0.35299 0.35380 Eigenvalues --- 0.35396 0.35468 0.35486 0.35514 0.35609 Eigenvalues --- 0.35709 0.36013 0.36383 0.37134 0.38382 Eigenvalues --- 0.39308 0.39541 0.41581 0.41927 0.42274 Eigenvalues --- 0.43038 0.43667 0.45202 0.45300 0.46427 Eigenvalues --- 0.46543 0.46765 0.46963 0.47183 0.47556 Eigenvalues --- 0.47901 0.49265 0.49591 0.49961 0.51401 Eigenvalues --- 0.52202 0.53386 0.53633 0.55454 0.58648 Eigenvalues --- 0.64196 0.67358 1.22889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.93668402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53437947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 -0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 0.00000 0.00000 0.00000 0.00000 2.87262 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 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62060 -0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10351 -0.00000 0.00000 0.00000 0.00000 2.10351 A5 2.26208 -0.00000 0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 -0.00000 0.00000 0.00000 0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 2.20984 -0.00000 0.00000 -0.00000 -0.00000 2.20984 A15 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 -0.00000 0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A23 1.86378 -0.00000 0.00000 -0.00000 -0.00000 1.86378 A24 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A25 1.91192 0.00000 0.00000 0.00000 0.00000 1.91193 A26 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A27 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 -0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88547 -0.00000 0.00000 0.00000 0.00000 1.88547 A33 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 A34 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A35 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A36 1.89480 0.00000 0.00000 -0.00000 -0.00000 1.89480 A37 1.88988 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 -0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 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2.09950 A59 2.08721 -0.00000 0.00000 -0.00000 -0.00000 2.08721 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A62 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A63 2.11026 -0.00000 0.00000 -0.00000 -0.00000 2.11026 A64 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A66 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10354 A67 2.13636 0.00000 0.00000 0.00000 0.00000 2.13636 A68 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 A69 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A70 2.08809 -0.00000 0.00000 -0.00000 -0.00000 2.08809 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A73 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A77 2.12109 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.089160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936794 8.034999 6.704504 2 9 0 -2.023456 10.801046 2.880058 3 9 0 2.345280 9.520309 -0.076652 4 8 0 1.115327 8.395894 4.412801 5 7 0 1.136694 11.175583 5.043782 6 7 0 2.199119 10.906172 5.847114 7 7 0 2.701058 12.568815 4.375624 8 7 0 -0.473038 7.343653 6.499076 9 7 0 3.681921 4.163803 12.059842 10 6 0 3.099425 11.771735 5.401951 11 6 0 1.460934 12.157458 4.175134 12 6 0 -0.068515 10.382250 5.129826 13 6 0 -0.037853 9.165708 4.169816 14 6 0 -1.324464 8.302666 4.377516 15 6 0 -1.316243 7.079949 3.460129 16 6 0 -1.447697 7.873810 5.809631 17 6 0 -2.167959 7.342350 8.069755 18 6 0 -0.856841 7.038216 7.787745 19 6 0 2.910420 4.656287 11.332881 20 6 0 0.107946 6.432738 8.707140 21 6 0 -0.194375 6.255879 10.066597 22 6 0 0.717598 5.674670 10.929424 23 6 0 1.968193 5.255155 10.448109 24 6 0 2.283184 5.431107 9.092534 25 6 0 1.361708 6.012770 8.237651 26 6 0 0.054773 9.653789 2.733160 27 6 0 1.168061 9.345049 1.949949 28 6 0 1.260242 9.832916 0.655115 29 6 0 0.277553 10.631124 0.088813 30 6 0 -0.837524 10.946283 0.858032 31 6 0 -0.927430 10.457421 2.151198 32 1 0 4.083868 11.831631 5.845164 33 1 0 0.766719 12.536254 3.436377 34 1 0 0.999885 7.991241 5.290271 35 1 0 -2.190029 8.926856 4.135198 36 1 0 -2.716634 7.183984 8.986948 37 1 0 -1.151449 6.586366 10.458645 38 1 0 0.474965 5.544667 11.978727 39 1 0 3.249351 5.108225 8.719404 40 1 0 1.603839 6.143066 7.188535 41 1 0 1.959713 8.732683 2.362555 42 1 0 0.387100 10.994923 -0.926179 43 1 0 -1.636698 11.567318 0.469618 44 1 0 -0.929749 11.019779 4.915909 45 1 0 -0.142093 10.036038 6.163386 46 1 0 -0.427860 6.472967 3.649212 47 1 0 -2.201593 6.462192 3.627373 48 1 0 -1.305941 7.385215 2.410558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807451 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669243 4.240992 4.788766 0.000000 5 N 5.405050 3.848185 5.515383 2.850486 0.000000 6 N 5.946121 5.161842 6.085472 3.087613 1.358923 7 N 7.600299 5.261440 5.407654 4.464212 2.198810 8 N 2.567149 5.239719 7.478031 2.825360 4.403727 9 N 9.352710 12.683562 13.333164 9.109075 10.240525 10 C 7.217740 5.791898 5.970991 4.038733 2.082305 11 C 6.537002 3.957025 5.080777 3.784877 1.350466 12 C 4.026937 3.009757 5.803168 2.420995 1.445444 13 C 4.013353 2.877572 4.882372 1.407651 2.486559 14 C 2.843612 2.995475 5.898244 2.441826 3.841206 15 C 3.750237 3.831865 5.645434 2.924351 5.029819 16 C 1.744761 4.181220 7.193466 2.965265 4.262312 17 C 1.713120 6.238302 9.564349 5.026254 5.896687 18 C 2.548174 6.293272 8.846644 4.137993 5.349890 19 C 8.187031 11.556444 12.415938 8.068118 9.230390 20 C 3.980984 7.588140 9.575685 4.828058 6.080551 21 C 4.689328 8.697725 10.954079 6.185499 7.155690 22 C 6.064295 9.929017 11.771660 7.073162 8.066998 23 C 6.767644 10.196350 11.362408 6.856862 8.059132 24 C 6.303262 9.272446 10.039891 5.661604 7.120804 25 C 4.991700 7.942967 9.077328 4.513254 6.075037 26 C 5.228912 2.378405 3.627573 2.351226 2.970755 27 C 6.416530 3.629161 2.350249 2.639946 3.594947 28 C 7.579098 4.082930 1.345553 4.025697 4.591124 29 C 7.799953 3.621404 2.353037 4.939129 5.058288 30 C 6.860302 2.348642 3.610717 4.791085 4.633640 31 C 5.535185 1.360363 4.068430 3.679348 3.625384 32 H 8.027613 6.866831 6.590357 4.761112 3.123852 33 H 6.682661 3.332494 4.891743 4.268198 2.138237 34 H 4.183230 4.779615 5.740383 0.973152 3.196796 35 H 2.820355 2.261793 6.217789 3.359220 4.116963 36 H 2.445863 7.131461 10.640970 6.088963 6.806583 37 H 4.402223 8.715440 11.481620 6.705587 7.457698 38 H 6.757165 10.800806 12.831055 8.110660 8.957599 39 H 7.134018 9.711264 9.882025 5.823200 7.401781 40 H 4.942777 7.308694 8.046020 3.608126 5.490393 41 H 6.581419 4.517917 2.592054 2.242749 3.719422 42 H 8.833841 4.509525 2.594349 5.982472 6.019549 43 H 7.282948 2.558706 4.510522 5.760231 5.363593 44 H 4.016990 2.321363 6.156289 3.364555 2.076250 45 H 3.479557 3.860700 6.737290 2.708455 2.046307 46 H 4.250824 4.676515 5.555057 2.581113 5.148520 47 H 3.533126 4.406343 6.614071 3.918936 5.946968 48 H 4.638952 3.521811 4.906757 3.300452 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500780 6.471959 0.000000 9 N 9.287423 11.430377 7.635264 0.000000 10 C 1.325866 1.359183 5.794315 10.126572 0.000000 11 C 2.214983 1.321862 5.684512 11.445520 2.082910 12 C 2.435397 3.608382 3.357314 10.037927 3.469951 13 C 3.293415 4.373228 2.989101 10.055262 4.260521 14 C 4.620995 5.865565 2.479042 10.060428 5.714429 15 C 5.717993 6.863271 3.164764 10.365357 6.729164 16 C 4.742983 6.427411 1.306278 8.896195 6.003027 17 C 6.059070 8.041757 2.310798 7.761768 7.381190 18 C 5.297738 7.408694 1.378863 6.863922 6.614398 19 C 8.346295 10.538280 6.483471 1.168857 9.265056 20 C 5.706519 7.945923 2.458221 5.400183 6.955437 21 C 6.719976 8.979079 3.740068 4.834819 7.939314 22 C 7.442673 9.716771 4.881710 3.513940 8.567395 23 C 7.290849 9.534243 5.090805 2.593376 8.319207 24 C 6.365231 8.565672 4.240356 3.516737 7.381749 25 C 5.510110 7.725985 2.856604 4.838513 6.650304 26 C 3.982887 4.265898 4.449431 11.414164 4.569250 27 C 4.322971 4.315859 5.233866 11.635065 4.640613 28 C 5.384257 4.837693 6.584267 12.964227 5.447390 29 C 6.076685 5.291953 7.243089 14.025744 6.123185 30 C 5.840698 5.246677 6.703221 13.853085 6.068619 31 C 4.861737 4.750998 5.367129 12.610986 5.339511 32 H 2.099704 2.148291 6.429226 9.878227 1.081275 33 H 3.243546 2.150561 6.154692 12.367720 3.144755 34 H 3.200790 4.968374 2.012482 8.226159 4.325814 35 H 5.110085 6.102819 3.323027 10.952920 6.138104 36 H 6.919384 8.922562 3.353912 7.713992 8.229594 37 H 7.152150 9.361338 4.088020 5.638626 8.398103 38 H 8.325571 10.587792 5.844796 3.492554 9.429643 39 H 6.555092 8.650402 4.876800 3.498225 7.445156 40 H 4.984069 7.099760 2.496033 5.653808 6.091845 41 H 4.113820 4.395218 4.995848 10.857166 4.446651 42 H 7.012046 5.995052 8.319016 15.038510 6.928591 43 H 6.638378 5.922500 7.453041 14.745611 6.841093 44 H 3.266476 3.984242 4.028512 10.922806 4.127459 45 H 2.517625 4.206490 2.733341 9.158298 3.754978 46 H 5.602241 6.890367 2.980246 9.641641 6.602331 47 H 6.636451 7.866810 3.465769 10.535885 7.709810 48 H 6.040902 6.840119 4.172701 11.329825 6.899075 11 12 13 14 15 11 C 0.000000 12 C 2.530220 0.000000 13 C 3.346185 1.550010 0.000000 14 C 4.760128 2.543235 1.563121 0.000000 15 C 5.831384 3.905112 2.547220 1.528628 0.000000 16 C 5.429673 2.942201 2.519058 1.500019 2.483476 17 C 7.177897 4.721424 4.803281 3.907214 4.694990 18 C 6.680545 4.343795 4.276257 3.667038 4.352132 19 C 10.469093 8.952016 8.963074 8.922299 9.258458 20 C 7.425771 5.331694 5.298838 4.928901 5.475246 21 C 8.501648 6.435409 6.577510 6.150779 6.751526 22 C 9.391460 7.510966 7.645283 7.348733 7.867762 23 C 9.340734 7.662859 7.663785 7.548577 7.934057 24 C 8.372618 6.763680 6.600577 6.594875 6.884660 25 C 7.366891 5.549457 5.333580 5.230658 5.579876 26 C 3.213244 2.507959 1.520126 2.536086 3.005465 27 C 3.598175 3.566023 2.532627 3.632124 3.685524 28 C 4.223068 4.700042 3.805699 4.783162 4.699490 29 C 4.519746 5.059003 4.347587 5.136258 5.149447 30 C 4.213433 4.376954 3.844195 4.428610 4.684935 31 C 3.562405 3.100905 2.556304 3.123635 3.643047 32 H 3.126492 4.455861 5.186764 6.622510 7.578131 33 H 1.082211 2.864458 3.542012 4.814775 5.840425 34 H 4.337448 2.623765 1.926575 2.516487 3.089389 35 H 4.875235 2.758310 2.165666 1.094319 2.151810 36 H 8.083383 5.667348 5.857291 4.943324 5.702425 37 H 8.794551 6.631575 6.887849 6.321056 7.017835 38 H 10.276051 8.402680 8.622878 8.283895 8.839233 39 H 8.575577 7.190872 6.925867 7.069387 7.238254 40 H 6.728589 5.000573 4.576481 4.597897 4.827592 41 H 3.906828 3.806910 2.728365 3.876958 3.829895 42 H 5.341161 6.103945 5.431002 6.189256 6.121119 43 H 4.865638 5.057778 4.692068 5.101677 5.402067 44 H 2.749259 1.092670 2.188541 2.797922 4.217930 45 H 3.320130 1.092485 2.177765 2.755342 4.174289 46 H 6.013117 4.195693 2.770197 2.163822 1.092430 47 H 6.793394 4.708953 3.504999 2.172422 1.092446 48 H 5.791686 4.231768 2.805921 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695070 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451193 2.425879 23 C 6.327807 5.207754 4.270557 1.424519 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225956 5.763774 10.348185 6.787225 27 C 4.889159 7.252024 6.595572 10.632954 7.434044 28 C 6.143294 8.540045 7.947754 11.980620 8.816127 29 C 6.580807 8.971733 8.571429 13.002297 9.588053 30 C 5.859243 8.171129 7.955771 12.780203 9.103543 31 C 4.508864 6.802345 6.592921 11.518921 7.762116 32 H 6.801751 8.011728 7.152696 9.109202 7.290192 33 H 5.681052 7.553620 7.197137 11.359758 8.091219 34 H 2.504832 4.264015 3.254699 7.161368 3.859984 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599726 2.936140 37 H 4.833075 2.703997 2.724824 4.581295 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178795 5.895813 4.631810 2.673833 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922443 7.179334 6.343255 9.898869 6.998039 42 H 7.647154 10.039744 9.650668 14.029611 10.662659 43 H 6.495649 8.711755 8.641523 13.654637 9.862274 44 H 3.311212 5.000339 4.909746 9.819290 6.040794 45 H 2.550485 3.872251 3.483726 8.061218 4.417802 46 H 2.769448 4.829594 4.198928 8.572235 5.086388 47 H 2.706155 4.528860 4.410086 9.421721 5.580222 48 H 3.436934 5.724633 5.407054 10.238779 6.523283 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086233 9.135177 9.084579 7.952264 6.727891 27 C 8.790857 9.711105 9.464996 8.220642 7.118762 28 C 10.172861 11.097157 10.833273 9.571436 8.491093 29 C 10.905121 11.928073 11.792977 10.589133 9.429112 30 C 10.354284 11.473501 11.499155 10.390525 9.145215 31 C 8.991322 10.131045 10.212098 9.151723 7.876547 32 H 8.198345 8.665427 8.301398 7.399634 6.855165 33 H 9.182953 10.160192 10.179505 9.207329 8.121705 34 H 5.220252 6.102969 5.918368 4.760079 3.568237 35 H 6.804281 8.074188 8.403870 7.536914 6.159290 36 H 2.896345 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374182 9.180715 8.801673 7.503177 6.501715 42 H 11.984898 12.998832 12.838194 11.615757 10.476044 43 H 11.063168 12.234114 12.345401 11.285976 10.009285 44 H 7.054438 8.212569 8.499070 7.681171 6.430777 45 H 5.433911 6.517339 6.757884 5.972208 4.769767 46 H 6.425300 7.412884 7.310892 6.169684 4.946525 47 H 6.747970 7.903279 8.084955 7.144533 5.844122 48 H 7.818306 8.921420 8.936405 7.832571 6.554004 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537253 5.464222 6.237334 7.004629 7.062254 33 H 3.051227 3.543210 3.909862 3.882653 3.427750 34 H 3.193136 3.608161 4.994419 5.877577 5.634988 35 H 2.744682 4.028271 4.983602 5.036539 4.080095 36 H 7.272585 8.323486 9.604782 10.001237 9.152335 37 H 8.399236 9.240582 10.604977 11.222100 10.548895 38 H 10.126300 10.747077 12.133834 12.933719 12.432617 39 H 8.167165 8.252754 9.555732 10.668697 10.610685 40 H 5.880063 6.155109 7.511233 8.503396 8.313027 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756738 4.000306 4.935491 4.990941 4.059591 45 H 3.457068 4.466209 5.687605 6.118061 5.427610 46 H 3.345103 3.699096 4.806616 5.519449 5.288579 47 H 4.009625 4.741221 5.672777 6.003962 5.443988 48 H 2.664966 3.189639 3.957034 4.293470 3.912922 31 32 33 34 35 31 C 0.000000 32 H 6.375496 0.000000 33 H 2.973782 4.159594 0.000000 34 H 4.432874 4.956556 4.914105 0.000000 35 H 2.805894 7.122042 4.717888 3.519250 0.000000 36 H 7.787434 8.815796 8.461051 5.303735 5.182123 37 H 9.167820 8.729579 9.401744 5.771828 6.822208 38 H 11.076200 9.495825 11.042607 7.141198 8.947757 39 H 9.444614 7.359474 9.447193 5.013066 8.073645 40 H 7.098996 6.349406 7.460047 2.717336 5.609437 41 H 3.369717 5.122897 4.128375 3.168995 4.516672 42 H 3.389270 7.759979 4.642382 6.931224 6.044505 43 H 2.136034 7.854377 3.939151 6.555806 4.551339 44 H 2.821326 5.163233 2.714170 3.610495 2.564789 45 H 4.109985 4.602626 3.809672 2.499527 3.088345 46 H 4.285964 7.341197 6.183508 2.652676 3.059901 47 H 4.445721 8.559001 6.763253 3.918250 2.516464 48 H 3.106282 7.785703 5.646364 3.738563 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229988 0.000000 38 H 4.671660 2.457847 0.000000 39 H 6.322447 4.957509 4.302428 0.000000 40 H 4.794194 4.299040 4.957659 2.474301 0.000000 41 H 8.255258 8.934914 10.239077 7.430302 5.488428 42 H 11.064652 12.305150 14.008912 11.656885 9.532552 43 H 9.639750 11.172556 13.160207 11.560810 9.223200 44 H 5.871937 7.101142 9.046186 8.177892 5.946951 45 H 4.768121 5.600740 7.373695 6.505264 4.387988 46 H 5.851108 6.848710 8.429571 6.410246 4.094319 47 H 5.432430 6.912634 8.817649 7.581214 5.221593 48 H 6.729001 8.089111 9.905004 8.107830 5.730516 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483238 5.988715 4.535315 0.000000 45 H 4.534605 7.173663 6.082570 1.773231 0.000000 46 H 3.530200 6.484323 6.125644 4.746569 4.370151 47 H 4.906258 6.926891 6.029331 4.904030 4.842033 48 H 3.533055 5.199058 4.622406 4.430391 4.739739 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372067 0.0717520 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6659517969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000007 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3485 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2199 1149. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000002108 -0.000000251 2 9 -0.000001005 -0.000000612 0.000000597 3 9 -0.000000116 0.000002716 0.000000364 4 8 0.000000312 0.000000628 0.000000096 5 7 -0.000001605 0.000000796 0.000000757 6 7 -0.000001353 0.000001117 0.000001069 7 7 -0.000002316 0.000002200 0.000001933 8 7 0.000000593 -0.000000634 -0.000000421 9 7 0.000001924 -0.000000059 -0.000001137 10 6 -0.000001589 0.000001108 0.000000607 11 6 -0.000001765 0.000000476 0.000000903 12 6 -0.000001068 -0.000000308 0.000000487 13 6 -0.000000378 0.000000327 0.000000188 14 6 0.000000241 -0.000000601 -0.000000219 15 6 0.000000952 -0.000000322 -0.000000498 16 6 0.000000435 -0.000001213 -0.000000286 17 6 0.000000468 -0.000002153 -0.000000590 18 6 0.000000609 -0.000001384 -0.000000507 19 6 0.000002037 -0.000000470 -0.000000737 20 6 0.000000935 -0.000001077 -0.000000644 21 6 0.000000951 -0.000001649 -0.000000748 22 6 0.000001113 -0.000001342 -0.000000816 23 6 0.000001394 -0.000000518 -0.000000928 24 6 0.000001489 0.000000032 -0.000000918 25 6 0.000001195 -0.000000235 -0.000000689 26 6 -0.000000511 0.000000684 0.000000331 27 6 -0.000000162 0.000001466 0.000000280 28 6 -0.000000571 0.000002004 0.000000526 29 6 -0.000000764 0.000001552 0.000000575 30 6 -0.000001017 0.000000681 0.000000646 31 6 -0.000000945 0.000000315 0.000000540 32 1 -0.000001859 0.000001977 0.000001222 33 1 -0.000002082 0.000000842 0.000001165 34 1 0.000000323 0.000000429 -0.000000084 35 1 -0.000000212 -0.000000959 -0.000000045 36 1 0.000000534 -0.000002738 -0.000000612 37 1 0.000000746 -0.000002310 -0.000000656 38 1 0.000001235 -0.000001863 -0.000000836 39 1 0.000001727 0.000000637 -0.000000821 40 1 0.000001223 0.000000189 -0.000000627 41 1 0.000000080 0.000001830 0.000000152 42 1 -0.000000969 0.000001918 0.000000746 43 1 -0.000001378 0.000000382 0.000000780 44 1 -0.000001425 -0.000000478 0.000000594 45 1 -0.000000900 -0.000000505 0.000000414 46 1 0.000001231 0.000000124 -0.000000676 47 1 0.000001239 -0.000000880 -0.000000766 48 1 0.000000836 -0.000000011 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002738 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000068 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= 2.59D-11 DEPred=-1.09D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00154 0.00236 0.00317 0.00386 0.00741 Eigenvalues --- 0.00919 0.00959 0.01189 0.01266 0.01629 Eigenvalues --- 0.01639 0.01805 0.01882 0.02041 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02179 0.02191 0.02208 0.02215 0.02218 Eigenvalues --- 0.02232 0.02237 0.02255 0.02259 0.02274 Eigenvalues --- 0.02352 0.02431 0.02473 0.03339 0.03975 Eigenvalues --- 0.04469 0.04675 0.04961 0.05033 0.05364 Eigenvalues --- 0.05571 0.05648 0.05943 0.06624 0.06757 Eigenvalues --- 0.07584 0.08392 0.08865 0.09589 0.12745 Eigenvalues --- 0.15270 0.15702 0.15873 0.15980 0.15995 Eigenvalues --- 0.15996 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16020 0.16039 0.16195 0.16470 0.16891 Eigenvalues --- 0.19169 0.19553 0.20559 0.22033 0.22258 Eigenvalues --- 0.22688 0.22984 0.23289 0.23421 0.24151 Eigenvalues --- 0.24505 0.24721 0.24852 0.24971 0.24994 Eigenvalues --- 0.25085 0.25271 0.25959 0.26092 0.26492 Eigenvalues --- 0.28302 0.29529 0.29888 0.30026 0.31373 Eigenvalues --- 0.33589 0.33926 0.34225 0.34498 0.34539 Eigenvalues --- 0.34597 0.34768 0.34953 0.35300 0.35388 Eigenvalues --- 0.35394 0.35470 0.35485 0.35516 0.35611 Eigenvalues --- 0.35713 0.36013 0.36395 0.37179 0.38383 Eigenvalues --- 0.39095 0.39456 0.41582 0.42081 0.42275 Eigenvalues --- 0.43011 0.43655 0.45200 0.45339 0.46457 Eigenvalues --- 0.46548 0.46764 0.46972 0.47203 0.47553 Eigenvalues --- 0.47907 0.49335 0.49608 0.50043 0.51430 Eigenvalues --- 0.52144 0.53416 0.53689 0.55430 0.58571 Eigenvalues --- 0.64213 0.66998 1.22837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.60295615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53651926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 -0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 0.00000 0.00000 0.00000 0.00000 2.65085 R40 2.61730 0.00000 0.00000 0.00000 0.00000 2.61731 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 -0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A1 1.55916 -0.00000 0.00000 -0.00000 -0.00000 1.55916 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86071 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.089914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936793 8.035001 6.704504 2 9 0 -2.023457 10.801042 2.880059 3 9 0 2.345277 9.520310 -0.076655 4 8 0 1.115328 8.395897 4.412802 5 7 0 1.136693 11.175583 5.043784 6 7 0 2.199113 10.906171 5.847123 7 7 0 2.701064 12.568812 4.375636 8 7 0 -0.473037 7.343656 6.499076 9 7 0 3.681922 4.163803 12.059841 10 6 0 3.099425 11.771729 5.401962 11 6 0 1.460942 12.157454 4.175135 12 6 0 -0.068517 10.382252 5.129822 13 6 0 -0.037853 9.165709 4.169815 14 6 0 -1.324463 8.302667 4.377516 15 6 0 -1.316243 7.079949 3.460129 16 6 0 -1.447696 7.873812 5.809630 17 6 0 -2.167958 7.342351 8.069754 18 6 0 -0.856840 7.038217 7.787744 19 6 0 2.910421 4.656288 11.332880 20 6 0 0.107947 6.432739 8.707139 21 6 0 -0.194374 6.255881 10.066597 22 6 0 0.717599 5.674672 10.929423 23 6 0 1.968194 5.255156 10.448108 24 6 0 2.283185 5.431107 9.092533 25 6 0 1.361709 6.012771 8.237650 26 6 0 0.054772 9.653788 2.733159 27 6 0 1.168060 9.345049 1.949947 28 6 0 1.260239 9.832916 0.655113 29 6 0 0.277548 10.631122 0.088811 30 6 0 -0.837528 10.946280 0.858031 31 6 0 -0.927432 10.457419 2.151197 32 1 0 4.083865 11.831624 5.845182 33 1 0 0.766733 12.536250 3.436373 34 1 0 0.999887 7.991246 5.290273 35 1 0 -2.190029 8.926856 4.135198 36 1 0 -2.716634 7.183983 8.986947 37 1 0 -1.151447 6.586368 10.458644 38 1 0 0.474966 5.544668 11.978727 39 1 0 3.249352 5.108225 8.719402 40 1 0 1.603840 6.143067 7.188533 41 1 0 1.959714 8.732685 2.362552 42 1 0 0.387095 10.994921 -0.926181 43 1 0 -1.636703 11.567314 0.469618 44 1 0 -0.929749 11.019783 4.915900 45 1 0 -0.142101 10.036042 6.163383 46 1 0 -0.427858 6.472968 3.649209 47 1 0 -2.201591 6.462191 3.627375 48 1 0 -1.305944 7.385215 2.410558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807446 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669243 4.240990 4.788768 0.000000 5 N 5.405047 3.848186 5.515387 2.850482 0.000000 6 N 5.946112 5.161843 6.085484 3.087611 1.358923 7 N 7.600296 5.261451 5.407665 4.464209 2.198810 8 N 2.567149 5.239714 7.478031 2.825359 4.403723 9 N 9.352711 12.683560 13.333167 9.109074 10.240523 10 C 7.217733 5.791904 5.971003 4.038728 2.082305 11 C 6.537002 3.957034 5.080777 3.784871 1.350466 12 C 4.026936 3.009752 5.803167 2.420995 1.445445 13 C 4.013352 2.877570 4.882372 1.407651 2.486558 14 C 2.843611 2.995471 5.898244 2.441827 3.841205 15 C 3.750237 3.831862 5.645434 2.924353 5.029818 16 C 1.744761 4.181216 7.193466 2.965264 4.262309 17 C 1.713120 6.238298 9.564349 5.026254 5.896684 18 C 2.548174 6.293268 8.846644 4.137992 5.349887 19 C 8.187031 11.556442 12.415941 8.068117 9.230388 20 C 3.980984 7.588136 9.575686 4.828057 6.080547 21 C 4.689328 8.697721 10.954080 6.185498 7.155687 22 C 6.064295 9.929014 11.771662 7.073161 8.066995 23 C 6.767644 10.196347 11.362410 6.856862 8.059130 24 C 6.303262 9.272443 10.039893 5.661603 7.120802 25 C 4.991700 7.942964 9.077329 4.513253 6.075035 26 C 5.228911 2.378405 3.627573 2.351227 2.970757 27 C 6.416529 3.629161 2.350250 2.639947 3.594949 28 C 7.579097 4.082930 1.345553 4.025699 4.591127 29 C 7.799950 3.621404 2.353037 4.939130 5.058292 30 C 6.860299 2.348642 3.610717 4.791085 4.633644 31 C 5.535182 1.360363 4.068430 3.679348 3.625387 32 H 8.027603 6.866837 6.590374 4.761108 3.123852 33 H 6.682666 3.332506 4.891734 4.268192 2.138237 34 H 4.183230 4.779613 5.740386 0.973152 3.196791 35 H 2.820354 2.261789 6.217788 3.359221 4.116963 36 H 2.445863 7.131457 10.640970 6.088963 6.806580 37 H 4.402223 8.715436 11.481621 6.705585 7.457694 38 H 6.757165 10.800802 12.831057 8.110659 8.957595 39 H 7.134018 9.711262 9.882028 5.823199 7.401779 40 H 4.942777 7.308691 8.046022 3.608126 5.490391 41 H 6.581419 4.517916 2.592054 2.242752 3.719424 42 H 8.833839 4.509525 2.594350 5.982474 6.019553 43 H 7.282944 2.558707 4.510522 5.760231 5.363597 44 H 4.016995 2.321356 6.156283 3.364555 2.076250 45 H 3.479551 3.860692 6.737292 2.708457 2.046307 46 H 4.250826 4.676510 5.555055 2.581114 5.148519 47 H 3.533126 4.406341 6.614071 3.918937 5.946968 48 H 4.638950 3.521808 4.906758 3.300457 5.221805 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500772 6.471953 0.000000 9 N 9.287417 11.430366 7.635264 0.000000 10 C 1.325866 1.359183 5.794305 10.126559 0.000000 11 C 2.214983 1.321862 5.684508 11.445515 2.082910 12 C 2.435397 3.608383 3.357314 10.037931 3.469952 13 C 3.293416 4.373230 2.989100 10.055262 4.260521 14 C 4.620993 5.865567 2.479042 10.060428 5.714427 15 C 5.717993 6.863273 3.164765 10.365356 6.729163 16 C 4.742976 6.427408 1.306278 8.896195 6.003021 17 C 6.059061 8.041753 2.310798 7.761769 7.381180 18 C 5.297728 7.408687 1.378863 6.863922 6.614387 19 C 8.346288 10.538270 6.483471 1.168857 9.265043 20 C 5.706510 7.945915 2.458221 5.400183 6.955425 21 C 6.719965 8.979070 3.740068 4.834820 7.939301 22 C 7.442663 9.716760 4.881710 3.513941 8.567381 23 C 7.290841 9.534232 5.090804 2.593376 8.319194 24 C 6.365224 8.565663 4.240356 3.516737 7.381737 25 C 5.510103 7.725976 2.856604 4.838514 6.650292 26 C 3.982892 4.265906 4.449430 11.414164 4.569255 27 C 4.322979 4.315867 5.233865 11.635066 4.640620 28 C 5.384267 4.837706 6.584267 12.964228 5.447401 29 C 6.076695 5.291969 7.243087 14.025746 6.123197 30 C 5.840705 5.246693 6.703219 13.853086 6.068630 31 C 4.861742 4.751010 5.367126 12.610986 5.339519 32 H 2.099704 2.148291 6.429214 9.878209 1.081275 33 H 3.243546 2.150561 6.154691 12.367716 3.144755 34 H 3.200783 4.968368 2.012482 8.226158 4.325805 35 H 5.110083 6.102823 3.323027 10.952920 6.138103 36 H 6.919375 8.922557 3.353912 7.713993 8.229585 37 H 7.152138 9.361329 4.088020 5.638627 8.398090 38 H 8.325560 10.587781 5.844796 3.492554 9.429629 39 H 6.555087 8.650392 4.876800 3.498225 7.445144 40 H 4.984064 7.099753 2.496033 5.653808 6.091835 41 H 4.113828 4.395222 4.995849 10.857168 4.446655 42 H 7.012057 5.995069 8.319015 15.038512 6.928605 43 H 6.638385 5.922517 7.453038 14.745610 6.841105 44 H 3.266476 3.984242 4.028516 10.922814 4.127460 45 H 2.517624 4.206490 2.733341 9.158306 3.754978 46 H 5.602239 6.890367 2.980248 9.641642 6.602328 47 H 6.636448 7.866813 3.465768 10.535881 7.709807 48 H 6.040905 6.840126 4.172702 11.329826 6.899078 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346185 1.550010 0.000000 14 C 4.760129 2.543234 1.563121 0.000000 15 C 5.831384 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519057 1.500018 2.483476 17 C 7.177896 4.721425 4.803281 3.907213 4.694989 18 C 6.680542 4.343797 4.276257 3.667038 4.352131 19 C 10.469088 8.952020 8.963074 8.922299 9.258457 20 C 7.425767 5.331696 5.298838 4.928901 5.475245 21 C 8.501644 6.435411 6.577509 6.150779 6.751525 22 C 9.391455 7.510969 7.645283 7.348732 7.867761 23 C 9.340729 7.662863 7.663786 7.548576 7.934056 24 C 8.372612 6.763683 6.600577 6.594875 6.884659 25 C 7.366886 5.549460 5.333580 5.230658 5.579875 26 C 3.213246 2.507958 1.520125 2.536085 3.005464 27 C 3.598174 3.566023 2.532628 3.632124 3.685524 28 C 4.223069 4.700041 3.805699 4.783161 4.699489 29 C 4.519751 5.059001 4.347586 5.136257 5.149445 30 C 4.213441 4.376952 3.844194 4.428608 4.684933 31 C 3.562411 3.100902 2.556303 3.123633 3.643045 32 H 3.126492 4.455861 5.186764 6.622507 7.578130 33 H 1.082212 2.864459 3.542011 4.814778 5.840426 34 H 4.337441 2.623765 1.926576 2.516489 3.089393 35 H 4.875238 2.758309 2.165666 1.094319 2.151810 36 H 8.083383 5.667350 5.857291 4.943323 5.702423 37 H 8.794548 6.631577 6.887849 6.321055 7.017834 38 H 10.276046 8.402683 8.622878 8.283895 8.839232 39 H 8.575570 7.190876 6.925867 7.069386 7.238253 40 H 6.728584 5.000576 4.576482 4.597897 4.827591 41 H 3.906823 3.806912 2.728366 3.876959 3.829896 42 H 5.341166 6.103943 5.431001 6.189254 6.121117 43 H 4.865648 5.057775 4.692067 5.101674 5.402064 44 H 2.749261 1.092670 2.188541 2.797924 4.217930 45 H 3.320131 1.092485 2.177765 2.755339 4.174287 46 H 6.013114 4.195693 2.770196 2.163822 1.092430 47 H 6.793395 4.708952 3.504999 2.172422 1.092446 48 H 5.791689 4.231767 2.805923 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430923 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498815 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452127 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858808 6.225955 5.763773 10.348185 6.787225 27 C 4.889158 7.252024 6.595572 10.632955 7.434045 28 C 6.143293 8.540044 7.947754 11.980622 8.816127 29 C 6.580805 8.971732 8.571428 13.002298 9.588053 30 C 5.859241 8.171126 7.955769 12.780203 9.103542 31 C 4.508861 6.802343 6.592919 11.518921 7.762115 32 H 6.801743 8.011716 7.152682 9.109185 7.290177 33 H 5.681054 7.553623 7.197138 11.359755 8.091219 34 H 2.504832 4.264015 3.254698 7.161368 3.859983 35 H 2.112743 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833074 2.703997 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178795 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054786 2.686130 4.592742 2.151225 41 H 4.922443 7.179335 6.343257 9.898871 6.998040 42 H 7.647152 10.039742 9.650667 14.029613 10.662658 43 H 6.495646 8.711752 8.641521 13.654636 9.862272 44 H 3.311217 5.000346 4.909752 9.819298 6.040801 45 H 2.550482 3.872250 3.483727 8.061225 4.417806 46 H 2.769449 4.829595 4.198929 8.572236 5.086389 47 H 2.706154 4.528857 4.410084 9.421718 5.580218 48 H 3.436933 5.724632 5.407054 10.238779 6.523283 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086232 9.135176 9.084579 7.952263 6.727891 27 C 8.790858 9.711105 9.464997 8.220643 7.118763 28 C 10.172861 11.097157 10.833274 9.571437 8.491094 29 C 10.905120 11.928072 11.792978 10.589133 9.429112 30 C 10.354283 11.473500 11.499154 10.390525 9.145214 31 C 8.991320 10.131043 10.212097 9.151722 7.876546 32 H 8.198328 8.665409 8.301381 7.399618 6.855151 33 H 9.182953 10.160191 10.179503 9.207325 8.121702 34 H 5.220250 6.102967 5.918367 4.760078 3.568236 35 H 6.804281 8.074187 8.403870 7.536914 6.159290 36 H 2.896345 4.224357 5.272853 5.299237 4.308835 37 H 1.085777 2.132172 3.391814 3.872672 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374183 9.180717 8.801675 7.503179 6.501716 42 H 11.984898 12.998832 12.838194 11.615757 10.476044 43 H 11.063166 12.234112 12.345399 11.285975 10.009283 44 H 7.054446 8.212577 8.499078 7.681178 6.430783 45 H 5.433914 6.517344 6.757891 5.972215 4.769774 46 H 6.425302 7.412885 7.310893 6.169684 4.946526 47 H 6.747967 7.903275 8.084951 7.144530 5.844119 48 H 7.818306 8.921420 8.936405 7.832571 6.554004 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537260 5.464232 6.237349 7.004646 7.062268 33 H 3.051227 3.543203 3.909856 3.882652 3.427755 34 H 3.193136 3.608163 4.994421 5.877578 5.634988 35 H 2.744681 4.028271 4.983601 5.036537 4.080092 36 H 7.272585 8.323485 9.604781 10.001235 9.152332 37 H 8.399235 9.240582 10.604977 11.222099 10.548893 38 H 10.126300 10.747078 12.133835 12.933719 12.432615 39 H 8.167165 8.252755 9.555733 10.668698 10.610685 40 H 5.880063 6.155110 7.511234 8.503396 8.313026 41 H 2.148158 1.082565 2.148284 3.406412 3.871454 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756734 4.000302 4.935485 4.990933 4.059582 45 H 3.457067 4.466210 5.687606 6.118059 5.427606 46 H 3.345100 3.699094 4.806614 5.519446 5.288575 47 H 4.009625 4.741222 5.672777 6.003962 5.443987 48 H 2.664967 3.189641 3.957035 4.293469 3.912920 31 32 33 34 35 31 C 0.000000 32 H 6.375506 0.000000 33 H 2.973788 4.159594 0.000000 34 H 4.432873 4.956546 4.914099 0.000000 35 H 2.805892 7.122041 4.717894 3.519251 0.000000 36 H 7.787432 8.815783 8.461057 5.303734 5.182122 37 H 9.167818 8.729561 9.401745 5.771826 6.822207 38 H 11.076198 9.495806 11.042606 7.141197 8.947756 39 H 9.444613 7.359460 9.447188 5.013066 8.073645 40 H 7.098995 6.349393 7.460044 2.717336 5.609437 41 H 3.369717 5.122905 4.128366 3.168998 4.516673 42 H 3.389270 7.759997 4.642381 6.931225 6.044503 43 H 2.136034 7.854391 3.939160 6.555806 4.551336 44 H 2.821319 5.163234 2.714172 3.610497 2.564789 45 H 4.109980 4.602625 3.809673 2.499530 3.088339 46 H 4.285961 7.341194 6.183505 2.652681 3.059901 47 H 4.445720 8.558998 6.763256 3.918253 2.516465 48 H 3.106280 7.785708 5.646367 3.738568 2.476418 36 37 38 39 40 36 H 0.000000 37 H 2.229988 0.000000 38 H 4.671660 2.457847 0.000000 39 H 6.322447 4.957510 4.302429 0.000000 40 H 4.794194 4.299040 4.957660 2.474301 0.000000 41 H 8.255259 8.934915 10.239079 7.430304 5.488430 42 H 11.064650 12.305149 14.008912 11.656886 9.532552 43 H 9.639747 11.172553 13.160205 11.560809 9.223199 44 H 5.871945 7.101149 9.046194 8.177899 5.946957 45 H 4.768120 5.600741 7.373699 6.505272 4.387995 46 H 5.851109 6.848711 8.429572 6.410246 4.094319 47 H 5.432427 6.912631 8.817646 7.581210 5.221590 48 H 6.728999 8.089111 9.905004 8.107831 5.730517 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483235 5.988707 4.535306 0.000000 45 H 4.534609 7.173662 6.082565 1.773231 0.000000 46 H 3.530199 6.484320 6.125640 4.746570 4.370151 47 H 4.906259 6.926890 6.029329 4.904032 4.842029 48 H 3.533058 5.199056 4.622403 4.430389 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372067 0.0717520 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6660854293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3597 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3088 1474. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000002235 -0.000000382 2 9 -0.000001118 -0.000000515 0.000000417 3 9 -0.000000146 0.000002752 0.000000389 4 8 0.000000104 0.000000698 -0.000000037 5 7 -0.000001401 0.000000602 0.000000703 6 7 -0.000001203 0.000000647 0.000000715 7 7 -0.000001903 0.000001169 0.000000966 8 7 0.000000388 -0.000000807 -0.000000500 9 7 0.000001977 -0.000000094 -0.000001089 10 6 -0.000002045 0.000002023 0.000001470 11 6 -0.000002190 0.000001201 0.000001477 12 6 -0.000000994 -0.000000160 0.000000558 13 6 -0.000000353 0.000000307 0.000000180 14 6 0.000000201 -0.000000625 -0.000000098 15 6 0.000000873 -0.000000296 -0.000000510 16 6 0.000000509 -0.000001109 -0.000000302 17 6 0.000000455 -0.000002130 -0.000000475 18 6 0.000000754 -0.000001333 -0.000000482 19 6 0.000001675 -0.000000229 -0.000001070 20 6 0.000000970 -0.000001084 -0.000000632 21 6 0.000000987 -0.000001693 -0.000000675 22 6 0.000001311 -0.000001438 -0.000000863 23 6 0.000001524 -0.000000596 -0.000000837 24 6 0.000001422 0.000000010 -0.000000697 25 6 0.000001269 -0.000000257 -0.000000658 26 6 -0.000000304 0.000000587 0.000000292 27 6 -0.000000216 0.000001475 0.000000317 28 6 -0.000000519 0.000001948 0.000000483 29 6 -0.000000769 0.000001544 0.000000590 30 6 -0.000001068 0.000000715 0.000000700 31 6 -0.000000930 0.000000347 0.000000441 32 1 -0.000001870 0.000001952 0.000001217 33 1 -0.000002081 0.000000872 0.000001197 34 1 0.000000291 0.000000460 -0.000000181 35 1 -0.000000094 -0.000001047 -0.000000040 36 1 0.000000504 -0.000002733 -0.000000541 37 1 0.000000747 -0.000002305 -0.000000660 38 1 0.000001231 -0.000001843 -0.000000883 39 1 0.000001663 0.000000660 -0.000000821 40 1 0.000001203 0.000000187 -0.000000610 41 1 0.000000065 0.000001827 0.000000179 42 1 -0.000000962 0.000001915 0.000000738 43 1 -0.000001371 0.000000385 0.000000771 44 1 -0.000001288 -0.000000575 0.000000697 45 1 -0.000000845 -0.000000412 0.000000437 46 1 0.000001274 0.000000111 -0.000000644 47 1 0.000001282 -0.000000850 -0.000000788 48 1 0.000000839 -0.000000028 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002752 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000056 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= -4.14D-11 DEPred=-8.09D-12 R= 5.12D+00 Trust test= 5.12D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00153 0.00244 0.00322 0.00376 0.00738 Eigenvalues --- 0.00905 0.00959 0.01192 0.01267 0.01628 Eigenvalues --- 0.01638 0.01805 0.01882 0.02041 0.02047 Eigenvalues --- 0.02122 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02180 0.02188 0.02208 0.02215 0.02217 Eigenvalues --- 0.02232 0.02237 0.02255 0.02259 0.02273 Eigenvalues --- 0.02353 0.02428 0.02474 0.03344 0.04040 Eigenvalues --- 0.04457 0.04669 0.04967 0.05033 0.05349 Eigenvalues --- 0.05567 0.05647 0.05941 0.06617 0.06759 Eigenvalues --- 0.07585 0.08394 0.08857 0.09590 0.12752 Eigenvalues --- 0.15262 0.15692 0.15867 0.15978 0.15991 Eigenvalues --- 0.15996 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16021 0.16035 0.16189 0.16472 0.16914 Eigenvalues --- 0.19169 0.19538 0.20544 0.22030 0.22248 Eigenvalues --- 0.22679 0.22978 0.23238 0.23422 0.24170 Eigenvalues --- 0.24518 0.24703 0.24852 0.24966 0.24996 Eigenvalues --- 0.25089 0.25269 0.25989 0.26090 0.26466 Eigenvalues --- 0.28174 0.29537 0.29889 0.30026 0.31367 Eigenvalues --- 0.33597 0.33977 0.34254 0.34495 0.34543 Eigenvalues --- 0.34600 0.34799 0.34957 0.35304 0.35392 Eigenvalues --- 0.35401 0.35472 0.35485 0.35518 0.35608 Eigenvalues --- 0.35716 0.36013 0.36443 0.37194 0.38432 Eigenvalues --- 0.38904 0.39561 0.41584 0.41999 0.42272 Eigenvalues --- 0.43015 0.43648 0.45202 0.45330 0.46538 Eigenvalues --- 0.46580 0.46821 0.46993 0.47233 0.47562 Eigenvalues --- 0.47895 0.49317 0.49626 0.50158 0.51407 Eigenvalues --- 0.52107 0.53424 0.53738 0.55426 0.58488 Eigenvalues --- 0.64170 0.66825 1.22763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.30906174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53278694D-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 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 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D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.13135 0.00000 0.00000 -0.00000 -0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 -0.00000 -0.00000 -0.02211 D106 3.10394 -0.00000 0.00000 -0.00000 -0.00000 3.10394 D107 -3.12642 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D108 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12637 0.00000 0.00000 0.00000 0.00000 3.12637 D122 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D123 -0.01296 0.00000 0.00000 0.00000 0.00000 -0.01296 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=-5.605458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936794 8.034999 6.704504 2 9 0 -2.023457 10.801044 2.880058 3 9 0 2.345278 9.520311 -0.076653 4 8 0 1.115326 8.395894 4.412800 5 7 0 1.136694 11.175582 5.043783 6 7 0 2.199117 10.906169 5.847119 7 7 0 2.701064 12.568809 4.375629 8 7 0 -0.473038 7.343653 6.499076 9 7 0 3.681923 4.163806 12.059842 10 6 0 3.099425 11.771730 5.401958 11 6 0 1.460940 12.157453 4.175134 12 6 0 -0.068516 10.382250 5.129824 13 6 0 -0.037854 9.165709 4.169815 14 6 0 -1.324464 8.302666 4.377516 15 6 0 -1.316244 7.079949 3.460129 16 6 0 -1.447697 7.873810 5.809630 17 6 0 -2.167959 7.342350 8.069755 18 6 0 -0.856841 7.038216 7.787745 19 6 0 2.910421 4.656290 11.332881 20 6 0 0.107947 6.432739 8.707139 21 6 0 -0.194375 6.255879 10.066597 22 6 0 0.717598 5.674671 10.929423 23 6 0 1.968194 5.255157 10.448109 24 6 0 2.283185 5.431110 9.092535 25 6 0 1.361709 6.012772 8.237651 26 6 0 0.054772 9.653789 2.733160 27 6 0 1.168060 9.345049 1.949948 28 6 0 1.260240 9.832917 0.655114 29 6 0 0.277550 10.631125 0.088812 30 6 0 -0.837527 10.946283 0.858032 31 6 0 -0.927432 10.457421 2.151197 32 1 0 4.083867 11.831625 5.845175 33 1 0 0.766729 12.536250 3.436374 34 1 0 0.999886 7.991243 5.290271 35 1 0 -2.190030 8.926856 4.135198 36 1 0 -2.716635 7.183983 8.986947 37 1 0 -1.151450 6.586364 10.458644 38 1 0 0.474965 5.544666 11.978727 39 1 0 3.249353 5.108230 8.719404 40 1 0 1.603841 6.143070 7.188535 41 1 0 1.959713 8.732685 2.362553 42 1 0 0.387098 10.994924 -0.926180 43 1 0 -1.636701 11.567318 0.469618 44 1 0 -0.929749 11.019781 4.915906 45 1 0 -0.142096 10.036039 6.163385 46 1 0 -0.427861 6.472967 3.649211 47 1 0 -2.201594 6.462192 3.627373 48 1 0 -1.305942 7.385215 2.410558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807450 0.000000 3 F 8.722989 5.428469 0.000000 4 O 4.669243 4.240991 4.788767 0.000000 5 N 5.405050 3.848187 5.515384 2.850484 0.000000 6 N 5.946117 5.161844 6.085478 3.087612 1.358923 7 N 7.600299 5.261447 5.407656 4.464209 2.198810 8 N 2.567149 5.239718 7.478032 2.825360 4.403725 9 N 9.352710 12.683561 13.333165 9.109075 10.240521 10 C 7.217738 5.791903 5.970997 4.038731 2.082305 11 C 6.537003 3.957031 5.080774 3.784873 1.350466 12 C 4.026938 3.009756 5.803167 2.420995 1.445444 13 C 4.013353 2.877571 4.882372 1.407651 2.486558 14 C 2.843612 2.995474 5.898245 2.441826 3.841205 15 C 3.750236 3.831864 5.645435 2.924351 5.029818 16 C 1.744761 4.181219 7.193466 2.965265 4.262311 17 C 1.713120 6.238301 9.564350 5.026255 5.896686 18 C 2.548174 6.293271 8.846645 4.137993 5.349888 19 C 8.187031 11.556443 12.415940 8.068118 9.230386 20 C 3.980984 7.588139 9.575686 4.828058 6.080548 21 C 4.689328 8.697724 10.954080 6.185499 7.155689 22 C 6.064295 9.929017 11.771661 7.073162 8.066996 23 C 6.767644 10.196349 11.362409 6.856862 8.059129 24 C 6.303262 9.272445 10.039892 5.661604 7.120799 25 C 4.991700 7.942966 9.077329 4.513254 6.075033 26 C 5.228912 2.378405 3.627573 2.351227 2.970756 27 C 6.416530 3.629161 2.350250 2.639946 3.594947 28 C 7.579098 4.082930 1.345553 4.025697 4.591125 29 C 7.799952 3.621404 2.353037 4.939129 5.058290 30 C 6.860302 2.348642 3.610717 4.791085 4.633642 31 C 5.535184 1.360363 4.068430 3.679348 3.625386 32 H 8.027609 6.866835 6.590365 4.761111 3.123852 33 H 6.682666 3.332501 4.891734 4.268193 2.138237 34 H 4.183230 4.779614 5.740384 0.973152 3.196793 35 H 2.820354 2.261792 6.217789 3.359220 4.116963 36 H 2.445863 7.131460 10.640970 6.088964 6.806582 37 H 4.402223 8.715440 11.481622 6.705587 7.457697 38 H 6.757165 10.800805 12.831057 8.110661 8.957597 39 H 7.134018 9.711263 9.882026 5.823199 7.401775 40 H 4.942777 7.308693 8.046020 3.608125 5.490388 41 H 6.581419 4.517916 2.592054 2.242750 3.719422 42 H 8.833841 4.509525 2.594349 5.982473 6.019551 43 H 7.282947 2.558706 4.510522 5.760231 5.363596 44 H 4.016994 2.321362 6.156286 3.364554 2.076250 45 H 3.479556 3.860698 6.737291 2.708456 2.046307 46 H 4.250824 4.676514 5.555058 2.581113 5.148519 47 H 3.533126 4.406342 6.614072 3.918936 5.946968 48 H 4.638951 3.521811 4.906757 3.300453 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500776 6.471956 0.000000 9 N 9.287416 11.430368 7.635264 0.000000 10 C 1.325866 1.359183 5.794310 10.126561 0.000000 11 C 2.214983 1.321862 5.684510 11.445514 2.082910 12 C 2.435397 3.608382 3.357314 10.037927 3.469951 13 C 3.293416 4.373228 2.989101 10.055262 4.260522 14 C 4.620994 5.865565 2.479042 10.060428 5.714428 15 C 5.717993 6.863271 3.164765 10.365357 6.729164 16 C 4.742980 6.427409 1.306278 8.896195 6.003024 17 C 6.059065 8.041755 2.310798 7.761769 7.381185 18 C 5.297733 7.408690 1.378863 6.863922 6.614392 19 C 8.346288 10.538271 6.483471 1.168857 9.265045 20 C 5.706513 7.945918 2.458221 5.400183 6.955430 21 C 6.719970 8.979074 3.740068 4.834820 7.939307 22 C 7.442667 9.716764 4.881710 3.513940 8.567387 23 C 7.290842 9.534234 5.090805 2.593376 8.319198 24 C 6.365223 8.565662 4.240356 3.516737 7.381739 25 C 5.510102 7.725976 2.856604 4.838513 6.650294 26 C 3.982890 4.265901 4.449431 11.414164 4.569253 27 C 4.322975 4.315861 5.233866 11.635065 4.640617 28 C 5.384262 4.837697 6.584268 12.964227 5.447396 29 C 6.076690 5.291959 7.243089 14.025745 6.123192 30 C 5.840702 5.246685 6.703221 13.853085 6.068626 31 C 4.861740 4.751004 5.367129 12.610986 5.339516 32 H 2.099704 2.148291 6.429220 9.878213 1.081275 33 H 3.243546 2.150560 6.154691 12.367715 3.144755 34 H 3.200786 4.968369 2.012483 8.226159 4.325809 35 H 5.110084 6.102821 3.323027 10.952920 6.138104 36 H 6.919379 8.922560 3.353912 7.713993 8.229589 37 H 7.152145 9.361335 4.088020 5.638626 8.398097 38 H 8.325565 10.587786 5.844796 3.492554 9.429635 39 H 6.555084 8.650390 4.876800 3.498225 7.445144 40 H 4.984061 7.099751 2.496033 5.653808 6.091835 41 H 4.113824 4.395216 4.995849 10.857167 4.446653 42 H 7.012052 5.995059 8.319017 15.038511 6.928599 43 H 6.638383 5.922508 7.453040 14.745611 6.841100 44 H 3.266476 3.984242 4.028514 10.922807 4.127459 45 H 2.517624 4.206490 2.733341 9.158299 3.754978 46 H 5.602240 6.890366 2.980246 9.641642 6.602330 47 H 6.636449 7.866811 3.465769 10.535886 7.709809 48 H 6.040903 6.840121 4.172701 11.329826 6.899076 11 12 13 14 15 11 C 0.000000 12 C 2.530220 0.000000 13 C 3.346184 1.550010 0.000000 14 C 4.760128 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429673 2.942201 2.519058 1.500019 2.483476 17 C 7.177897 4.721424 4.803281 3.907214 4.694989 18 C 6.680543 4.343796 4.276257 3.667038 4.352132 19 C 10.469088 8.952016 8.963074 8.922299 9.258458 20 C 7.425768 5.331694 5.298839 4.928901 5.475246 21 C 8.501646 6.435410 6.577510 6.150779 6.751526 22 C 9.391457 7.510967 7.645283 7.348733 7.867762 23 C 9.340729 7.662859 7.663785 7.548577 7.934057 24 C 8.372611 6.763679 6.600577 6.594875 6.884661 25 C 7.366885 5.549456 5.333580 5.230658 5.579876 26 C 3.213243 2.507959 1.520126 2.536086 3.005465 27 C 3.598173 3.566023 2.532628 3.632124 3.685524 28 C 4.223066 4.700042 3.805699 4.783162 4.699490 29 C 4.519747 5.059002 4.347587 5.136258 5.149447 30 C 4.213436 4.376954 3.844195 4.428610 4.684935 31 C 3.562408 3.100904 2.556304 3.123635 3.643047 32 H 3.126492 4.455861 5.186764 6.622509 7.578131 33 H 1.082212 2.864459 3.542010 4.814776 5.840424 34 H 4.337443 2.623764 1.926576 2.516487 3.089390 35 H 4.875237 2.758310 2.165666 1.094319 2.151810 36 H 8.083384 5.667349 5.857292 4.943324 5.702424 37 H 8.794551 6.631577 6.887850 6.321056 7.017834 38 H 10.276048 8.402681 8.622878 8.283895 8.839233 39 H 8.575568 7.190871 6.925866 7.069387 7.238255 40 H 6.728582 5.000571 4.576481 4.597897 4.827593 41 H 3.906823 3.806910 2.728366 3.876959 3.829895 42 H 5.341162 6.103945 5.431002 6.189256 6.121119 43 H 4.865643 5.057777 4.692067 5.101677 5.402066 44 H 2.749261 1.092670 2.188541 2.797923 4.217931 45 H 3.320131 1.092485 2.177765 2.755341 4.174289 46 H 6.013115 4.195693 2.770197 2.163822 1.092430 47 H 6.793394 4.708953 3.504999 2.172422 1.092446 48 H 5.791686 4.231767 2.805921 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451193 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225956 5.763774 10.348185 6.787225 27 C 4.889159 7.252025 6.595572 10.632954 7.434045 28 C 6.143294 8.540045 7.947755 11.980621 8.816128 29 C 6.580807 8.971734 8.571429 13.002298 9.588054 30 C 5.859243 8.171128 7.955770 12.780203 9.103543 31 C 4.508863 6.802345 6.592921 11.518921 7.762116 32 H 6.801747 8.011722 7.152688 9.109189 7.290183 33 H 5.681054 7.553622 7.197137 11.359754 8.091218 34 H 2.504832 4.264016 3.254700 7.161368 3.859984 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490188 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703997 2.724824 4.581296 2.162741 38 H 6.868719 5.049433 4.644215 2.671662 3.409789 39 H 6.178795 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922443 7.179335 6.343256 9.898870 6.998040 42 H 7.647154 10.039744 9.650669 14.029612 10.662659 43 H 6.495648 8.711754 8.641523 13.654637 9.862274 44 H 3.311215 5.000343 4.909749 9.819292 6.040796 45 H 2.550484 3.872251 3.483726 8.061219 4.417803 46 H 2.769448 4.829594 4.198928 8.572236 5.086388 47 H 2.706155 4.528859 4.410086 9.421722 5.580222 48 H 3.436934 5.724633 5.407054 10.238779 6.523284 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086233 9.135177 9.084580 7.952263 6.727891 27 C 8.790858 9.711105 9.464997 8.220643 7.118762 28 C 10.172862 11.097158 10.833274 9.571436 8.491094 29 C 10.905122 11.928073 11.792978 10.589133 9.429112 30 C 10.354284 11.473502 11.499155 10.390525 9.145214 31 C 8.991322 10.131045 10.212097 9.151722 7.876546 32 H 8.198336 8.665416 8.301386 7.399621 6.855154 33 H 9.182954 10.160191 10.179502 9.207323 8.121701 34 H 5.220252 6.102969 5.918368 4.760078 3.568237 35 H 6.804281 8.074188 8.403870 7.536914 6.159290 36 H 2.896344 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374183 9.180717 8.801674 7.503178 6.501716 42 H 11.984899 12.998833 12.838194 11.615757 10.476044 43 H 11.063168 12.234114 12.345400 11.285975 10.009284 44 H 7.054442 8.212572 8.499072 7.681172 6.430778 45 H 5.433913 6.517341 6.757885 5.972209 4.769768 46 H 6.425300 7.412884 7.310892 6.169685 4.946526 47 H 6.747970 7.903279 8.084955 7.144534 5.844123 48 H 7.818306 8.921420 8.936405 7.832571 6.554005 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537257 5.464227 6.237342 7.004638 7.062262 33 H 3.051225 3.543203 3.909855 3.882649 3.427751 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744682 4.028271 4.983602 5.036539 4.080094 36 H 7.272586 8.323486 9.604782 10.001237 9.152334 37 H 8.399237 9.240583 10.604978 11.222101 10.548896 38 H 10.126301 10.747078 12.133835 12.933720 12.432617 39 H 8.167165 8.252754 9.555732 10.668697 10.610685 40 H 5.880062 6.155109 7.511233 8.503396 8.313026 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756736 4.000304 4.935488 4.990938 4.059588 45 H 3.457068 4.466209 5.687606 6.118061 5.427609 46 H 3.345103 3.699096 4.806617 5.519449 5.288579 47 H 4.009625 4.741222 5.672777 6.003963 5.443988 48 H 2.664966 3.189639 3.957034 4.293470 3.912922 31 32 33 34 35 31 C 0.000000 32 H 6.375502 0.000000 33 H 2.973784 4.159594 0.000000 34 H 4.432874 4.956551 4.914100 0.000000 35 H 2.805894 7.122042 4.717892 3.519250 0.000000 36 H 7.787434 8.815789 8.461055 5.303735 5.182122 37 H 9.167821 8.729571 9.401746 5.771829 6.822208 38 H 11.076200 9.495815 11.042607 7.141199 8.947757 39 H 9.444613 7.359460 9.447185 5.013065 8.073645 40 H 7.098995 6.349394 7.460041 2.717335 5.609437 41 H 3.369717 5.122901 4.128366 3.168996 4.516673 42 H 3.389270 7.759988 4.642379 6.931224 6.044505 43 H 2.136034 7.854385 3.939155 6.555806 4.551339 44 H 2.821324 5.163233 2.714172 3.610495 2.564790 45 H 4.109984 4.602625 3.809673 2.499528 3.088343 46 H 4.285964 7.341196 6.183506 2.652678 3.059901 47 H 4.445721 8.559000 6.763253 3.918252 2.516464 48 H 3.106282 7.785705 5.646364 3.738564 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229987 0.000000 38 H 4.671660 2.457847 0.000000 39 H 6.322447 4.957509 4.302428 0.000000 40 H 4.794194 4.299041 4.957659 2.474301 0.000000 41 H 8.255259 8.934915 10.239079 7.430303 5.488428 42 H 11.064652 12.305151 14.008913 11.656885 9.532552 43 H 9.639750 11.172556 13.160207 11.560809 9.223200 44 H 5.871941 7.101147 9.046189 8.177892 5.946951 45 H 4.768121 5.600741 7.373696 6.505265 4.387988 46 H 5.851108 6.848709 8.429571 6.410247 4.094320 47 H 5.432430 6.912633 8.817649 7.581215 5.221594 48 H 6.729000 8.089111 9.905004 8.107831 5.730517 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483236 5.988712 4.535312 0.000000 45 H 4.534607 7.173663 6.082568 1.773231 0.000000 46 H 3.530201 6.484324 6.125644 4.746570 4.370151 47 H 4.906259 6.926891 6.029330 4.904031 4.842032 48 H 3.533056 5.199058 4.622406 4.430391 4.739738 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372067 0.0717520 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6660025311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2731 366. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000002047 -0.000000461 2 9 -0.000001072 -0.000000570 0.000000590 3 9 -0.000000175 0.000002737 0.000000409 4 8 0.000000189 0.000000677 0.000000131 5 7 -0.000001493 0.000000695 0.000000662 6 7 -0.000001453 0.000001129 0.000001098 7 7 -0.000002378 0.000001948 0.000001698 8 7 0.000000322 -0.000000528 -0.000000533 9 7 0.000001947 -0.000000064 -0.000001123 10 6 -0.000001531 0.000001235 0.000000736 11 6 -0.000001839 0.000000757 0.000001043 12 6 -0.000001030 -0.000000220 0.000000517 13 6 -0.000000390 0.000000185 0.000000146 14 6 0.000000123 -0.000000592 -0.000000061 15 6 0.000000953 -0.000000333 -0.000000499 16 6 0.000000651 -0.000001271 -0.000000268 17 6 0.000000423 -0.000002170 -0.000000454 18 6 0.000000951 -0.000001425 -0.000000694 19 6 0.000001782 -0.000000322 -0.000000954 20 6 0.000000998 -0.000001106 -0.000000662 21 6 0.000000954 -0.000001669 -0.000000684 22 6 0.000001312 -0.000001432 -0.000000831 23 6 0.000001509 -0.000000573 -0.000000896 24 6 0.000001426 0.000000023 -0.000000745 25 6 0.000001242 -0.000000250 -0.000000672 26 6 -0.000000515 0.000000686 0.000000326 27 6 -0.000000249 0.000001500 0.000000315 28 6 -0.000000458 0.000001964 0.000000463 29 6 -0.000000825 0.000001565 0.000000619 30 6 -0.000001041 0.000000692 0.000000666 31 6 -0.000000785 0.000000236 0.000000471 32 1 -0.000001852 0.000001967 0.000001233 33 1 -0.000002055 0.000000817 0.000001239 34 1 0.000000354 0.000000427 -0.000000147 35 1 -0.000000139 -0.000001012 -0.000000042 36 1 0.000000439 -0.000002753 -0.000000473 37 1 0.000000702 -0.000002289 -0.000000653 38 1 0.000001215 -0.000001844 -0.000000867 39 1 0.000001667 0.000000658 -0.000000825 40 1 0.000001197 0.000000189 -0.000000594 41 1 0.000000088 0.000001822 0.000000153 42 1 -0.000000961 0.000001916 0.000000740 43 1 -0.000001362 0.000000376 0.000000777 44 1 -0.000001371 -0.000000510 0.000000639 45 1 -0.000000889 -0.000000471 0.000000372 46 1 0.000001209 0.000000126 -0.000000685 47 1 0.000001277 -0.000000864 -0.000000783 48 1 0.000000829 -0.000000015 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002753 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000053 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= 2.73D-12 DEPred=-5.61D-12 R=-4.87D-01 Trust test=-4.87D-01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00240 0.00320 0.00387 0.00729 Eigenvalues --- 0.00895 0.00959 0.01194 0.01267 0.01629 Eigenvalues --- 0.01639 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02178 0.02196 0.02208 0.02215 0.02221 Eigenvalues --- 0.02232 0.02237 0.02255 0.02259 0.02272 Eigenvalues --- 0.02356 0.02427 0.02475 0.03340 0.04132 Eigenvalues --- 0.04449 0.04672 0.04993 0.05032 0.05335 Eigenvalues --- 0.05564 0.05648 0.05943 0.06613 0.06758 Eigenvalues --- 0.07590 0.08394 0.08832 0.09584 0.12754 Eigenvalues --- 0.15274 0.15686 0.15868 0.15970 0.15990 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16011 Eigenvalues --- 0.16022 0.16037 0.16189 0.16468 0.16925 Eigenvalues --- 0.19168 0.19516 0.20552 0.22029 0.22233 Eigenvalues --- 0.22686 0.22984 0.23229 0.23416 0.24171 Eigenvalues --- 0.24507 0.24702 0.24844 0.24961 0.24997 Eigenvalues --- 0.25096 0.25266 0.25969 0.26087 0.26420 Eigenvalues --- 0.28096 0.29544 0.29889 0.30037 0.31399 Eigenvalues --- 0.33626 0.33987 0.34290 0.34490 0.34542 Eigenvalues --- 0.34601 0.34830 0.34969 0.35316 0.35393 Eigenvalues --- 0.35397 0.35474 0.35484 0.35520 0.35588 Eigenvalues --- 0.35715 0.36027 0.36495 0.37208 0.38399 Eigenvalues --- 0.38787 0.39485 0.41582 0.41953 0.42271 Eigenvalues --- 0.43019 0.43609 0.45203 0.45371 0.46556 Eigenvalues --- 0.46598 0.46831 0.47008 0.47268 0.47579 Eigenvalues --- 0.47907 0.49344 0.49641 0.50206 0.51391 Eigenvalues --- 0.52056 0.53419 0.53778 0.55339 0.58399 Eigenvalues --- 0.64342 0.66707 1.22741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.86880268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53565887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 -0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 -0.00000 0.00000 -0.00000 -0.00000 1.55916 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 0.00000 0.00000 0.00000 0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 -0.00000 0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A21 1.91614 -0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A23 1.86378 0.00000 0.00000 0.00000 0.00000 1.86378 A24 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A25 1.91193 -0.00000 0.00000 -0.00000 -0.00000 1.91192 A26 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A28 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A30 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 -0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88547 0.00000 0.00000 0.00000 0.00000 1.88547 A33 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A35 1.93147 -0.00000 0.00000 -0.00000 -0.00000 1.93147 A36 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A37 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98624 0.00000 0.00000 0.00000 0.00000 1.98624 A40 2.13338 -0.00000 0.00000 -0.00000 -0.00000 2.13338 A41 2.16354 -0.00000 0.00000 0.00000 0.00000 2.16354 A42 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A43 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A44 2.24701 0.00000 0.00000 0.00000 0.00000 2.24701 A45 1.99112 -0.00000 0.00000 -0.00000 -0.00000 1.99112 A46 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A47 2.20319 -0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.11577 -0.00000 0.00000 -0.00000 -0.00000 2.11577 A49 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A50 2.07002 0.00000 0.00000 0.00000 0.00000 2.07002 A51 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A53 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A54 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A57 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A59 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 -0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A63 2.11026 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A64 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A66 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A67 2.13636 -0.00000 0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A70 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A71 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A72 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A73 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A74 2.13723 -0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A77 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A78 2.08095 -0.00000 0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 0.00000 0.00000 -0.00000 -0.00000 2.12079 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A82 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 A83 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A84 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 A85 3.14309 -0.00000 0.00000 -0.00000 -0.00000 3.14309 D1 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D2 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D3 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D4 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D5 1.19466 0.00000 0.00000 -0.00000 -0.00000 1.19466 D6 -0.91583 -0.00000 0.00000 -0.00000 -0.00000 -0.91583 D7 -3.01720 -0.00000 0.00000 -0.00000 -0.00000 -3.01720 D8 0.00961 -0.00000 0.00000 -0.00000 -0.00000 0.00960 D9 3.07074 -0.00000 0.00000 -0.00000 -0.00000 3.07074 D10 -0.01193 -0.00000 0.00000 -0.00000 -0.00000 -0.01193 D11 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D12 -3.06354 -0.00000 0.00000 -0.00000 -0.00000 -3.06354 D13 0.08883 0.00000 0.00000 0.00000 0.00000 0.08883 D14 -1.57505 -0.00000 0.00000 -0.00000 -0.00000 -1.57505 D15 2.56394 -0.00000 0.00000 -0.00000 -0.00000 2.56394 D16 0.52329 -0.00000 0.00000 -0.00000 -0.00000 0.52328 D17 1.46816 0.00000 0.00000 0.00000 0.00000 1.46816 D18 -0.67604 0.00000 0.00000 0.00000 0.00000 -0.67604 D19 -2.71669 0.00000 0.00000 0.00000 0.00000 -2.71669 D20 -0.00467 0.00000 0.00000 0.00001 0.00001 -0.00466 D21 3.12918 -0.00000 0.00000 -0.00000 -0.00000 3.12918 D22 -0.00211 -0.00000 0.00000 -0.00001 -0.00001 -0.00212 D23 -3.13580 -0.00000 0.00000 0.00000 0.00000 -3.13580 D24 0.00829 0.00000 0.00000 0.00000 0.00000 0.00830 D25 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D26 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D27 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13804 D28 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 0.95909 -0.00000 0.00000 -0.00000 -0.00000 0.95909 D31 3.07896 0.00000 0.00000 -0.00000 -0.00000 3.07895 D32 -1.08230 -0.00000 0.00000 -0.00000 -0.00000 -1.08230 D33 3.08701 -0.00000 0.00000 -0.00000 -0.00000 3.08701 D34 -1.07631 0.00000 0.00000 -0.00000 -0.00000 -1.07631 D35 1.04562 -0.00000 0.00000 -0.00000 -0.00000 1.04562 D36 -1.10704 -0.00000 0.00000 -0.00000 -0.00000 -1.10704 D37 1.01283 0.00000 0.00000 -0.00000 -0.00000 1.01282 D38 3.13475 -0.00000 0.00000 -0.00000 -0.00000 3.13475 D39 -1.01304 -0.00000 0.00000 -0.00000 -0.00000 -1.01304 D40 1.12642 -0.00000 0.00000 -0.00000 -0.00000 1.12642 D41 -3.09808 -0.00000 0.00000 -0.00000 -0.00000 -3.09808 D42 -3.12589 -0.00000 0.00000 -0.00000 -0.00000 -3.12590 D43 -0.98644 -0.00000 0.00000 -0.00000 -0.00000 -0.98644 D44 1.07225 -0.00000 0.00000 -0.00000 -0.00000 1.07225 D45 1.04723 0.00000 0.00000 -0.00000 -0.00000 1.04723 D46 -3.09650 0.00000 0.00000 -0.00000 -0.00000 -3.09650 D47 -1.03781 0.00000 0.00000 -0.00000 -0.00000 -1.03781 D48 -0.03415 0.00000 0.00000 0.00000 0.00000 -0.03415 D49 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D50 2.03992 0.00000 0.00000 0.00000 0.00000 2.03992 D51 -1.06311 0.00000 0.00000 0.00000 0.00000 -1.06311 D52 -2.13307 -0.00000 0.00000 -0.00000 -0.00000 -2.13307 D53 1.04708 -0.00000 0.00000 -0.00000 -0.00000 1.04708 D54 1.01450 -0.00000 0.00000 -0.00000 -0.00000 1.01450 D55 3.11237 -0.00000 0.00000 -0.00000 -0.00000 3.11236 D56 -1.07504 -0.00000 0.00000 -0.00000 -0.00000 -1.07504 D57 -1.12966 0.00000 0.00000 -0.00000 -0.00000 -1.12966 D58 0.96821 0.00000 0.00000 -0.00000 -0.00000 0.96821 D59 3.06399 0.00000 0.00000 -0.00000 -0.00000 3.06399 D60 3.08628 -0.00000 0.00000 -0.00000 -0.00000 3.08628 D61 -1.09904 0.00000 0.00000 -0.00000 -0.00000 -1.09904 D62 0.99674 -0.00000 0.00000 -0.00000 -0.00000 0.99674 D63 2.30724 -0.00000 0.00000 0.00000 0.00000 2.30724 D64 -0.84232 0.00000 0.00000 0.00000 0.00000 -0.84232 D65 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-3.10497 D102 0.02631 0.00000 0.00000 0.00000 0.00000 0.02631 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.13135 -0.00000 0.00000 0.00000 0.00000 3.13135 D105 -0.02211 0.00000 0.00000 0.00000 0.00000 -0.02211 D106 3.10394 0.00000 0.00000 -0.00000 -0.00000 3.10394 D107 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12642 D108 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D109 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D110 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13069 0.00000 0.00000 -0.00000 -0.00000 -3.13069 D113 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D114 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13977 -0.00000 0.00000 -0.00000 -0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 0.00000 0.00000 -3.13952 D120 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 -0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 -0.00000 -0.00000 -0.01296 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 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.923852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936794 8.035000 6.704504 2 9 0 -2.023458 10.801043 2.880058 3 9 0 2.345278 9.520309 -0.076654 4 8 0 1.115326 8.395895 4.412801 5 7 0 1.136694 11.175582 5.043784 6 7 0 2.199114 10.906169 5.847124 7 7 0 2.701067 12.568808 4.375635 8 7 0 -0.473038 7.343655 6.499075 9 7 0 3.681924 4.163807 12.059841 10 6 0 3.099426 11.771726 5.401962 11 6 0 1.460944 12.157453 4.175135 12 6 0 -0.068517 10.382252 5.129823 13 6 0 -0.037855 9.165709 4.169815 14 6 0 -1.324465 8.302667 4.377516 15 6 0 -1.316245 7.079950 3.460129 16 6 0 -1.447697 7.873812 5.809630 17 6 0 -2.167959 7.342350 8.069754 18 6 0 -0.856840 7.038217 7.787744 19 6 0 2.910422 4.656291 11.332880 20 6 0 0.107947 6.432739 8.707138 21 6 0 -0.194375 6.255878 10.066595 22 6 0 0.717598 5.674669 10.929422 23 6 0 1.968195 5.255158 10.448107 24 6 0 2.283187 5.431113 9.092534 25 6 0 1.361711 6.012775 8.237651 26 6 0 0.054772 9.653788 2.733159 27 6 0 1.168060 9.345048 1.949948 28 6 0 1.260240 9.832915 0.655114 29 6 0 0.277550 10.631123 0.088812 30 6 0 -0.837527 10.946281 0.858031 31 6 0 -0.927432 10.457419 2.151197 32 1 0 4.083867 11.831620 5.845182 33 1 0 0.766735 12.536250 3.436373 34 1 0 0.999886 7.991245 5.290273 35 1 0 -2.190030 8.926857 4.135198 36 1 0 -2.716634 7.183982 8.986947 37 1 0 -1.151450 6.586361 10.458642 38 1 0 0.474964 5.544663 11.978725 39 1 0 3.249355 5.108234 8.719404 40 1 0 1.603843 6.143074 7.188535 41 1 0 1.959713 8.732684 2.362553 42 1 0 0.387097 10.994921 -0.926181 43 1 0 -1.636702 11.567315 0.469617 44 1 0 -0.929749 11.019783 4.915901 45 1 0 -0.142101 10.036042 6.163383 46 1 0 -0.427861 6.472968 3.649209 47 1 0 -2.201594 6.462192 3.627374 48 1 0 -1.305946 7.385216 2.410558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807448 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669242 4.240990 4.788767 0.000000 5 N 5.405049 3.848188 5.515386 2.850483 0.000000 6 N 5.946113 5.161844 6.085483 3.087613 1.358924 7 N 7.600297 5.261452 5.407662 4.464209 2.198810 8 N 2.567149 5.239715 7.478030 2.825358 4.403722 9 N 9.352710 12.683560 13.333163 9.109073 10.240519 10 C 7.217734 5.791905 5.971001 4.038728 2.082305 11 C 6.537004 3.957035 5.080776 3.784871 1.350466 12 C 4.026937 3.009754 5.803167 2.420995 1.445445 13 C 4.013353 2.877570 4.882372 1.407651 2.486559 14 C 2.843611 2.995472 5.898245 2.441827 3.841205 15 C 3.750236 3.831862 5.645435 2.924352 5.029819 16 C 1.744761 4.181217 7.193466 2.965264 4.262310 17 C 1.713120 6.238300 9.564349 5.026253 5.896685 18 C 2.548174 6.293269 8.846643 4.137991 5.349887 19 C 8.187031 11.556441 12.415938 8.068116 9.230384 20 C 3.980984 7.588137 9.575685 4.828056 6.080546 21 C 4.689328 8.697723 10.954079 6.185498 7.155688 22 C 6.064295 9.929016 11.771660 7.073161 8.066995 23 C 6.767644 10.196347 11.362407 6.856861 8.059127 24 C 6.303262 9.272443 10.039890 5.661602 7.120797 25 C 4.991701 7.942963 9.077326 4.513252 6.075030 26 C 5.228912 2.378405 3.627573 2.351227 2.970757 27 C 6.416530 3.629161 2.350250 2.639947 3.594948 28 C 7.579097 4.082930 1.345553 4.025698 4.591126 29 C 7.799952 3.621404 2.353037 4.939129 5.058292 30 C 6.860301 2.348642 3.610717 4.791085 4.633644 31 C 5.535183 1.360363 4.068430 3.679347 3.625388 32 H 8.027604 6.866838 6.590371 4.761109 3.123852 33 H 6.682668 3.332507 4.891733 4.268192 2.138237 34 H 4.183230 4.779613 5.740385 0.973152 3.196791 35 H 2.820354 2.261791 6.217789 3.359221 4.116963 36 H 2.445864 7.131460 10.640970 6.088962 6.806581 37 H 4.402222 8.715439 11.481621 6.705586 7.457697 38 H 6.757165 10.800804 12.831056 8.110659 8.957597 39 H 7.134019 9.711261 9.882024 5.823197 7.401772 40 H 4.942778 7.308690 8.046018 3.608123 5.490384 41 H 6.581419 4.517916 2.592054 2.242751 3.719423 42 H 8.833840 4.509525 2.594350 5.982473 6.019552 43 H 7.282946 2.558706 4.510522 5.760231 5.363598 44 H 4.016996 2.321358 6.156283 3.364555 2.076250 45 H 3.479553 3.860694 6.737291 2.708457 2.046307 46 H 4.250825 4.676511 5.555055 2.581114 5.148519 47 H 3.533125 4.406341 6.614072 3.918937 5.946968 48 H 4.638950 3.521808 4.906758 3.300456 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500771 6.471952 0.000000 9 N 9.287412 11.430361 7.635264 0.000000 10 C 1.325866 1.359183 5.794305 10.126553 0.000000 11 C 2.214983 1.321862 5.684508 11.445510 2.082910 12 C 2.435397 3.608383 3.357314 10.037929 3.469952 13 C 3.293416 4.373229 2.989100 10.055261 4.260521 14 C 4.620993 5.865567 2.479042 10.060428 5.714427 15 C 5.717993 6.863273 3.164765 10.365357 6.729163 16 C 4.742977 6.427408 1.306277 8.896194 6.003021 17 C 6.059061 8.041753 2.310798 7.761768 7.381181 18 C 5.297728 7.408686 1.378863 6.863922 6.614387 19 C 8.346284 10.538265 6.483471 1.168857 9.265038 20 C 5.706508 7.945913 2.458222 5.400183 6.955423 21 C 6.719966 8.979071 3.740068 4.834820 7.939302 22 C 7.442663 9.716760 4.881711 3.513940 8.567381 23 C 7.290837 9.534228 5.090805 2.593376 8.319190 24 C 6.365218 8.565656 4.240356 3.516737 7.381730 25 C 5.510097 7.725970 2.856604 4.838513 6.650286 26 C 3.982893 4.265905 4.449429 11.414163 4.569255 27 C 4.322979 4.315865 5.233864 11.635064 4.640619 28 C 5.384267 4.837703 6.584266 12.964226 5.447400 29 C 6.076695 5.291967 7.243087 14.025743 6.123196 30 C 5.840706 5.246692 6.703219 13.853084 6.068630 31 C 4.861743 4.751010 5.367127 12.610985 5.339519 32 H 2.099704 2.148291 6.429213 9.878203 1.081275 33 H 3.243546 2.150560 6.154691 12.367712 3.144755 34 H 3.200783 4.968367 2.012481 8.226157 4.325805 35 H 5.110083 6.102823 3.323026 10.952919 6.138104 36 H 6.919375 8.922558 3.353912 7.713992 8.229585 37 H 7.152141 9.361333 4.088020 5.638626 8.398094 38 H 8.325562 10.587782 5.844796 3.492554 9.429630 39 H 6.555078 8.650383 4.876800 3.498225 7.445134 40 H 4.984055 7.099744 2.496034 5.653808 6.091825 41 H 4.113828 4.395219 4.995848 10.857165 4.446654 42 H 7.012057 5.995067 8.319015 15.038509 6.928604 43 H 6.638386 5.922516 7.453038 14.745609 6.841105 44 H 3.266476 3.984242 4.028516 10.922811 4.127459 45 H 2.517623 4.206489 2.733341 9.158303 3.754978 46 H 5.602240 6.890367 2.980248 9.641643 6.602328 47 H 6.636449 7.866813 3.465769 10.535884 7.709808 48 H 6.040905 6.840125 4.172701 11.329827 6.899078 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346185 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831384 3.905112 2.547220 1.528628 0.000000 16 C 5.429673 2.942201 2.519057 1.500018 2.483476 17 C 7.177897 4.721425 4.803281 3.907213 4.694989 18 C 6.680542 4.343796 4.276256 3.667037 4.352131 19 C 10.469084 8.952018 8.963073 8.922299 9.258458 20 C 7.425766 5.331695 5.298838 4.928901 5.475246 21 C 8.501645 6.435412 6.577510 6.150779 6.751525 22 C 9.391455 7.510969 7.645283 7.348732 7.867762 23 C 9.340726 7.662861 7.663785 7.548576 7.934057 24 C 8.372607 6.763680 6.600576 6.594875 6.884661 25 C 7.366881 5.549457 5.333578 5.230658 5.579877 26 C 3.213246 2.507958 1.520125 2.536086 3.005464 27 C 3.598174 3.566022 2.532628 3.632124 3.685524 28 C 4.223068 4.700041 3.805699 4.783162 4.699490 29 C 4.519750 5.059001 4.347587 5.136258 5.149446 30 C 4.213441 4.376952 3.844194 4.428609 4.684933 31 C 3.562412 3.100903 2.556303 3.123634 3.643045 32 H 3.126492 4.455861 5.186764 6.622508 7.578130 33 H 1.082211 2.864459 3.542012 4.814778 5.840426 34 H 4.337441 2.623765 1.926576 2.516489 3.089393 35 H 4.875239 2.758309 2.165666 1.094319 2.151810 36 H 8.083384 5.667350 5.857291 4.943324 5.702424 37 H 8.794551 6.631580 6.887850 6.321055 7.017833 38 H 10.276048 8.402684 8.622878 8.283895 8.839232 39 H 8.575563 7.190871 6.925865 7.069387 7.238256 40 H 6.728577 5.000571 4.576479 4.597897 4.827594 41 H 3.906823 3.806911 2.728366 3.876959 3.829896 42 H 5.341166 6.103943 5.431002 6.189255 6.121118 43 H 4.865648 5.057775 4.692067 5.101675 5.402064 44 H 2.749261 1.092670 2.188541 2.797924 4.217931 45 H 3.320130 1.092485 2.177765 2.755340 4.174288 46 H 6.013114 4.195693 2.770197 2.163822 1.092430 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791688 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607030 5.695070 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498815 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451193 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858808 6.225956 5.763773 10.348184 6.787224 27 C 4.889158 7.252024 6.595571 10.632953 7.434043 28 C 6.143293 8.540044 7.947753 11.980619 8.816126 29 C 6.580806 8.971733 8.571428 13.002296 9.588052 30 C 5.859241 8.171127 7.955769 12.780202 9.103542 31 C 4.508862 6.802344 6.592920 11.518920 7.762115 32 H 6.801743 8.011716 7.152681 9.109179 7.290174 33 H 5.681055 7.553624 7.197138 11.359752 8.091218 34 H 2.504832 4.264015 3.254698 7.161366 3.859982 35 H 2.112743 4.241684 4.322666 9.800968 5.692447 36 H 3.490188 1.080448 2.217694 6.599726 2.936140 37 H 4.833074 2.703996 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644214 2.671662 3.409789 39 H 6.178795 5.895813 4.631810 2.673833 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151224 41 H 4.922443 7.179334 6.343255 9.898868 6.998038 42 H 7.647153 10.039743 9.650667 14.029611 10.662658 43 H 6.495647 8.711753 8.641521 13.654635 9.862273 44 H 3.311217 5.000347 4.909752 9.819295 6.040800 45 H 2.550483 3.872251 3.483727 8.061223 4.417805 46 H 2.769449 4.829595 4.198928 8.572237 5.086389 47 H 2.706155 4.528858 4.410085 9.421720 5.580220 48 H 3.436933 5.724632 5.407054 10.238780 6.523284 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086232 9.135176 9.084578 7.952262 6.727889 27 C 8.790857 9.711104 9.464995 8.220641 7.118760 28 C 10.172861 11.097156 10.833273 9.571434 8.491092 29 C 10.905121 11.928072 11.792976 10.589131 9.429110 30 C 10.354284 11.473501 11.499153 10.390523 9.145213 31 C 8.991321 10.131044 10.212096 9.151721 7.876545 32 H 8.198328 8.665408 8.301376 7.399610 6.855144 33 H 9.182954 10.160191 10.179500 9.207320 8.121698 34 H 5.220251 6.102967 5.918366 4.760077 3.568234 35 H 6.804281 8.074187 8.403870 7.536914 6.159290 36 H 2.896344 4.224356 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408052 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374182 9.180715 8.801673 7.503176 6.501713 42 H 11.984898 12.998832 12.838193 11.615755 10.476042 43 H 11.063167 12.234113 12.345399 11.285973 10.009282 44 H 7.054447 8.212577 8.499076 7.681175 6.430780 45 H 5.433916 6.517344 6.757889 5.972212 4.769770 46 H 6.425301 7.412884 7.310894 6.169686 4.946528 47 H 6.747968 7.903277 8.084954 7.144534 5.844123 48 H 7.818306 8.921420 8.936406 7.832573 6.554006 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537260 5.464231 6.237348 7.004645 7.062268 33 H 3.051227 3.543203 3.909855 3.882651 3.427756 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744682 4.028272 4.983603 5.036539 4.080094 36 H 7.272585 8.323485 9.604781 10.001237 9.152334 37 H 8.399236 9.240582 10.604977 11.222100 10.548895 38 H 10.126300 10.747078 12.133834 12.933719 12.432616 39 H 8.167163 8.252752 9.555730 10.668695 10.610683 40 H 5.880060 6.155106 7.511230 8.503394 8.313024 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756734 4.000302 4.935485 4.990934 4.059583 45 H 3.457067 4.466210 5.687605 6.118059 5.427607 46 H 3.345101 3.699094 4.806614 5.519446 5.288575 47 H 4.009625 4.741222 5.672777 6.003962 5.443987 48 H 2.664966 3.189641 3.957035 4.293469 3.912920 31 32 33 34 35 31 C 0.000000 32 H 6.375506 0.000000 33 H 2.973789 4.159594 0.000000 34 H 4.432873 4.956546 4.914099 0.000000 35 H 2.805893 7.122042 4.717895 3.519251 0.000000 36 H 7.787433 8.815783 8.461058 5.303734 5.182122 37 H 9.167820 8.729565 9.401749 5.771827 6.822207 38 H 11.076200 9.495807 11.042608 7.141197 8.947756 39 H 9.444611 7.359448 9.447181 5.013064 8.073644 40 H 7.098993 6.349383 7.460037 2.717333 5.609437 41 H 3.369717 5.122903 4.128365 3.168997 4.516674 42 H 3.389270 7.759996 4.642381 6.931225 6.044504 43 H 2.136034 7.854391 3.939160 6.555806 4.551338 44 H 2.821320 5.163234 2.714172 3.610497 2.564790 45 H 4.109981 4.602625 3.809673 2.499530 3.088339 46 H 4.285961 7.341195 6.183506 2.652681 3.059901 47 H 4.445720 8.558998 6.763256 3.918253 2.516464 48 H 3.106280 7.785707 5.646366 3.738567 2.476418 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671659 2.457847 0.000000 39 H 6.322447 4.957509 4.302428 0.000000 40 H 4.794195 4.299041 4.957659 2.474301 0.000000 41 H 8.255258 8.934914 10.239078 7.430300 5.488426 42 H 11.064651 12.305151 14.008912 11.656883 9.532549 43 H 9.639749 11.172555 13.160206 11.560807 9.223197 44 H 5.871946 7.101152 9.046195 8.177894 5.946952 45 H 4.768121 5.600744 7.373700 6.505268 4.387990 46 H 5.851109 6.848709 8.429572 6.410249 4.094323 47 H 5.432428 6.912630 8.817646 7.581215 5.221595 48 H 6.728999 8.089110 9.905003 8.107832 5.730519 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483235 5.988708 4.535307 0.000000 45 H 4.534608 7.173662 6.082565 1.773231 0.000000 46 H 3.530200 6.484320 6.125640 4.746570 4.370152 47 H 4.906259 6.926891 6.029329 4.904032 4.842031 48 H 3.533058 5.199057 4.622403 4.430389 4.739738 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372066 0.0717520 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6661550700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2415 2181. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1355 728. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 -0.000002297 -0.000000213 2 9 -0.000001155 -0.000000524 0.000000497 3 9 -0.000000203 0.000002759 0.000000430 4 8 0.000000173 0.000000762 -0.000000096 5 7 -0.000001468 0.000000645 0.000000945 6 7 -0.000001185 0.000000586 0.000000588 7 7 -0.000002005 0.000001410 0.000001130 8 7 0.000000778 -0.000000968 -0.000000273 9 7 0.000002021 -0.000000122 -0.000001043 10 6 -0.000002041 0.000001912 0.000001435 11 6 -0.000001999 0.000001021 0.000001195 12 6 -0.000001007 -0.000000078 0.000000537 13 6 -0.000000226 0.000000239 0.000000191 14 6 0.000000285 -0.000000591 -0.000000265 15 6 0.000000886 -0.000000300 -0.000000558 16 6 0.000000151 -0.000000973 -0.000000340 17 6 0.000000526 -0.000002142 -0.000000542 18 6 0.000000406 -0.000001284 -0.000000330 19 6 0.000001799 -0.000000311 -0.000000967 20 6 0.000000886 -0.000001059 -0.000000609 21 6 0.000000947 -0.000001655 -0.000000704 22 6 0.000001127 -0.000001360 -0.000000829 23 6 0.000001488 -0.000000581 -0.000000822 24 6 0.000001524 -0.000000008 -0.000000825 25 6 0.000001198 -0.000000229 -0.000000695 26 6 -0.000000387 0.000000624 0.000000325 27 6 -0.000000172 0.000001483 0.000000255 28 6 -0.000000458 0.000001954 0.000000429 29 6 -0.000000794 0.000001533 0.000000625 30 6 -0.000001036 0.000000719 0.000000627 31 6 -0.000000911 0.000000350 0.000000434 32 1 -0.000001864 0.000001956 0.000001216 33 1 -0.000002109 0.000000862 0.000001177 34 1 0.000000246 0.000000423 -0.000000079 35 1 -0.000000153 -0.000000991 -0.000000050 36 1 0.000000613 -0.000002704 -0.000000745 37 1 0.000000816 -0.000002329 -0.000000681 38 1 0.000001241 -0.000001855 -0.000000870 39 1 0.000001721 0.000000640 -0.000000835 40 1 0.000001226 0.000000194 -0.000000666 41 1 0.000000079 0.000001814 0.000000179 42 1 -0.000000963 0.000001914 0.000000746 43 1 -0.000001374 0.000000384 0.000000778 44 1 -0.000001350 -0.000000565 0.000000672 45 1 -0.000000877 -0.000000479 0.000000479 46 1 0.000001307 0.000000095 -0.000000628 47 1 0.000001239 -0.000000867 -0.000000762 48 1 0.000000832 -0.000000007 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002759 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000052 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= 3.27D-11 DEPred=-3.92D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00247 0.00321 0.00378 0.00731 Eigenvalues --- 0.00889 0.00959 0.01196 0.01268 0.01630 Eigenvalues --- 0.01639 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02181 0.02200 0.02208 0.02215 0.02222 Eigenvalues --- 0.02232 0.02237 0.02255 0.02259 0.02272 Eigenvalues --- 0.02355 0.02425 0.02480 0.03342 0.04129 Eigenvalues --- 0.04449 0.04663 0.04989 0.05034 0.05329 Eigenvalues --- 0.05563 0.05647 0.05940 0.06611 0.06759 Eigenvalues --- 0.07574 0.08394 0.08829 0.09572 0.12760 Eigenvalues --- 0.15296 0.15683 0.15859 0.15969 0.15992 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16011 Eigenvalues --- 0.16021 0.16037 0.16186 0.16485 0.16926 Eigenvalues --- 0.19173 0.19509 0.20549 0.22032 0.22212 Eigenvalues --- 0.22663 0.22979 0.23211 0.23417 0.24194 Eigenvalues --- 0.24510 0.24708 0.24878 0.24956 0.24997 Eigenvalues --- 0.25100 0.25269 0.25993 0.26088 0.26389 Eigenvalues --- 0.28105 0.29552 0.29891 0.30004 0.31387 Eigenvalues --- 0.33652 0.33973 0.34310 0.34491 0.34552 Eigenvalues --- 0.34611 0.34862 0.34979 0.35309 0.35393 Eigenvalues --- 0.35403 0.35477 0.35485 0.35523 0.35597 Eigenvalues --- 0.35721 0.36033 0.36552 0.37221 0.38402 Eigenvalues --- 0.38733 0.39611 0.41578 0.42050 0.42282 Eigenvalues --- 0.42989 0.43611 0.45202 0.45334 0.46558 Eigenvalues --- 0.46595 0.46836 0.47001 0.47301 0.47592 Eigenvalues --- 0.47893 0.49355 0.49640 0.50263 0.51384 Eigenvalues --- 0.52039 0.53408 0.53795 0.55241 0.58358 Eigenvalues --- 0.63971 0.66713 1.22660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.52817444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.52829577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 0.00000 0.00000 0.00000 0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 0.00000 0.00000 0.00000 0.00000 2.65085 R40 2.61730 0.00000 0.00000 0.00000 0.00000 2.61730 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62060 -0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86071 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A5 2.26208 -0.00000 0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 -0.00000 0.00000 -0.00000 -0.00000 1.77930 A8 1.95572 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 0.00000 0.00000 0.00000 0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 1.95779 -0.00000 0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 0.00000 0.00000 0.00000 0.00000 1.86127 A18 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A23 1.86378 -0.00000 0.00000 0.00000 0.00000 1.86378 A24 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A25 1.91192 0.00000 0.00000 0.00000 0.00000 1.91193 A26 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A27 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A29 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 -0.00000 0.00000 -0.00000 -0.00000 1.92274 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88547 -0.00000 0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 A34 1.93487 -0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A36 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A37 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13338 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A59 2.08721 -0.00000 0.00000 -0.00000 -0.00000 2.08721 A60 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A63 2.11025 0.00000 0.00000 0.00000 0.00000 2.11026 A64 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A65 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A66 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A67 2.13636 0.00000 0.00000 0.00000 0.00000 2.13636 A68 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 A69 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A70 2.08809 -0.00000 0.00000 -0.00000 -0.00000 2.08809 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A73 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 A76 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A77 2.12109 -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 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.866298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936793 8.035001 6.704505 2 9 0 -2.023457 10.801043 2.880059 3 9 0 2.345277 9.520311 -0.076654 4 8 0 1.115328 8.395895 4.412801 5 7 0 1.136695 11.175583 5.043781 6 7 0 2.199118 10.906172 5.847116 7 7 0 2.701062 12.568813 4.375626 8 7 0 -0.473038 7.343653 6.499077 9 7 0 3.681920 4.163802 12.059843 10 6 0 3.099425 11.771734 5.401955 11 6 0 1.460939 12.157454 4.175130 12 6 0 -0.068515 10.382251 5.129824 13 6 0 -0.037853 9.165709 4.169816 14 6 0 -1.324463 8.302666 4.377516 15 6 0 -1.316243 7.079949 3.460130 16 6 0 -1.447696 7.873811 5.809631 17 6 0 -2.167958 7.342352 8.069756 18 6 0 -0.856841 7.038217 7.787746 19 6 0 2.910420 4.656286 11.332882 20 6 0 0.107946 6.432738 8.707140 21 6 0 -0.194376 6.255877 10.066597 22 6 0 0.717597 5.674667 10.929424 23 6 0 1.968193 5.255155 10.448109 24 6 0 2.283185 5.431109 9.092535 25 6 0 1.361709 6.012772 8.237652 26 6 0 0.054773 9.653789 2.733160 27 6 0 1.168060 9.345050 1.949948 28 6 0 1.260240 9.832917 0.655113 29 6 0 0.277549 10.631125 0.088812 30 6 0 -0.837527 10.946282 0.858032 31 6 0 -0.927432 10.457420 2.151198 32 1 0 4.083867 11.831631 5.845173 33 1 0 0.766728 12.536248 3.436369 34 1 0 0.999887 7.991244 5.290272 35 1 0 -2.190028 8.926856 4.135198 36 1 0 -2.716634 7.183985 8.986948 37 1 0 -1.151451 6.586361 10.458644 38 1 0 0.474962 5.544661 11.978727 39 1 0 3.249353 5.108229 8.719405 40 1 0 1.603842 6.143071 7.188536 41 1 0 1.959714 8.732685 2.362553 42 1 0 0.387096 10.994923 -0.926180 43 1 0 -1.636702 11.567317 0.469619 44 1 0 -0.929748 11.019781 4.915906 45 1 0 -0.142094 10.036040 6.163385 46 1 0 -0.427859 6.472967 3.649212 47 1 0 -2.201592 6.462192 3.627374 48 1 0 -1.305941 7.385214 2.410559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807448 0.000000 3 F 8.722989 5.428469 0.000000 4 O 4.669244 4.240991 4.788767 0.000000 5 N 5.405049 3.848186 5.515383 2.850484 0.000000 6 N 5.946118 5.161843 6.085477 3.087612 1.358923 7 N 7.600298 5.261446 5.407656 4.464210 2.198810 8 N 2.567149 5.239717 7.478033 2.825361 4.403727 9 N 9.352711 12.683562 13.333168 9.109076 10.240526 10 C 7.217737 5.791901 5.970997 4.038732 2.082305 11 C 6.537002 3.957029 5.080772 3.784872 1.350466 12 C 4.026937 3.009755 5.803167 2.420995 1.445444 13 C 4.013353 2.877571 4.882372 1.407651 2.486558 14 C 2.843612 2.995473 5.898245 2.441827 3.841205 15 C 3.750237 3.831864 5.645435 2.924351 5.029818 16 C 1.744761 4.181218 7.193467 2.965265 4.262311 17 C 1.713120 6.238299 9.564351 5.026255 5.896687 18 C 2.548174 6.293270 8.846646 4.137994 5.349890 19 C 8.187031 11.556443 12.415943 8.068119 9.230391 20 C 3.980984 7.588139 9.575688 4.828059 6.080551 21 C 4.689328 8.697724 10.954083 6.185501 7.155693 22 C 6.064295 9.929017 11.771664 7.073164 8.067001 23 C 6.767644 10.196349 11.362412 6.856864 8.059133 24 C 6.303262 9.272444 10.039894 5.661604 7.120803 25 C 4.991700 7.942965 9.077331 4.513255 6.075036 26 C 5.228912 2.378405 3.627573 2.351227 2.970755 27 C 6.416530 3.629161 2.350250 2.639947 3.594946 28 C 7.579098 4.082930 1.345553 4.025698 4.591124 29 C 7.799952 3.621404 2.353037 4.939129 5.058288 30 C 6.860300 2.348642 3.610717 4.791085 4.633641 31 C 5.535183 1.360363 4.068430 3.679348 3.625385 32 H 8.027609 6.866834 6.590366 4.761112 3.123852 33 H 6.682664 3.332499 4.891731 4.268192 2.138237 34 H 4.183231 4.779614 5.740385 0.973152 3.196793 35 H 2.820354 2.261791 6.217788 3.359221 4.116963 36 H 2.445863 7.131458 10.640971 6.088964 6.806583 37 H 4.402223 8.715440 11.481624 6.705589 7.457702 38 H 6.757165 10.800806 12.831059 8.110662 8.957603 39 H 7.134019 9.711263 9.882028 5.823200 7.401778 40 H 4.942777 7.308692 8.046022 3.608126 5.490390 41 H 6.581420 4.517916 2.592054 2.242751 3.719421 42 H 8.833840 4.509525 2.594349 5.982473 6.019549 43 H 7.282945 2.558706 4.510522 5.760231 5.363594 44 H 4.016992 2.321361 6.156286 3.364554 2.076250 45 H 3.479556 3.860697 6.737291 2.708456 2.046307 46 H 4.250825 4.676513 5.555059 2.581114 5.148519 47 H 3.533127 4.406341 6.614072 3.918936 5.946968 48 H 4.638952 3.521811 4.906757 3.300453 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500778 6.471958 0.000000 9 N 9.287423 11.430375 7.635264 0.000000 10 C 1.325866 1.359183 5.794313 10.126569 0.000000 11 C 2.214983 1.321862 5.684511 11.445520 2.082910 12 C 2.435397 3.608382 3.357315 10.037930 3.469951 13 C 3.293415 4.373228 2.989102 10.055263 4.260522 14 C 4.620994 5.865565 2.479042 10.060428 5.714428 15 C 5.717993 6.863271 3.164764 10.365356 6.729165 16 C 4.742981 6.427410 1.306278 8.896195 6.003025 17 C 6.059067 8.041757 2.310798 7.761769 7.381187 18 C 5.297736 7.408693 1.378863 6.863922 6.614395 19 C 8.346295 10.538278 6.483471 1.168857 9.265053 20 C 5.706518 7.945922 2.458221 5.400183 6.955435 21 C 6.719976 8.979080 3.740068 4.834820 7.939314 22 C 7.442674 9.716771 4.881710 3.513940 8.567394 23 C 7.290848 9.534241 5.090805 2.593376 8.319205 24 C 6.365228 8.565668 4.240356 3.516737 7.381745 25 C 5.510106 7.725981 2.856604 4.838513 6.650299 26 C 3.982889 4.265900 4.449432 11.414166 4.569253 27 C 4.322974 4.315861 5.233867 11.635067 4.640617 28 C 5.384260 4.837696 6.584269 12.964230 5.447396 29 C 6.076688 5.291958 7.243089 14.025747 6.123191 30 C 5.840701 5.246683 6.703221 13.853087 6.068624 31 C 4.861739 4.751003 5.367129 12.610988 5.339515 32 H 2.099704 2.148291 6.429223 9.878223 1.081275 33 H 3.243546 2.150560 6.154692 12.367720 3.144755 34 H 3.200786 4.968371 2.012484 8.226160 4.325811 35 H 5.110084 6.102821 3.323027 10.952920 6.138104 36 H 6.919381 8.922561 3.353912 7.713993 8.229591 37 H 7.152151 9.361341 4.088020 5.638626 8.398104 38 H 8.325572 10.587793 5.844796 3.492554 9.429643 39 H 6.555088 8.650396 4.876799 3.498225 7.445150 40 H 4.984063 7.099754 2.496033 5.653808 6.091838 41 H 4.113823 4.395217 4.995851 10.857169 4.446654 42 H 7.012050 5.995057 8.319017 15.038513 6.928597 43 H 6.638381 5.922506 7.453040 14.745612 6.841098 44 H 3.266476 3.984242 4.028514 10.922810 4.127459 45 H 2.517624 4.206490 2.733342 9.158302 3.754977 46 H 5.602240 6.890367 2.980246 9.641641 6.602331 47 H 6.636450 7.866811 3.465769 10.535884 7.709810 48 H 6.040903 6.840121 4.172701 11.329825 6.899077 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550010 0.000000 14 C 4.760127 2.543235 1.563121 0.000000 15 C 5.831382 3.905112 2.547220 1.528628 0.000000 16 C 5.429673 2.942201 2.519058 1.500019 2.483476 17 C 7.177898 4.721424 4.803282 3.907214 4.694989 18 C 6.680545 4.343797 4.276258 3.667038 4.352132 19 C 10.469093 8.952019 8.963075 8.922299 9.258457 20 C 7.425771 5.331696 5.298840 4.928902 5.475245 21 C 8.501651 6.435413 6.577511 6.150779 6.751525 22 C 9.391462 7.510970 7.645284 7.348733 7.867761 23 C 9.340734 7.662862 7.663787 7.548577 7.934056 24 C 8.372614 6.763681 6.600577 6.594875 6.884660 25 C 7.366888 5.549458 5.333580 5.230658 5.579875 26 C 3.213241 2.507959 1.520126 2.536086 3.005465 27 C 3.598170 3.566022 2.532628 3.632124 3.685525 28 C 4.223064 4.700041 3.805699 4.783162 4.699491 29 C 4.519744 5.059002 4.347587 5.136258 5.149447 30 C 4.213434 4.376953 3.844195 4.428610 4.684935 31 C 3.562406 3.100904 2.556303 3.123634 3.643047 32 H 3.126492 4.455861 5.186765 6.622510 7.578132 33 H 1.082212 2.864459 3.542009 4.814774 5.840422 34 H 4.337443 2.623764 1.926576 2.516487 3.089390 35 H 4.875236 2.758310 2.165666 1.094319 2.151810 36 H 8.083384 5.667349 5.857292 4.943324 5.702424 37 H 8.794556 6.631580 6.887852 6.321056 7.017834 38 H 10.276054 8.402685 8.622880 8.283895 8.839232 39 H 8.575571 7.190872 6.925867 7.069386 7.238254 40 H 6.728583 5.000572 4.576481 4.597897 4.827592 41 H 3.906821 3.806911 2.728366 3.876959 3.829896 42 H 5.341159 6.103944 5.431002 6.189255 6.121119 43 H 4.865641 5.057776 4.692067 5.101676 5.402066 44 H 2.749261 1.092670 2.188541 2.797923 4.217930 45 H 3.320131 1.092485 2.177765 2.755342 4.174289 46 H 6.013114 4.195693 2.770197 2.163822 1.092430 47 H 6.793393 4.708953 3.504999 2.172422 1.092446 48 H 5.791684 4.231767 2.805921 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225956 5.763775 10.348187 6.787226 27 C 4.889159 7.252025 6.595573 10.632956 7.434047 28 C 6.143294 8.540046 7.947756 11.980623 8.816129 29 C 6.580807 8.971733 8.571430 13.002300 9.588055 30 C 5.859242 8.171127 7.955771 12.780205 9.103543 31 C 4.508863 6.802344 6.592921 11.518922 7.762117 32 H 6.801749 8.011724 7.152692 9.109198 7.290188 33 H 5.681053 7.553623 7.197139 11.359758 8.091221 34 H 2.504833 4.264017 3.254701 7.161369 3.859986 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703997 2.724824 4.581296 2.162741 38 H 6.868719 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922444 7.179336 6.343258 9.898872 6.998042 42 H 7.647154 10.039743 9.650669 14.029614 10.662660 43 H 6.495647 8.711753 8.641523 13.654638 9.862274 44 H 3.311214 5.000342 4.909749 9.819294 6.040797 45 H 2.550485 3.872252 3.483728 8.061221 4.417805 46 H 2.769448 4.829594 4.198928 8.572235 5.086388 47 H 2.706155 4.528859 4.410085 9.421720 5.580220 48 H 3.436934 5.724633 5.407054 10.238778 6.523283 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086235 9.135179 9.084581 7.952264 6.727891 27 C 8.790860 9.711107 9.464999 8.220644 7.118764 28 C 10.172864 11.097160 10.833276 9.571438 8.491095 29 C 10.905123 11.928075 11.792980 10.589135 9.429113 30 C 10.354285 11.473503 11.499156 10.390526 9.145215 31 C 8.991323 10.131046 10.212098 9.151723 7.876547 32 H 8.198343 8.665425 8.301394 7.399628 6.855160 33 H 9.182958 10.160195 10.179506 9.207326 8.121703 34 H 5.220254 6.102971 5.918369 4.760079 3.568237 35 H 6.804282 8.074188 8.403870 7.536914 6.159290 36 H 2.896345 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374186 9.180719 8.801677 7.503180 6.501717 42 H 11.984900 12.998834 12.838196 11.615759 10.476045 43 H 11.063168 12.234114 12.345401 11.285976 10.009284 44 H 7.054444 8.212574 8.499074 7.681174 6.430778 45 H 5.433916 6.517344 6.757888 5.972210 4.769769 46 H 6.425300 7.412883 7.310891 6.169684 4.946526 47 H 6.747968 7.903277 8.084954 7.144533 5.844122 48 H 7.818306 8.921420 8.936404 7.832571 6.554004 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383565 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537257 5.464228 6.237342 7.004638 7.062261 33 H 3.051222 3.543200 3.909851 3.882645 3.427747 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744681 4.028271 4.983602 5.036538 4.080094 36 H 7.272585 8.323487 9.604782 10.001237 9.152333 37 H 8.399238 9.240585 10.604980 11.222102 10.548897 38 H 10.126302 10.747081 12.133838 12.933721 12.432618 39 H 8.167166 8.252756 9.555734 10.668699 10.610685 40 H 5.880062 6.155110 7.511234 8.503397 8.313026 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756736 4.000304 4.935488 4.990937 4.059587 45 H 3.457068 4.466209 5.687605 6.118060 5.427609 46 H 3.345103 3.699097 4.806617 5.519450 5.288579 47 H 4.009625 4.741222 5.672777 6.003963 5.443987 48 H 2.664966 3.189640 3.957035 4.293470 3.912922 31 32 33 34 35 31 C 0.000000 32 H 6.375501 0.000000 33 H 2.973781 4.159594 0.000000 34 H 4.432874 4.956553 4.914100 0.000000 35 H 2.805893 7.122042 4.717890 3.519250 0.000000 36 H 7.787433 8.815791 8.461055 5.303736 5.182122 37 H 9.167822 8.729578 9.401751 5.771831 6.822209 38 H 11.076201 9.495823 11.042612 7.141200 8.947757 39 H 9.444614 7.359467 9.447188 5.013066 8.073644 40 H 7.098995 6.349399 7.460042 2.717336 5.609437 41 H 3.369717 5.122903 4.128364 3.168997 4.516673 42 H 3.389270 7.759988 4.642375 6.931225 6.044504 43 H 2.136034 7.854384 3.939152 6.555806 4.551338 44 H 2.821323 5.163233 2.714173 3.610495 2.564789 45 H 4.109983 4.602624 3.809673 2.499528 3.088343 46 H 4.285964 7.341198 6.183504 2.652678 3.059901 47 H 4.445721 8.559001 6.763252 3.918252 2.516464 48 H 3.106282 7.785706 5.646361 3.738564 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229987 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794194 4.299041 4.957659 2.474301 0.000000 41 H 8.255260 8.934918 10.239081 7.430305 5.488430 42 H 11.064651 12.305153 14.008915 11.656886 9.532553 43 H 9.639748 11.172557 13.160208 11.560810 9.223200 44 H 5.871940 7.101149 9.046192 8.177893 5.946951 45 H 4.768122 5.600745 7.373700 6.505265 4.387988 46 H 5.851108 6.848709 8.429570 6.410246 4.094320 47 H 5.432430 6.912631 8.817647 7.581214 5.221594 48 H 6.729000 8.089111 9.905003 8.107830 5.730517 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483236 5.988712 4.535311 0.000000 45 H 4.534607 7.173662 6.082568 1.773231 0.000000 46 H 3.530202 6.484324 6.125644 4.746569 4.370151 47 H 4.906259 6.926891 6.029330 4.904031 4.842032 48 H 3.533056 5.199058 4.622405 4.430390 4.739739 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372068 0.0717520 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6659288067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000003 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2649 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1355 728. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000002234 -0.000000162 2 9 -0.000001156 -0.000000517 0.000000601 3 9 -0.000000228 0.000002755 0.000000457 4 8 0.000000214 0.000000725 -0.000000089 5 7 -0.000001521 0.000000550 0.000000365 6 7 -0.000001405 0.000001226 0.000001458 7 7 -0.000002501 0.000001689 0.000001529 8 7 0.000001009 -0.000000788 -0.000000427 9 7 0.000001969 -0.000000081 -0.000001094 10 6 -0.000001497 0.000001268 0.000000663 11 6 -0.000001774 0.000001175 0.000001236 12 6 -0.000000977 -0.000000262 0.000000401 13 6 -0.000000379 0.000000194 0.000000236 14 6 0.000000300 -0.000000620 -0.000000307 15 6 0.000000921 -0.000000318 -0.000000502 16 6 -0.000000024 -0.000001012 -0.000000437 17 6 0.000000485 -0.000002126 -0.000000690 18 6 0.000000273 -0.000001347 -0.000000233 19 6 0.000001991 -0.000000451 -0.000000782 20 6 0.000000906 -0.000001070 -0.000000557 21 6 0.000000966 -0.000001650 -0.000000754 22 6 0.000001055 -0.000001324 -0.000000830 23 6 0.000001383 -0.000000522 -0.000000860 24 6 0.000001573 -0.000000009 -0.000000894 25 6 0.000001175 -0.000000218 -0.000000721 26 6 -0.000000597 0.000000658 0.000000395 27 6 -0.000000127 0.000001478 0.000000205 28 6 -0.000000490 0.000002016 0.000000351 29 6 -0.000000868 0.000001543 0.000000737 30 6 -0.000000932 0.000000658 0.000000603 31 6 -0.000000828 0.000000309 0.000000295 32 1 -0.000001851 0.000001946 0.000001241 33 1 -0.000002056 0.000000799 0.000001284 34 1 0.000000295 0.000000354 0.000000003 35 1 -0.000000183 -0.000000974 -0.000000030 36 1 0.000000596 -0.000002715 -0.000000698 37 1 0.000000791 -0.000002321 -0.000000678 38 1 0.000001255 -0.000001866 -0.000000841 39 1 0.000001751 0.000000628 -0.000000837 40 1 0.000001235 0.000000201 -0.000000692 41 1 0.000000120 0.000001780 0.000000211 42 1 -0.000000963 0.000001901 0.000000779 43 1 -0.000001342 0.000000356 0.000000801 44 1 -0.000001385 -0.000000494 0.000000638 45 1 -0.000000889 -0.000000521 0.000000491 46 1 0.000001285 0.000000091 -0.000000647 47 1 0.000001240 -0.000000877 -0.000000759 48 1 0.000000832 0.000000016 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002755 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000066 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= -3.73D-11 DEPred=-3.87D-12 R= 9.64D+00 Trust test= 9.64D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00238 0.00319 0.00386 0.00720 Eigenvalues --- 0.00883 0.00958 0.01197 0.01268 0.01630 Eigenvalues --- 0.01640 0.01805 0.01882 0.02041 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02180 0.02208 0.02209 0.02215 0.02231 Eigenvalues --- 0.02237 0.02253 0.02256 0.02266 0.02273 Eigenvalues --- 0.02357 0.02435 0.02499 0.03339 0.04173 Eigenvalues --- 0.04445 0.04672 0.05008 0.05035 0.05317 Eigenvalues --- 0.05562 0.05647 0.05939 0.06607 0.06761 Eigenvalues --- 0.07577 0.08393 0.08815 0.09574 0.12765 Eigenvalues --- 0.15330 0.15649 0.15852 0.15963 0.15990 Eigenvalues --- 0.15998 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16021 0.16046 0.16178 0.16492 0.16920 Eigenvalues --- 0.19168 0.19481 0.20576 0.22029 0.22199 Eigenvalues --- 0.22699 0.22967 0.23194 0.23414 0.24192 Eigenvalues --- 0.24501 0.24714 0.24869 0.24964 0.25009 Eigenvalues --- 0.25112 0.25273 0.25995 0.26088 0.26371 Eigenvalues --- 0.27986 0.29567 0.29888 0.29968 0.31443 Eigenvalues --- 0.33613 0.33981 0.34306 0.34497 0.34557 Eigenvalues --- 0.34614 0.34884 0.34998 0.35306 0.35392 Eigenvalues --- 0.35407 0.35477 0.35487 0.35527 0.35608 Eigenvalues --- 0.35720 0.36009 0.36583 0.37228 0.38388 Eigenvalues --- 0.38710 0.39476 0.41589 0.42172 0.42334 Eigenvalues --- 0.42943 0.43682 0.45201 0.45311 0.46568 Eigenvalues --- 0.46600 0.46820 0.47016 0.47322 0.47627 Eigenvalues --- 0.47900 0.49341 0.49646 0.50324 0.51682 Eigenvalues --- 0.52016 0.53396 0.53771 0.55097 0.58325 Eigenvalues --- 0.63503 0.66741 1.22629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.63659566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53290148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 -0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 0.00000 0.00000 0.00000 0.00000 2.65085 R40 2.61730 0.00000 0.00000 0.00000 0.00000 2.61731 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86070 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 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.519585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936791 8.035009 6.704507 2 9 0 -2.023457 10.801043 2.880056 3 9 0 2.345280 9.520308 -0.076652 4 8 0 1.115328 8.395897 4.412803 5 7 0 1.136691 11.175586 5.043783 6 7 0 2.199112 10.906178 5.847123 7 7 0 2.701059 12.568816 4.375630 8 7 0 -0.473038 7.343654 6.499076 9 7 0 3.681921 4.163794 12.059838 10 6 0 3.099422 11.771736 5.401958 11 6 0 1.460936 12.157458 4.175134 12 6 0 -0.068518 10.382252 5.129823 13 6 0 -0.037854 9.165710 4.169816 14 6 0 -1.324463 8.302666 4.377516 15 6 0 -1.316240 7.079948 3.460131 16 6 0 -1.447696 7.873813 5.809631 17 6 0 -2.167956 7.342358 8.069757 18 6 0 -0.856840 7.038220 7.787746 19 6 0 2.910420 4.656281 11.332877 20 6 0 0.107947 6.432739 8.707139 21 6 0 -0.194373 6.255881 10.066597 22 6 0 0.717600 5.674669 10.929423 23 6 0 1.968193 5.255151 10.448106 24 6 0 2.283183 5.431103 9.092531 25 6 0 1.361708 6.012769 8.237649 26 6 0 0.054773 9.653788 2.733159 27 6 0 1.168061 9.345048 1.949949 28 6 0 1.260242 9.832914 0.655114 29 6 0 0.277552 10.631120 0.088811 30 6 0 -0.837526 10.946279 0.858029 31 6 0 -0.927432 10.457418 2.151196 32 1 0 4.083863 11.831632 5.845176 33 1 0 0.766725 12.536253 3.436373 34 1 0 0.999885 7.991244 5.290273 35 1 0 -2.190029 8.926854 4.135197 36 1 0 -2.716631 7.183994 8.986951 37 1 0 -1.151446 6.586369 10.458646 38 1 0 0.474967 5.544665 11.978726 39 1 0 3.249350 5.108220 8.719399 40 1 0 1.603838 6.143065 7.188532 41 1 0 1.959714 8.732684 2.362555 42 1 0 0.387099 10.994918 -0.926182 43 1 0 -1.636700 11.567312 0.469615 44 1 0 -0.929752 11.019781 4.915904 45 1 0 -0.142099 10.036042 6.163384 46 1 0 -0.427856 6.472967 3.649214 47 1 0 -2.201589 6.462189 3.627376 48 1 0 -1.305939 7.385212 2.410560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807447 0.000000 3 F 8.722987 5.428469 0.000000 4 O 4.669241 4.240991 4.788767 0.000000 5 N 5.405042 3.848186 5.515387 2.850484 0.000000 6 N 5.946109 5.161844 6.085484 3.087616 1.358924 7 N 7.600291 5.261446 5.407661 4.464211 2.198810 8 N 2.567149 5.239718 7.478031 2.825359 4.403727 9 N 9.352711 12.683564 13.333163 9.109074 10.240529 10 C 7.217730 5.791902 5.970999 4.038730 2.082305 11 C 6.536996 3.957030 5.080779 3.784874 1.350466 12 C 4.026930 3.009755 5.803168 2.420995 1.445445 13 C 4.013350 2.877571 4.882372 1.407651 2.486559 14 C 2.843612 2.995474 5.898244 2.441826 3.841205 15 C 3.750240 3.831865 5.645434 2.924351 5.029819 16 C 1.744761 4.181218 7.193465 2.965264 4.262310 17 C 1.713120 6.238299 9.564348 5.026252 5.896681 18 C 2.548174 6.293271 8.846643 4.137992 5.349888 19 C 8.187032 11.556446 12.415938 8.068117 9.230394 20 C 3.980984 7.588140 9.575685 4.828057 6.080550 21 C 4.689328 8.697725 10.954079 6.185497 7.155690 22 C 6.064296 9.929018 11.771659 7.073160 8.066999 23 C 6.767644 10.196351 11.362407 6.856861 8.059135 24 C 6.303262 9.272446 10.039889 5.661603 7.120807 25 C 4.991700 7.942966 9.077326 4.513253 6.075039 26 C 5.228910 2.378405 3.627573 2.351227 2.970757 27 C 6.416528 3.629161 2.350249 2.639947 3.594949 28 C 7.579096 4.082930 1.345553 4.025698 4.591127 29 C 7.799950 3.621404 2.353037 4.939129 5.058291 30 C 6.860300 2.348642 3.610717 4.791085 4.633643 31 C 5.535182 1.360363 4.068430 3.679348 3.625387 32 H 8.027601 6.866835 6.590368 4.761110 3.123852 33 H 6.682659 3.332501 4.891739 4.268195 2.138236 34 H 4.183227 4.779614 5.740384 0.973152 3.196796 35 H 2.820354 2.261792 6.217788 3.359221 4.116963 36 H 2.445863 7.131458 10.640968 6.088961 6.806575 37 H 4.402224 8.715441 11.481620 6.705585 7.457696 38 H 6.757166 10.800807 12.831054 8.110659 8.957599 39 H 7.134018 9.711265 9.882024 5.823199 7.401785 40 H 4.942777 7.308693 8.046018 3.608125 5.490395 41 H 6.581418 4.517917 2.592054 2.242751 3.719424 42 H 8.833839 4.509525 2.594349 5.982473 6.019552 43 H 7.282945 2.558706 4.510521 5.760231 5.363596 44 H 4.016986 2.321360 6.156287 3.364555 2.076250 45 H 3.479547 3.860697 6.737291 2.708456 2.046307 46 H 4.250829 4.676514 5.555056 2.581113 5.148519 47 H 3.533132 4.406344 6.614071 3.918936 5.946968 48 H 4.638954 3.521812 4.906757 3.300454 5.221805 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500778 6.471957 0.000000 9 N 9.287426 11.430377 7.635264 0.000000 10 C 1.325866 1.359183 5.794311 10.126571 0.000000 11 C 2.214984 1.321862 5.684512 11.445522 2.082910 12 C 2.435398 3.608382 3.357316 10.037933 3.469952 13 C 3.293418 4.373229 2.989101 10.055263 4.260521 14 C 4.620995 5.865566 2.479042 10.060428 5.714428 15 C 5.717995 6.863272 3.164762 10.365352 6.729163 16 C 4.742979 6.427408 1.306278 8.896195 6.003023 17 C 6.059059 8.041750 2.310798 7.761770 7.381179 18 C 5.297732 7.408689 1.378863 6.863923 6.614391 19 C 8.346297 10.538279 6.483471 1.168857 9.265054 20 C 5.706516 7.945920 2.458221 5.400184 6.955432 21 C 6.719970 8.979075 3.740068 4.834820 7.939307 22 C 7.442670 9.716767 4.881710 3.513941 8.567389 23 C 7.290849 9.534241 5.090804 2.593376 8.319204 24 C 6.365233 8.565671 4.240355 3.516738 7.381748 25 C 5.510110 7.725983 2.856603 4.838514 6.650301 26 C 3.982893 4.265903 4.449431 11.414165 4.569253 27 C 4.322980 4.315865 5.233865 11.635064 4.640618 28 C 5.384267 4.837701 6.584267 12.964226 5.447398 29 C 6.076694 5.291963 7.243088 14.025745 6.123192 30 C 5.840704 5.246687 6.703221 13.853086 6.068626 31 C 4.861742 4.751005 5.367129 12.610988 5.339516 32 H 2.099704 2.148291 6.429220 9.878224 1.081275 33 H 3.243546 2.150560 6.154693 12.367723 3.144755 34 H 3.200791 4.968372 2.012481 8.226159 4.325811 35 H 5.110085 6.102822 3.323027 10.952921 6.138104 36 H 6.919371 8.922553 3.353911 7.713994 8.229582 37 H 7.152142 9.361332 4.088020 5.638627 8.398095 38 H 8.325566 10.587788 5.844796 3.492554 9.429637 39 H 6.555097 8.650402 4.876799 3.498226 7.445156 40 H 4.984072 7.099759 2.496032 5.653809 6.091843 41 H 4.113830 4.395221 4.995848 10.857165 4.446655 42 H 7.012055 5.995062 8.319015 15.038510 6.928600 43 H 6.638384 5.922510 7.453040 14.745612 6.841100 44 H 3.266476 3.984243 4.028515 10.922814 4.127460 45 H 2.517623 4.206490 2.733343 9.158306 3.754978 46 H 5.602242 6.890367 2.980244 9.641635 6.602329 47 H 6.636451 7.866812 3.465766 10.535877 7.709808 48 H 6.040907 6.840123 4.172700 11.329821 6.899077 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346186 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831385 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942200 2.519057 1.500018 2.483476 17 C 7.177892 4.721420 4.803279 3.907214 4.694990 18 C 6.680543 4.343796 4.276257 3.667038 4.352131 19 C 10.469095 8.952022 8.963075 8.922299 9.258453 20 C 7.425770 5.331696 5.298839 4.928901 5.475243 21 C 8.501647 6.435411 6.577510 6.150779 6.751524 22 C 9.391460 7.510970 7.645283 7.348732 7.867759 23 C 9.340735 7.662864 7.663786 7.548576 7.934052 24 C 8.372618 6.763685 6.600578 6.594874 6.884655 25 C 7.366891 5.549461 5.333580 5.230657 5.579871 26 C 3.213246 2.507959 1.520126 2.536086 3.005465 27 C 3.598177 3.566023 2.532628 3.632123 3.685523 28 C 4.223071 4.700042 3.805699 4.783161 4.699489 29 C 4.519750 5.059002 4.347587 5.136257 5.149446 30 C 4.213439 4.376954 3.844195 4.428609 4.684935 31 C 3.562410 3.100904 2.556304 3.123635 3.643047 32 H 3.126492 4.455861 5.186764 6.622509 7.578130 33 H 1.082211 2.864459 3.542012 4.814777 5.840426 34 H 4.337446 2.623766 1.926576 2.516486 3.089388 35 H 4.875238 2.758310 2.165666 1.094319 2.151810 36 H 8.083377 5.667344 5.857289 4.943323 5.702426 37 H 8.794549 6.631577 6.887850 6.321057 7.017834 38 H 10.276051 8.402684 8.622878 8.283895 8.839230 39 H 8.575578 7.190878 6.925868 7.069385 7.238248 40 H 6.728589 5.000576 4.576481 4.597895 4.827586 41 H 3.906827 3.806911 2.728366 3.876958 3.829894 42 H 5.341165 6.103945 5.431002 6.189255 6.121119 43 H 4.865644 5.057777 4.692067 5.101676 5.402066 44 H 2.749261 1.092670 2.188541 2.797923 4.217930 45 H 3.320131 1.092485 2.177765 2.755341 4.174288 46 H 6.013116 4.195693 2.770197 2.163822 1.092431 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791689 4.231768 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607032 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231331 0.000000 21 C 4.723376 3.010454 2.498816 3.715094 1.403853 22 C 5.978043 4.391504 3.769385 2.451194 2.425879 23 C 6.327807 5.207755 4.270558 1.424520 2.806812 24 C 5.537484 4.950920 3.760989 2.452127 2.425583 25 C 4.153493 3.775516 2.485139 3.717392 1.403108 26 C 3.858808 6.225954 5.763773 10.348186 6.787225 27 C 4.889158 7.252023 6.595571 10.632953 7.434044 28 C 6.143293 8.540044 7.947754 11.980620 8.816126 29 C 6.580806 8.971732 8.571428 13.002297 9.588053 30 C 5.859242 8.171127 7.955770 12.780204 9.103543 31 C 4.508863 6.802343 6.592921 11.518923 7.762116 32 H 6.801745 8.011715 7.152687 9.109198 7.290184 33 H 5.681053 7.553618 7.197137 11.359761 8.091221 34 H 2.504830 4.264012 3.254697 7.161368 3.859983 35 H 2.112744 4.241684 4.322667 9.800969 5.692448 36 H 3.490187 1.080448 2.217694 6.599728 2.936140 37 H 4.833075 2.703998 2.724824 4.581296 2.162741 38 H 6.868719 5.049434 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769445 4.054787 2.686130 4.592742 2.151225 41 H 4.922442 7.179333 6.343255 9.898868 6.998038 42 H 7.647153 10.039742 9.650667 14.029611 10.662658 43 H 6.495647 8.711753 8.641522 13.654638 9.862274 44 H 3.311213 5.000338 4.909748 9.819298 6.040798 45 H 2.550482 3.872246 3.483726 8.061226 4.417805 46 H 2.769449 4.829596 4.198927 8.572230 5.086385 47 H 2.706155 4.528861 4.410084 9.421714 5.580217 48 H 3.436934 5.724633 5.407054 10.238775 6.523281 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786997 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086233 9.135177 9.084580 7.952263 6.727890 27 C 8.790857 9.711104 9.464996 8.220641 7.118761 28 C 10.172861 11.097156 10.833273 9.571434 8.491092 29 C 10.905121 11.928072 11.792977 10.589132 9.429111 30 C 10.354284 11.473502 11.499155 10.390525 9.145214 31 C 8.991322 10.131045 10.212098 9.151723 7.876547 32 H 8.198335 8.665419 8.301393 7.399630 6.855161 33 H 9.182955 10.160194 10.179507 9.207330 8.121706 34 H 5.220250 6.102967 5.918367 4.760078 3.568236 35 H 6.804282 8.074188 8.403871 7.536914 6.159289 36 H 2.896345 4.224358 5.272854 5.299238 4.308836 37 H 1.085777 2.132172 3.391814 3.872672 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871860 3.408053 2.156705 1.084877 2.147903 40 H 3.395519 3.872864 3.397936 2.143271 1.084551 41 H 8.374181 9.180714 8.801672 7.503176 6.501714 42 H 11.984898 12.998832 12.838193 11.615756 10.476043 43 H 11.063168 12.234114 12.345401 11.285975 10.009284 44 H 7.054444 8.212576 8.499077 7.681178 6.430782 45 H 5.433914 6.517344 6.757891 5.972215 4.769773 46 H 6.425298 7.412880 7.310887 6.169677 4.946520 47 H 6.747967 7.903274 8.084948 7.144525 5.844115 48 H 7.818304 8.921418 8.936401 7.832566 6.554000 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386907 0.000000 30 C 2.445985 2.789016 2.383565 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537258 5.464229 6.237344 7.004640 7.062262 33 H 3.051228 3.543207 3.909860 3.882653 3.427754 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744681 4.028271 4.983602 5.036538 4.080094 36 H 7.272583 8.323484 9.604780 10.001235 9.152332 37 H 8.399236 9.240582 10.604977 11.222100 10.548896 38 H 10.126300 10.747077 12.133834 12.933719 12.432617 39 H 8.167165 8.252753 9.555731 10.668696 10.610685 40 H 5.880062 6.155108 7.511231 8.503395 8.313025 41 H 2.148158 1.082566 2.148284 3.406412 3.871454 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756737 4.000305 4.935489 4.990938 4.059588 45 H 3.457068 4.466210 5.687606 6.118061 5.427609 46 H 3.345102 3.699094 4.806615 5.519448 5.288578 47 H 4.009625 4.741221 5.672777 6.003963 5.443988 48 H 2.664966 3.189639 3.957034 4.293470 3.912922 31 32 33 34 35 31 C 0.000000 32 H 6.375502 0.000000 33 H 2.973786 4.159594 0.000000 34 H 4.432874 4.956553 4.914103 0.000000 35 H 2.805893 7.122042 4.717893 3.519250 0.000000 36 H 7.787431 8.815782 8.461050 5.303732 5.182122 37 H 9.167821 8.729567 9.401746 5.771826 6.822209 38 H 11.076201 9.495816 11.042609 7.141197 8.947758 39 H 9.444614 7.359473 9.447194 5.013066 8.073644 40 H 7.098995 6.349403 7.460047 2.717336 5.609436 41 H 3.369717 5.122903 4.128371 3.168996 4.516673 42 H 3.389269 7.759990 4.642382 6.931224 6.044504 43 H 2.136034 7.854385 3.939157 6.555806 4.551338 44 H 2.821324 5.163234 2.714173 3.610497 2.564789 45 H 4.109983 4.602625 3.809673 2.499529 3.088342 46 H 4.285963 7.341195 6.183507 2.652675 3.059901 47 H 4.445722 8.558999 6.763256 3.918249 2.516464 48 H 3.106282 7.785706 5.646367 3.738563 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229989 0.000000 38 H 4.671662 2.457847 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794194 4.299041 4.957660 2.474301 0.000000 41 H 8.255257 8.934913 10.239076 7.430301 5.488427 42 H 11.064650 12.305150 14.008912 11.656883 9.532550 43 H 9.639748 11.172556 13.160208 11.560809 9.223199 44 H 5.871935 7.101147 9.046192 8.177899 5.946956 45 H 4.768115 5.600741 7.373699 6.505273 4.387994 46 H 5.851110 6.848709 8.429568 6.410239 4.094312 47 H 5.432432 6.912632 8.817645 7.581205 5.221585 48 H 6.729001 8.089111 9.905002 8.107824 5.730511 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483237 5.988712 4.535311 0.000000 45 H 4.534607 7.173663 6.082568 1.773231 0.000000 46 H 3.530198 6.484322 6.125643 4.746569 4.370150 47 H 4.906258 6.926891 6.029332 4.904031 4.842031 48 H 3.533055 5.199057 4.622406 4.430391 4.739738 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372066 0.0717520 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6659331698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000003 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1354 252. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 -0.000002162 -0.000000516 2 9 -0.000000999 -0.000000607 0.000000467 3 9 -0.000000126 0.000002740 0.000000357 4 8 0.000000118 0.000000705 0.000000113 5 7 -0.000001581 0.000000823 0.000001380 6 7 -0.000001093 0.000000424 0.000000035 7 7 -0.000001846 0.000001644 0.000001244 8 7 0.000000179 -0.000000723 -0.000000448 9 7 0.000001988 -0.000000100 -0.000001079 10 6 -0.000002145 0.000001899 0.000001704 11 6 -0.000002026 0.000000584 0.000000943 12 6 -0.000001076 -0.000000050 0.000000664 13 6 -0.000000198 0.000000299 0.000000086 14 6 0.000000144 -0.000000569 -0.000000065 15 6 0.000000938 -0.000000339 -0.000000532 16 6 0.000000638 -0.000001193 -0.000000161 17 6 0.000000534 -0.000002153 -0.000000471 18 6 0.000001011 -0.000001386 -0.000000667 19 6 0.000001598 -0.000000185 -0.000001134 20 6 0.000001037 -0.000001097 -0.000000726 21 6 0.000001004 -0.000001679 -0.000000738 22 6 0.000001419 -0.000001481 -0.000000832 23 6 0.000001546 -0.000000593 -0.000000881 24 6 0.000001350 0.000000036 -0.000000700 25 6 0.000001248 -0.000000277 -0.000000602 26 6 -0.000000313 0.000000652 0.000000252 27 6 -0.000000304 0.000001504 0.000000402 28 6 -0.000000393 0.000001848 0.000000602 29 6 -0.000000735 0.000001565 0.000000455 30 6 -0.000001175 0.000000759 0.000000700 31 6 -0.000000905 0.000000256 0.000000749 32 1 -0.000001855 0.000001998 0.000001210 33 1 -0.000002148 0.000000886 0.000001115 34 1 0.000000346 0.000000494 -0.000000223 35 1 -0.000000122 -0.000001024 -0.000000051 36 1 0.000000423 -0.000002754 -0.000000422 37 1 0.000000682 -0.000002283 -0.000000641 38 1 0.000001225 -0.000001841 -0.000000893 39 1 0.000001604 0.000000683 -0.000000795 40 1 0.000001184 0.000000177 -0.000000519 41 1 0.000000020 0.000001877 0.000000115 42 1 -0.000000956 0.000001940 0.000000674 43 1 -0.000001413 0.000000419 0.000000744 44 1 -0.000001338 -0.000000562 0.000000642 45 1 -0.000000859 -0.000000416 0.000000319 46 1 0.000001197 0.000000151 -0.000000669 47 1 0.000001275 -0.000000855 -0.000000788 48 1 0.000000831 -0.000000033 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002754 RMS 0.000001072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000079 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= -1.82D-11 DEPred=-6.52D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00237 0.00320 0.00378 0.00722 Eigenvalues --- 0.00879 0.00958 0.01199 0.01266 0.01631 Eigenvalues --- 0.01641 0.01805 0.01883 0.02041 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02213 0.02215 0.02231 Eigenvalues --- 0.02237 0.02253 0.02257 0.02270 0.02310 Eigenvalues --- 0.02356 0.02438 0.02591 0.03340 0.04165 Eigenvalues --- 0.04434 0.04661 0.05003 0.05033 0.05324 Eigenvalues --- 0.05559 0.05647 0.05938 0.06606 0.06762 Eigenvalues --- 0.07568 0.08392 0.08801 0.09569 0.12769 Eigenvalues --- 0.15327 0.15663 0.15858 0.15965 0.15993 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16022 0.16045 0.16179 0.16496 0.16913 Eigenvalues --- 0.19166 0.19483 0.20569 0.22023 0.22198 Eigenvalues --- 0.22669 0.22974 0.23186 0.23415 0.24200 Eigenvalues --- 0.24495 0.24695 0.24854 0.24961 0.25013 Eigenvalues --- 0.25110 0.25279 0.25956 0.26082 0.26351 Eigenvalues --- 0.28117 0.29565 0.29892 0.29984 0.31433 Eigenvalues --- 0.33607 0.34010 0.34321 0.34501 0.34552 Eigenvalues --- 0.34612 0.34890 0.35008 0.35328 0.35396 Eigenvalues --- 0.35407 0.35484 0.35490 0.35530 0.35587 Eigenvalues --- 0.35737 0.36013 0.36611 0.37223 0.38393 Eigenvalues --- 0.38657 0.39646 0.41571 0.42088 0.42287 Eigenvalues --- 0.43087 0.43649 0.45205 0.45391 0.46574 Eigenvalues --- 0.46659 0.46896 0.47059 0.47390 0.47635 Eigenvalues --- 0.47892 0.49375 0.49630 0.50239 0.51518 Eigenvalues --- 0.52054 0.53386 0.53712 0.55039 0.58327 Eigenvalues --- 0.63536 0.66762 1.22602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.94489713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.52653834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 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0.02631 -0.00000 0.00000 0.00000 0.00000 0.02631 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 -0.00000 -0.00000 -0.02211 D106 3.10394 0.00000 0.00000 0.00000 0.00000 3.10394 D107 -3.12642 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D108 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D109 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D110 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 -0.00000 0.00000 -0.00000 -0.00000 -3.13069 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12637 0.00000 0.00000 0.00000 0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.234683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936792 8.035002 6.704505 2 9 0 -2.023457 10.801042 2.880060 3 9 0 2.345277 9.520312 -0.076655 4 8 0 1.115329 8.395897 4.412801 5 7 0 1.136694 11.175584 5.043781 6 7 0 2.199115 10.906174 5.847119 7 7 0 2.701062 12.568814 4.375629 8 7 0 -0.473037 7.343653 6.499076 9 7 0 3.681920 4.163800 12.059842 10 6 0 3.099422 11.771739 5.401961 11 6 0 1.460941 12.157451 4.175128 12 6 0 -0.068516 10.382252 5.129823 13 6 0 -0.037852 9.165709 4.169816 14 6 0 -1.324462 8.302666 4.377516 15 6 0 -1.316241 7.079949 3.460129 16 6 0 -1.447696 7.873811 5.809631 17 6 0 -2.167957 7.342352 8.069755 18 6 0 -0.856840 7.038217 7.787745 19 6 0 2.910419 4.656285 11.332881 20 6 0 0.107947 6.432738 8.707140 21 6 0 -0.194374 6.255881 10.066598 22 6 0 0.717599 5.674671 10.929424 23 6 0 1.968193 5.255153 10.448109 24 6 0 2.283183 5.431104 9.092534 25 6 0 1.361708 6.012767 8.237651 26 6 0 0.054773 9.653789 2.733160 27 6 0 1.168060 9.345050 1.949948 28 6 0 1.260239 9.832917 0.655113 29 6 0 0.277548 10.631124 0.088812 30 6 0 -0.837528 10.946282 0.858032 31 6 0 -0.927432 10.457419 2.151198 32 1 0 4.083862 11.831637 5.845182 33 1 0 0.766733 12.536243 3.436364 34 1 0 0.999888 7.991245 5.290272 35 1 0 -2.190028 8.926856 4.135198 36 1 0 -2.716633 7.183986 8.986948 37 1 0 -1.151447 6.586370 10.458645 38 1 0 0.474966 5.544669 11.978728 39 1 0 3.249350 5.108220 8.719403 40 1 0 1.603839 6.143063 7.188534 41 1 0 1.959714 8.732686 2.362552 42 1 0 0.387094 10.994923 -0.926181 43 1 0 -1.636704 11.567315 0.469619 44 1 0 -0.929749 11.019781 4.915904 45 1 0 -0.142096 10.036042 6.163384 46 1 0 -0.427858 6.472967 3.649211 47 1 0 -2.201591 6.462191 3.627374 48 1 0 -1.305941 7.385214 2.410559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807446 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669243 4.240990 4.788768 0.000000 5 N 5.405048 3.848185 5.515384 2.850482 0.000000 6 N 5.946115 5.161842 6.085481 3.087612 1.358924 7 N 7.600297 5.261447 5.407659 4.464210 2.198810 8 N 2.567149 5.239716 7.478033 2.825361 4.403727 9 N 9.352710 12.683561 13.333169 9.109076 10.240527 10 C 7.217735 5.791902 5.971005 4.038734 2.082305 11 C 6.537002 3.957030 5.080769 3.784869 1.350466 12 C 4.026936 3.009753 5.803167 2.420994 1.445444 13 C 4.013353 2.877570 4.882372 1.407651 2.486558 14 C 2.843612 2.995471 5.898244 2.441827 3.841205 15 C 3.750238 3.831862 5.645434 2.924352 5.029818 16 C 1.744761 4.181216 7.193467 2.965266 4.262311 17 C 1.713120 6.238297 9.564350 5.026255 5.896686 18 C 2.548174 6.293268 8.846646 4.137994 5.349890 19 C 8.187031 11.556442 12.415944 8.068119 9.230392 20 C 3.980984 7.588137 9.575688 4.828059 6.080551 21 C 4.689328 8.697721 10.954082 6.185499 7.155690 22 C 6.064295 9.929014 11.771664 7.073162 8.066999 23 C 6.767644 10.196348 11.362412 6.856864 8.059134 24 C 6.303262 9.272444 10.039896 5.661606 7.120807 25 C 4.991700 7.942965 9.077332 4.513256 6.075040 26 C 5.228911 2.378405 3.627573 2.351227 2.970755 27 C 6.416530 3.629161 2.350250 2.639947 3.594947 28 C 7.579097 4.082930 1.345553 4.025698 4.591124 29 C 7.799950 3.621404 2.353037 4.939130 5.058289 30 C 6.860299 2.348642 3.610717 4.791085 4.633641 31 C 5.535181 1.360363 4.068430 3.679348 3.625384 32 H 8.027606 6.866836 6.590377 4.761115 3.123852 33 H 6.682665 3.332500 4.891722 4.268187 2.138237 34 H 4.183231 4.779613 5.740385 0.973152 3.196793 35 H 2.820354 2.261789 6.217788 3.359221 4.116962 36 H 2.445863 7.131456 10.640971 6.088964 6.806581 37 H 4.402223 8.715436 11.481622 6.705587 7.457696 38 H 6.757165 10.800802 12.831058 8.110660 8.957599 39 H 7.134018 9.711264 9.882031 5.823202 7.401785 40 H 4.942777 7.308693 8.046025 3.608129 5.490397 41 H 6.581420 4.517916 2.592054 2.242752 3.719422 42 H 8.833839 4.509525 2.594349 5.982474 6.019549 43 H 7.282943 2.558706 4.510522 5.760231 5.363594 44 H 4.016991 2.321358 6.156285 3.364555 2.076250 45 H 3.479554 3.860695 6.737291 2.708456 2.046307 46 H 4.250826 4.676512 5.555057 2.581115 5.148519 47 H 3.533127 4.406340 6.614071 3.918937 5.946967 48 H 4.638952 3.521809 4.906757 3.300455 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500778 6.471958 0.000000 9 N 9.287424 11.430375 7.635264 0.000000 10 C 1.325866 1.359183 5.794314 10.126570 0.000000 11 C 2.214983 1.321862 5.684511 11.445520 2.082910 12 C 2.435397 3.608383 3.357316 10.037932 3.469952 13 C 3.293416 4.373229 2.989102 10.055263 4.260524 14 C 4.620994 5.865566 2.479042 10.060428 5.714430 15 C 5.717994 6.863272 3.164764 10.365356 6.729167 16 C 4.742980 6.427410 1.306278 8.896195 6.003025 17 C 6.059065 8.041755 2.310798 7.761768 7.381184 18 C 5.297734 7.408692 1.378863 6.863922 6.614394 19 C 8.346296 10.538278 6.483471 1.168857 9.265053 20 C 5.706517 7.945921 2.458221 5.400183 6.955434 21 C 6.719971 8.979076 3.740068 4.834820 7.939308 22 C 7.442670 9.716767 4.881710 3.513940 8.567389 23 C 7.290848 9.534240 5.090804 2.593376 8.319205 24 C 6.365232 8.565671 4.240356 3.516737 7.381749 25 C 5.510111 7.725984 2.856604 4.838513 6.650303 26 C 3.982890 4.265902 4.449431 11.414166 4.569256 27 C 4.322977 4.315863 5.233867 11.635068 4.640622 28 C 5.384264 4.837700 6.584268 12.964231 5.447402 29 C 6.076691 5.291962 7.243089 14.025747 6.123196 30 C 5.840702 5.246686 6.703220 13.853087 6.068628 31 C 4.861740 4.751005 5.367128 12.610987 5.339518 32 H 2.099704 2.148291 6.429224 9.878223 1.081275 33 H 3.243546 2.150560 6.154692 12.367720 3.144755 34 H 3.200787 4.968370 2.012484 8.226160 4.325812 35 H 5.110084 6.102821 3.323027 10.952920 6.138105 36 H 6.919378 8.922559 3.353912 7.713992 8.229587 37 H 7.152143 9.361333 4.088020 5.638626 8.398095 38 H 8.325566 10.587787 5.844796 3.492554 9.429636 39 H 6.555096 8.650402 4.876800 3.498225 7.445158 40 H 4.984072 7.099762 2.496034 5.653808 6.091847 41 H 4.113826 4.395219 4.995850 10.857170 4.446660 42 H 7.012053 5.995062 8.319016 15.038514 6.928603 43 H 6.638382 5.922510 7.453039 14.745612 6.841102 44 H 3.266476 3.984243 4.028516 10.922812 4.127459 45 H 2.517623 4.206489 2.733344 9.158304 3.754976 46 H 5.602241 6.890368 2.980246 9.641641 6.602334 47 H 6.636450 7.866812 3.465768 10.535882 7.709811 48 H 6.040904 6.840122 4.172701 11.329825 6.899080 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346182 1.550010 0.000000 14 C 4.760126 2.543235 1.563121 0.000000 15 C 5.831381 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519058 1.500018 2.483476 17 C 7.177897 4.721424 4.803281 3.907214 4.694990 18 C 6.680545 4.343797 4.276258 3.667038 4.352132 19 C 10.469093 8.952021 8.963075 8.922299 9.258457 20 C 7.425771 5.331697 5.298839 4.928901 5.475245 21 C 8.501648 6.435411 6.577510 6.150779 6.751525 22 C 9.391460 7.510969 7.645283 7.348732 7.867761 23 C 9.340734 7.662863 7.663787 7.548576 7.934056 24 C 8.372617 6.763685 6.600579 6.594875 6.884659 25 C 7.366891 5.549462 5.333582 5.230658 5.579874 26 C 3.213240 2.507958 1.520126 2.536086 3.005465 27 C 3.598167 3.566022 2.532628 3.632124 3.685524 28 C 4.223061 4.700041 3.805699 4.783162 4.699490 29 C 4.519742 5.059001 4.347587 5.136257 5.149446 30 C 4.213433 4.376952 3.844194 4.428609 4.684934 31 C 3.562405 3.100902 2.556303 3.123633 3.643046 32 H 3.126492 4.455861 5.186768 6.622511 7.578136 33 H 1.082212 2.864459 3.542006 4.814773 5.840419 34 H 4.337441 2.623765 1.926576 2.516488 3.089391 35 H 4.875235 2.758309 2.165666 1.094319 2.151810 36 H 8.083384 5.667349 5.857291 4.943324 5.702425 37 H 8.794550 6.631576 6.887849 6.321055 7.017835 38 H 10.276051 8.402683 8.622878 8.283895 8.839232 39 H 8.575576 7.190878 6.925869 7.069387 7.238252 40 H 6.728589 5.000578 4.576484 4.597897 4.827590 41 H 3.906818 3.806911 2.728366 3.876959 3.829895 42 H 5.341158 6.103944 5.431002 6.189254 6.121118 43 H 4.865641 5.057775 4.692067 5.101675 5.402065 44 H 2.749263 1.092670 2.188541 2.797923 4.217930 45 H 3.320131 1.092485 2.177765 2.755341 4.174289 46 H 6.013111 4.195693 2.770197 2.163822 1.092430 47 H 6.793391 4.708953 3.504999 2.172422 1.092446 48 H 5.791683 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498815 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225956 5.763774 10.348187 6.787226 27 C 4.889159 7.252025 6.595573 10.632957 7.434046 28 C 6.143294 8.540045 7.947756 11.980624 8.816129 29 C 6.580806 8.971732 8.571429 13.002300 9.588054 30 C 5.859241 8.171126 7.955769 12.780204 9.103543 31 C 4.508862 6.802343 6.592920 11.518922 7.762116 32 H 6.801749 8.011720 7.152690 9.109198 7.290186 33 H 5.681053 7.553624 7.197139 11.359759 8.091221 34 H 2.504833 4.264016 3.254700 7.161369 3.859985 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599726 2.936140 37 H 4.833074 2.703997 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178795 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922444 7.179336 6.343258 9.898873 6.998042 42 H 7.647153 10.039742 9.650668 14.029615 10.662660 43 H 6.495646 8.711751 8.641521 13.654637 9.862273 44 H 3.311215 5.000342 4.909750 9.819296 6.040799 45 H 2.550485 3.872251 3.483728 8.061224 4.417806 46 H 2.769448 4.829595 4.198928 8.572234 5.086388 47 H 2.706155 4.528860 4.410085 9.421718 5.580220 48 H 3.436934 5.724633 5.407054 10.238778 6.523283 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086233 9.135177 9.084581 7.952265 6.727893 27 C 8.790859 9.711107 9.464999 8.220646 7.118765 28 C 10.172862 11.097159 10.833277 9.571439 8.491096 29 C 10.905121 11.928074 11.792980 10.589136 9.429114 30 C 10.354283 11.473501 11.499155 10.390527 9.145216 31 C 8.991321 10.131044 10.212098 9.151724 7.876547 32 H 8.198336 8.665418 8.301393 7.399633 6.855164 33 H 9.182956 10.160194 10.179506 9.207328 8.121705 34 H 5.220252 6.102969 5.918369 4.760080 3.568239 35 H 6.804281 8.074187 8.403870 7.536914 6.159290 36 H 2.896344 4.224357 5.272853 5.299236 4.308835 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374185 9.180719 8.801677 7.503181 6.501719 42 H 11.984898 12.998833 12.838196 11.615760 10.476046 43 H 11.063166 12.234112 12.345400 11.285976 10.009285 44 H 7.054443 8.212574 8.499076 7.681178 6.430782 45 H 5.433914 6.517343 6.757890 5.972215 4.769774 46 H 6.425301 7.412883 7.310891 6.169683 4.946524 47 H 6.747969 7.903277 8.084952 7.144530 5.844119 48 H 7.818306 8.921420 8.936404 7.832570 6.554003 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537262 5.464236 6.237351 7.004646 7.062266 33 H 3.051217 3.543192 3.909843 3.882639 3.427743 34 H 3.193136 3.608163 4.994421 5.877578 5.634988 35 H 2.744681 4.028270 4.983601 5.036537 4.080092 36 H 7.272585 8.323486 9.604781 10.001236 9.152332 37 H 8.399235 9.240583 10.604977 11.222099 10.548893 38 H 10.126301 10.747079 12.133836 12.933720 12.432616 39 H 8.167168 8.252758 9.555736 10.668701 10.610687 40 H 5.880065 6.155113 7.511237 8.503399 8.313028 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756736 4.000304 4.935487 4.990936 4.059585 45 H 3.457067 4.466209 5.687605 6.118060 5.427607 46 H 3.345102 3.699096 4.806616 5.519448 5.288578 47 H 4.009625 4.741222 5.672777 6.003961 5.443986 48 H 2.664966 3.189639 3.957034 4.293469 3.912921 31 32 33 34 35 31 C 0.000000 32 H 6.375505 0.000000 33 H 2.973778 4.159594 0.000000 34 H 4.432873 4.956555 4.914097 0.000000 35 H 2.805892 7.122043 4.717889 3.519251 0.000000 36 H 7.787431 8.815786 8.461057 5.303735 5.182122 37 H 9.167818 8.729567 9.401747 5.771828 6.822207 38 H 11.076199 9.495814 11.042610 7.141199 8.947756 39 H 9.444615 7.359477 9.447191 5.013068 8.073645 40 H 7.098997 6.349409 7.460046 2.717339 5.609437 41 H 3.369717 5.122911 4.128356 3.168997 4.516673 42 H 3.389270 7.759996 4.642369 6.931225 6.044503 43 H 2.136034 7.854388 3.939150 6.555806 4.551336 44 H 2.821322 5.163232 2.714175 3.610496 2.564789 45 H 4.109982 4.602623 3.809674 2.499529 3.088343 46 H 4.285963 7.341202 6.183499 2.652679 3.059901 47 H 4.445720 8.559004 6.763249 3.918253 2.516464 48 H 3.106281 7.785711 5.646357 3.738565 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229988 0.000000 38 H 4.671660 2.457847 0.000000 39 H 6.322447 4.957510 4.302429 0.000000 40 H 4.794194 4.299040 4.957660 2.474301 0.000000 41 H 8.255260 8.934916 10.239080 7.430307 5.488433 42 H 11.064650 12.305150 14.008913 11.656889 9.532555 43 H 9.639747 11.172553 13.160205 11.560812 9.223202 44 H 5.871940 7.101146 9.046190 8.177899 5.946957 45 H 4.768121 5.600741 7.373698 6.505272 4.387996 46 H 5.851109 6.848710 8.429571 6.410244 4.094317 47 H 5.432430 6.912633 8.817648 7.581210 5.221590 48 H 6.729001 8.089111 9.905004 8.107829 5.730515 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483237 5.988710 4.535309 0.000000 45 H 4.534607 7.173662 6.082566 1.773231 0.000000 46 H 3.530201 6.484322 6.125642 4.746570 4.370151 47 H 4.906259 6.926890 6.029329 4.904031 4.842032 48 H 3.533056 5.199057 4.622404 4.430390 4.739738 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372067 0.0717520 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6659840154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000003 -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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3259 2992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2199 1149. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000002015 -0.000000497 2 9 -0.000000993 -0.000000529 0.000000384 3 9 -0.000000108 0.000002736 0.000000346 4 8 0.000000009 0.000000633 0.000000154 5 7 -0.000000860 -0.000000018 0.000000554 6 7 -0.000001867 0.000001928 0.000001380 7 7 -0.000001937 0.000001919 0.000001301 8 7 0.000000247 -0.000000575 -0.000000363 9 7 0.000001937 -0.000000057 -0.000001136 10 6 -0.000001626 0.000000674 0.000000799 11 6 -0.000002539 0.000001230 0.000001588 12 6 -0.000000887 -0.000000243 0.000000416 13 6 -0.000000406 0.000000268 0.000000094 14 6 0.000000102 -0.000000629 -0.000000100 15 6 0.000000950 -0.000000343 -0.000000516 16 6 0.000000777 -0.000001308 -0.000000255 17 6 0.000000463 -0.000002208 -0.000000388 18 6 0.000001129 -0.000001415 -0.000000804 19 6 0.000001875 -0.000000380 -0.000000848 20 6 0.000001024 -0.000001100 -0.000000750 21 6 0.000000915 -0.000001631 -0.000000793 22 6 0.000001267 -0.000001426 -0.000000775 23 6 0.000001540 -0.000000565 -0.000000996 24 6 0.000001361 0.000000069 -0.000000845 25 6 0.000001169 -0.000000231 -0.000000604 26 6 -0.000000289 0.000000573 0.000000126 27 6 -0.000000405 0.000001522 0.000000443 28 6 -0.000000422 0.000001838 0.000000677 29 6 -0.000000750 0.000001597 0.000000474 30 6 -0.000001216 0.000000735 0.000000809 31 6 -0.000000905 0.000000196 0.000000654 32 1 -0.000001814 0.000001991 0.000001180 33 1 -0.000002070 0.000000923 0.000001185 34 1 0.000000330 0.000000491 -0.000000270 35 1 -0.000000093 -0.000001043 -0.000000029 36 1 0.000000423 -0.000002747 -0.000000472 37 1 0.000000710 -0.000002296 -0.000000633 38 1 0.000001215 -0.000001853 -0.000000828 39 1 0.000001662 0.000000654 -0.000000797 40 1 0.000001188 0.000000183 -0.000000545 41 1 0.000000053 0.000001855 0.000000124 42 1 -0.000000958 0.000001940 0.000000674 43 1 -0.000001381 0.000000405 0.000000736 44 1 -0.000001268 -0.000000545 0.000000668 45 1 -0.000000876 -0.000000430 0.000000354 46 1 0.000001222 0.000000125 -0.000000674 47 1 0.000001275 -0.000000867 -0.000000783 48 1 0.000000832 -0.000000028 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002747 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000094 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= 5.09D-11 DEPred=-1.23D-11 R=-4.13D+00 Trust test=-4.13D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00219 0.00320 0.00389 0.00710 Eigenvalues --- 0.00874 0.00958 0.01198 0.01267 0.01631 Eigenvalues --- 0.01640 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02181 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02237 0.02253 0.02257 0.02270 0.02341 Eigenvalues --- 0.02357 0.02447 0.02867 0.03341 0.04201 Eigenvalues --- 0.04439 0.04663 0.05020 0.05033 0.05311 Eigenvalues --- 0.05558 0.05647 0.05940 0.06606 0.06763 Eigenvalues --- 0.07584 0.08392 0.08815 0.09578 0.12770 Eigenvalues --- 0.15323 0.15692 0.15861 0.15967 0.15997 Eigenvalues --- 0.15999 0.16002 0.16007 0.16008 0.16013 Eigenvalues --- 0.16022 0.16043 0.16181 0.16486 0.16895 Eigenvalues --- 0.19168 0.19444 0.20569 0.22022 0.22196 Eigenvalues --- 0.22746 0.22966 0.23146 0.23417 0.24191 Eigenvalues --- 0.24514 0.24719 0.24860 0.24956 0.25009 Eigenvalues --- 0.25118 0.25274 0.25969 0.26085 0.26385 Eigenvalues --- 0.27887 0.29570 0.29896 0.30000 0.31377 Eigenvalues --- 0.33701 0.34021 0.34345 0.34491 0.34546 Eigenvalues --- 0.34611 0.34890 0.35006 0.35337 0.35396 Eigenvalues --- 0.35407 0.35480 0.35497 0.35533 0.35569 Eigenvalues --- 0.35733 0.36036 0.36646 0.37232 0.38410 Eigenvalues --- 0.38642 0.39536 0.41564 0.42091 0.42288 Eigenvalues --- 0.43107 0.43557 0.45200 0.45369 0.46566 Eigenvalues --- 0.46668 0.46906 0.47076 0.47445 0.47607 Eigenvalues --- 0.47889 0.49344 0.49685 0.50206 0.51074 Eigenvalues --- 0.52059 0.53386 0.53689 0.55085 0.58375 Eigenvalues --- 0.63800 0.66785 1.22617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.64888712D-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= 1.53859995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 -0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 -0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.61804 -0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A1 1.55916 -0.00000 0.00000 -0.00000 -0.00000 1.55916 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 -0.00000 0.00000 0.00000 0.00000 2.26209 A6 1.77519 0.00000 0.00000 0.00000 0.00000 1.77519 A7 1.77930 -0.00000 0.00000 -0.00000 -0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 -0.00000 0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93080 A19 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A23 1.86378 -0.00000 0.00000 -0.00000 -0.00000 1.86378 A24 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A25 1.91192 0.00000 0.00000 0.00000 0.00000 1.91193 A26 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A27 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A30 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 -0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88547 0.00000 0.00000 0.00000 0.00000 1.88547 A33 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A35 1.93147 0.00000 0.00000 -0.00000 -0.00000 1.93147 A36 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A37 1.88987 -0.00000 0.00000 0.00000 0.00000 1.88987 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98624 0.00000 0.00000 0.00000 0.00000 1.98624 A40 2.13338 -0.00000 0.00000 0.00000 0.00000 2.13338 A41 2.16354 -0.00000 0.00000 -0.00000 -0.00000 2.16354 A42 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A43 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A44 2.24701 0.00000 0.00000 0.00000 0.00000 2.24701 A45 1.99112 -0.00000 0.00000 0.00000 0.00000 1.99112 A46 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A47 2.20319 -0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.11577 -0.00000 0.00000 -0.00000 -0.00000 2.11577 A49 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A50 2.07002 0.00000 0.00000 0.00000 0.00000 2.07002 A51 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 0.00000 0.00000 -0.00000 -0.00000 2.09571 A53 2.07572 -0.00000 0.00000 0.00000 0.00000 2.07572 A54 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A57 2.09648 0.00000 0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A59 2.08721 -0.00000 0.00000 0.00000 0.00000 2.08721 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A62 2.10043 -0.00000 0.00000 0.00000 0.00000 2.10043 A63 2.11025 0.00000 0.00000 -0.00000 -0.00000 2.11025 A64 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A66 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A67 2.13636 0.00000 0.00000 0.00000 0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A70 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A71 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A72 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A73 2.07489 -0.00000 0.00000 0.00000 0.00000 2.07489 A74 2.13723 0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A77 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A78 2.08095 -0.00000 0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A82 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 A83 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A84 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 A85 3.14309 -0.00000 0.00000 -0.00000 -0.00000 3.14309 D1 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D2 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D3 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D4 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D5 1.19466 -0.00000 0.00000 0.00000 0.00000 1.19466 D6 -0.91582 0.00000 0.00000 0.00000 0.00000 -0.91582 D7 -3.01720 0.00000 0.00000 0.00000 0.00000 -3.01719 D8 0.00962 -0.00000 0.00000 -0.00002 -0.00002 0.00960 D9 3.07075 -0.00000 0.00000 -0.00001 -0.00001 3.07074 D10 -0.01194 0.00000 0.00000 0.00002 0.00002 -0.01192 D11 3.14043 0.00000 0.00000 0.00001 0.00001 3.14044 D12 -3.06354 0.00000 0.00000 0.00001 0.00001 -3.06354 D13 0.08883 0.00000 0.00000 -0.00000 -0.00000 0.08883 D14 -1.57505 -0.00000 0.00000 -0.00001 -0.00001 -1.57506 D15 2.56394 -0.00000 0.00000 -0.00001 -0.00001 2.56393 D16 0.52328 -0.00000 0.00000 -0.00001 -0.00001 0.52327 D17 1.46815 0.00000 0.00000 0.00000 0.00000 1.46815 D18 -0.67604 0.00000 0.00000 0.00000 0.00000 -0.67604 D19 -2.71670 0.00000 0.00000 0.00000 0.00000 -2.71670 D20 -0.00467 0.00000 0.00000 0.00002 0.00002 -0.00465 D21 3.12917 0.00000 0.00000 0.00001 0.00001 3.12918 D22 -0.00211 -0.00000 0.00000 -0.00001 -0.00001 -0.00212 D23 -3.13580 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00830 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D25 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D26 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D27 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D28 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D29 3.13973 -0.00000 0.00000 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0.02631 -0.00000 0.00000 -0.00000 -0.00000 0.02631 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D105 -0.02211 0.00000 0.00000 0.00000 0.00000 -0.02211 D106 3.10394 -0.00000 0.00000 0.00000 0.00000 3.10394 D107 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D108 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 0.00000 0.00000 -0.00000 -0.00000 -3.13069 D113 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D119 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D120 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 -0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.080363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936794 8.035000 6.704503 2 9 0 -2.023461 10.801042 2.880053 3 9 0 2.345278 9.520309 -0.076653 4 8 0 1.115323 8.395899 4.412801 5 7 0 1.136691 11.175579 5.043791 6 7 0 2.199101 10.906169 5.847143 7 7 0 2.701074 12.568799 4.375650 8 7 0 -0.473038 7.343655 6.499072 9 7 0 3.681929 4.163812 12.059836 10 6 0 3.099421 11.771719 5.401984 11 6 0 1.460950 12.157449 4.175143 12 6 0 -0.068523 10.382253 5.129822 13 6 0 -0.037858 9.165710 4.169814 14 6 0 -1.324467 8.302666 4.377513 15 6 0 -1.316244 7.079949 3.460126 16 6 0 -1.447698 7.873810 5.809628 17 6 0 -2.167957 7.342351 8.069753 18 6 0 -0.856839 7.038218 7.787742 19 6 0 2.910426 4.656295 11.332876 20 6 0 0.107950 6.432742 8.707135 21 6 0 -0.194368 6.255891 10.066595 22 6 0 0.717606 5.674683 10.929421 23 6 0 1.968198 5.255161 10.448104 24 6 0 2.283185 5.431105 9.092527 25 6 0 1.361708 6.012767 8.237644 26 6 0 0.054769 9.653789 2.733158 27 6 0 1.168058 9.345049 1.949948 28 6 0 1.260239 9.832915 0.655113 29 6 0 0.277549 10.631122 0.088809 30 6 0 -0.837529 10.946280 0.858027 31 6 0 -0.927435 10.457419 2.151194 32 1 0 4.083859 11.831611 5.845212 33 1 0 0.766749 12.536246 3.436374 34 1 0 0.999881 7.991245 5.290271 35 1 0 -2.190033 8.926854 4.135195 36 1 0 -2.716631 7.183984 8.986947 37 1 0 -1.151439 6.586384 10.458644 38 1 0 0.474977 5.544686 11.978726 39 1 0 3.249350 5.108218 8.719395 40 1 0 1.603836 6.143058 7.188527 41 1 0 1.959711 8.732685 2.362554 42 1 0 0.387097 10.994919 -0.926184 43 1 0 -1.636703 11.567313 0.469612 44 1 0 -0.929752 11.019786 4.915898 45 1 0 -0.142112 10.036042 6.163382 46 1 0 -0.427858 6.472969 3.649207 47 1 0 -2.201591 6.462188 3.627372 48 1 0 -1.305945 7.385214 2.410556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807451 0.000000 3 F 8.722987 5.428469 0.000000 4 O 4.669240 4.240991 4.788766 0.000000 5 N 5.405043 3.848195 5.515392 2.850479 0.000000 6 N 5.946100 5.161852 6.085502 3.087616 1.358923 7 N 7.600292 5.261464 5.407669 4.464200 2.198810 8 N 2.567149 5.239717 7.478027 2.825356 4.403717 9 N 9.352710 12.683561 13.333157 9.109071 10.240508 10 C 7.217723 5.791915 5.971017 4.038724 2.082305 11 C 6.537002 3.957047 5.080779 3.784864 1.350466 12 C 4.026934 3.009756 5.803168 2.420994 1.445444 13 C 4.013351 2.877571 4.882372 1.407651 2.486559 14 C 2.843611 2.995474 5.898244 2.441826 3.841205 15 C 3.750238 3.831864 5.645432 2.924352 5.029819 16 C 1.744761 4.181219 7.193464 2.965262 4.262306 17 C 1.713120 6.238302 9.564346 5.026250 5.896676 18 C 2.548174 6.293271 8.846639 4.137988 5.349877 19 C 8.187030 11.556443 12.415932 8.068114 9.230374 20 C 3.980984 7.588139 9.575680 4.828053 6.080536 21 C 4.689327 8.697722 10.954072 6.185492 7.155670 22 C 6.064295 9.929015 11.771653 7.073155 8.066978 23 C 6.767643 10.196349 11.362402 6.856858 8.059116 24 C 6.303262 9.272446 10.039886 5.661602 7.120793 25 C 4.991700 7.942968 9.077323 4.513252 6.075028 26 C 5.228911 2.378405 3.627573 2.351227 2.970762 27 C 6.416528 3.629161 2.350250 2.639946 3.594953 28 C 7.579097 4.082930 1.345553 4.025697 4.591133 29 C 7.799952 3.621404 2.353037 4.939129 5.058300 30 C 6.860302 2.348642 3.610717 4.791085 4.633653 31 C 5.535184 1.360363 4.068430 3.679347 3.625395 32 H 8.027590 6.866848 6.590392 4.761105 3.123852 33 H 6.682672 3.332521 4.891727 4.268183 2.138237 34 H 4.183226 4.779614 5.740383 0.973152 3.196788 35 H 2.820354 2.261793 6.217789 3.359220 4.116966 36 H 2.445864 7.131462 10.640967 6.088959 6.806571 37 H 4.402222 8.715435 11.481613 6.705578 7.457674 38 H 6.757165 10.800802 12.831047 8.110652 8.957576 39 H 7.134018 9.711266 9.882021 5.823200 7.401774 40 H 4.942777 7.308697 8.046017 3.608128 5.490391 41 H 6.581417 4.517916 2.592054 2.242750 3.719425 42 H 8.833841 4.509525 2.594350 5.982473 6.019561 43 H 7.282948 2.558706 4.510522 5.760231 5.363607 44 H 4.016998 2.321360 6.156283 3.364554 2.076250 45 H 3.479545 3.860693 6.737293 2.708458 2.046306 46 H 4.250828 4.676512 5.555051 2.581113 5.148516 47 H 3.533129 4.406344 6.614070 3.918936 5.946968 48 H 4.638952 3.521809 4.906757 3.300457 5.221807 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500761 6.471943 0.000000 9 N 9.287396 11.430337 7.635263 0.000000 10 C 1.325866 1.359183 5.794292 10.126528 0.000000 11 C 2.214983 1.321862 5.684502 11.445495 2.082910 12 C 2.435397 3.608383 3.357314 10.037928 3.469951 13 C 3.293420 4.373228 2.989099 10.055260 4.260522 14 C 4.620993 5.865567 2.479041 10.060427 5.714426 15 C 5.717995 6.863272 3.164764 10.365355 6.729162 16 C 4.742969 6.427404 1.306278 8.896194 6.003013 17 C 6.059042 8.041742 2.310798 7.761768 7.381163 18 C 5.297711 7.408673 1.378863 6.863922 6.614368 19 C 8.346267 10.538242 6.483471 1.168857 9.265012 20 C 5.706490 7.945896 2.458221 5.400183 6.955401 21 C 6.719937 8.979045 3.740068 4.834820 7.939269 22 C 7.442635 9.716732 4.881710 3.513940 8.567348 23 C 7.290819 9.534207 5.090804 2.593376 8.319165 24 C 6.365211 8.565643 4.240356 3.516737 7.381716 25 C 5.510092 7.725960 2.856605 4.838513 6.650274 26 C 3.982904 4.265910 4.449429 11.414161 4.569264 27 C 4.322994 4.315870 5.233862 11.635060 4.640630 28 C 5.384284 4.837712 6.584264 12.964221 5.447416 29 C 6.076712 5.291981 7.243086 14.025740 6.123214 30 C 5.840720 5.246708 6.703219 13.853082 6.068647 31 C 4.861754 4.751022 5.367127 12.610984 5.339532 32 H 2.099704 2.148291 6.429199 9.878170 1.081275 33 H 3.243546 2.150561 6.154688 12.367701 3.144755 34 H 3.200784 4.968358 2.012477 8.226156 4.325799 35 H 5.110084 6.102828 3.323027 10.952919 6.138106 36 H 6.919354 8.922546 3.353912 7.713991 8.229565 37 H 7.152105 9.361301 4.088019 5.638627 8.398055 38 H 8.325528 10.587750 5.844795 3.492554 9.429591 39 H 6.555081 8.650375 4.876800 3.498225 7.445128 40 H 4.984063 7.099743 2.496035 5.653808 6.091826 41 H 4.113843 4.395218 4.995844 10.857160 4.446662 42 H 7.012075 5.995083 8.319014 15.038506 6.928624 43 H 6.638399 5.922534 7.453039 14.745609 6.841122 44 H 3.266473 3.984244 4.028520 10.922813 4.127459 45 H 2.517619 4.206489 2.733340 9.158305 3.754975 46 H 5.602241 6.890361 2.980246 9.641641 6.602324 47 H 6.636448 7.866812 3.465767 10.535881 7.709805 48 H 6.040912 6.840128 4.172701 11.329825 6.899082 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346185 1.550010 0.000000 14 C 4.760131 2.543235 1.563121 0.000000 15 C 5.831386 3.905112 2.547220 1.528628 0.000000 16 C 5.429671 2.942200 2.519056 1.500018 2.483476 17 C 7.177891 4.721421 4.803279 3.907213 4.694990 18 C 6.680534 4.343794 4.276255 3.667037 4.352131 19 C 10.469070 8.952017 8.963072 8.922298 9.258456 20 C 7.425755 5.331693 5.298836 4.928901 5.475245 21 C 8.501627 6.435404 6.577505 6.150777 6.751526 22 C 9.391436 7.510963 7.645279 7.348732 7.867762 23 C 9.340712 7.662860 7.663784 7.548576 7.934055 24 C 8.372600 6.763684 6.600578 6.594875 6.884658 25 C 7.366877 5.549462 5.333581 5.230658 5.579873 26 C 3.213251 2.507959 1.520125 2.536086 3.005464 27 C 3.598176 3.566023 2.532627 3.632123 3.685522 28 C 4.223074 4.700043 3.805698 4.783161 4.699488 29 C 4.519761 5.059003 4.347587 5.136258 5.149445 30 C 4.213454 4.376954 3.844194 4.428610 4.684934 31 C 3.562423 3.100904 2.556303 3.123635 3.643046 32 H 3.126492 4.455861 5.186765 6.622506 7.578129 33 H 1.082212 2.864460 3.542010 4.814782 5.840428 34 H 4.337435 2.623765 1.926576 2.516486 3.089389 35 H 4.875245 2.758310 2.165666 1.094319 2.151810 36 H 8.083377 5.667346 5.857289 4.943324 5.702425 37 H 8.794528 6.631567 6.887843 6.321054 7.017836 38 H 10.276025 8.402674 8.622873 8.283894 8.839234 39 H 8.575561 7.190880 6.925869 7.069387 7.238250 40 H 6.728580 5.000582 4.576485 4.597898 4.827587 41 H 3.906821 3.806911 2.728365 3.876957 3.829893 42 H 5.341177 6.103945 5.431002 6.189255 6.121118 43 H 4.865663 5.057777 4.692067 5.101676 5.402065 44 H 2.749263 1.092670 2.188541 2.797928 4.217934 45 H 3.320130 1.092485 2.177765 2.755337 4.174286 46 H 6.013111 4.195693 2.770196 2.163822 1.092430 47 H 6.793398 4.708953 3.504999 2.172422 1.092446 48 H 5.791693 4.231768 2.805923 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430923 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607030 5.695070 0.000000 20 C 3.590581 2.532468 1.463798 4.231330 0.000000 21 C 4.723375 3.010453 2.498815 3.715094 1.403853 22 C 5.978042 4.391502 3.769384 2.451194 2.425879 23 C 6.327806 5.207753 4.270557 1.424520 2.806811 24 C 5.537484 4.950918 3.760988 2.452126 2.425583 25 C 4.153494 3.775515 2.485139 3.717392 1.403107 26 C 3.858808 6.225954 5.763771 10.348182 6.787222 27 C 4.889157 7.252021 6.595568 10.632949 7.434040 28 C 6.143292 8.540043 7.947751 11.980615 8.816122 29 C 6.580806 8.971732 8.571426 13.002293 9.588050 30 C 5.859242 8.171128 7.955769 12.780200 9.103541 31 C 4.508863 6.802344 6.592920 11.518919 7.762114 32 H 6.801733 8.011694 7.152659 9.109147 7.290147 33 H 5.681057 7.553624 7.197134 11.359741 8.091211 34 H 2.504829 4.264010 3.254693 7.161365 3.859979 35 H 2.112744 4.241684 4.322667 9.800968 5.692447 36 H 3.490187 1.080448 2.217694 6.599725 2.936140 37 H 4.833073 2.703996 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644214 2.671662 3.409789 39 H 6.178795 5.895812 4.631810 2.673833 3.409239 40 H 3.769447 4.054786 2.686130 4.592741 2.151224 41 H 4.922440 7.179331 6.343251 9.898863 6.998033 42 H 7.647153 10.039743 9.650666 14.029607 10.662655 43 H 6.495648 8.711755 8.641522 13.654635 9.862273 44 H 3.311221 5.000348 4.909754 9.819297 6.040802 45 H 2.550479 3.872243 3.483723 8.061224 4.417803 46 H 2.769449 4.829596 4.198928 8.572235 5.086389 47 H 2.706154 4.528860 4.410084 9.421717 5.580219 48 H 3.436933 5.724633 5.407054 10.238778 6.523283 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086228 9.135172 9.084576 7.952262 6.727890 27 C 8.790851 9.711099 9.464991 8.220639 7.118759 28 C 10.172855 11.097151 10.833268 9.571432 8.491090 29 C 10.905116 11.928068 11.792973 10.589130 9.429110 30 C 10.354280 11.473498 11.499152 10.390524 9.145214 31 C 8.991318 10.131041 10.212095 9.151722 7.876547 32 H 8.198289 8.665368 8.301344 7.399592 6.855128 33 H 9.182942 10.160177 10.179490 9.207316 8.121696 34 H 5.220245 6.102963 5.918364 4.760078 3.568236 35 H 6.804280 8.074187 8.403870 7.536915 6.159290 36 H 2.896344 4.224356 5.272852 5.299235 4.308835 37 H 1.085777 2.132172 3.391814 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374175 9.180708 8.801668 7.503173 6.501711 42 H 11.984893 12.998827 12.838189 11.615754 10.476042 43 H 11.063165 12.234111 12.345399 11.285975 10.009285 44 H 7.054443 8.212574 8.499077 7.681182 6.430788 45 H 5.433907 6.517338 6.757889 5.972219 4.769778 46 H 6.425302 7.412885 7.310892 6.169682 4.946523 47 H 6.747970 7.903278 8.084951 7.144527 5.844116 48 H 7.818306 8.921421 8.936404 7.832569 6.554003 26 27 28 29 30 26 C 0.000000 27 C 1.395761 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396147 2.380957 2.722899 2.394909 1.385405 32 H 5.537269 5.464244 6.237366 7.004665 7.062286 33 H 3.051227 3.543197 3.909852 3.882654 3.427765 34 H 3.193136 3.608161 4.994419 5.877577 5.634988 35 H 2.744683 4.028271 4.983603 5.036540 4.080095 36 H 7.272584 8.323483 9.604780 10.001236 9.152335 37 H 8.399229 9.240574 10.604970 11.222094 10.548890 38 H 10.126295 10.747071 12.133828 12.933713 12.432612 39 H 8.167166 8.252753 9.555729 10.668696 10.610685 40 H 5.880064 6.155108 7.511232 8.503396 8.313028 41 H 2.148158 1.082565 2.148283 3.406412 3.871453 42 H 3.911502 3.406479 2.147820 1.083771 2.164598 43 H 3.412666 3.872536 3.381542 2.164678 1.084080 44 H 2.756734 4.000301 4.935485 4.990934 4.059584 45 H 3.457068 4.466211 5.687607 6.118061 5.427608 46 H 3.345099 3.699091 4.806611 5.519444 5.288574 47 H 4.009626 4.741221 5.672776 6.003963 5.443989 48 H 2.664967 3.189640 3.957034 4.293469 3.912921 31 32 33 34 35 31 C 0.000000 32 H 6.375519 0.000000 33 H 2.973797 4.159595 0.000000 34 H 4.432873 4.956540 4.914093 0.000000 35 H 2.805895 7.122043 4.717904 3.519249 0.000000 36 H 7.787434 8.815759 8.461058 5.303729 5.182123 37 H 9.167815 8.729519 9.401733 5.771819 6.822205 38 H 11.076196 9.495760 11.042591 7.141191 8.947755 39 H 9.444615 7.359439 9.447180 5.013068 8.073646 40 H 7.098998 6.349381 7.460041 2.717340 5.609438 41 H 3.369716 5.122914 4.128355 3.168995 4.516673 42 H 3.389270 7.760019 4.642384 6.931224 6.044506 43 H 2.136034 7.854410 3.939174 6.555806 4.551340 44 H 2.821321 5.163233 2.714177 3.610498 2.564795 45 H 4.109981 4.602622 3.809674 2.499532 3.088337 46 H 4.285961 7.341190 6.183502 2.652676 3.059901 47 H 4.445722 8.558995 6.763261 3.918248 2.516465 48 H 3.106281 7.785711 5.646370 3.738565 2.476418 36 37 38 39 40 36 H 0.000000 37 H 2.229988 0.000000 38 H 4.671660 2.457847 0.000000 39 H 6.322446 4.957510 4.302429 0.000000 40 H 4.794193 4.299040 4.957660 2.474301 0.000000 41 H 8.255255 8.934905 10.239070 7.430300 5.488427 42 H 11.064651 12.305144 14.008907 11.656883 9.532551 43 H 9.639751 11.172551 13.160203 11.560810 9.223202 44 H 5.871947 7.101143 9.046189 8.177904 5.946965 45 H 4.768113 5.600729 7.373690 6.505279 4.388004 46 H 5.851110 6.848713 8.429574 6.410243 4.094314 47 H 5.432430 6.912635 8.817650 7.581206 5.221584 48 H 6.729001 8.089112 9.905005 8.107828 5.730514 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524213 0.000000 44 H 4.483234 5.988708 4.535308 0.000000 45 H 4.534610 7.173663 6.082566 1.773231 0.000000 46 H 3.530195 6.484318 6.125640 4.746572 4.370150 47 H 4.906256 6.926892 6.029332 4.904036 4.842027 48 H 3.533057 5.199057 4.622404 4.430392 4.739736 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372064 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6662692849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000008 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1278 692. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2592 2471. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000002319 -0.000000202 2 9 -0.000001102 -0.000000601 0.000000587 3 9 -0.000000178 0.000002746 0.000000417 4 8 0.000000295 0.000000703 -0.000000143 5 7 -0.000002037 0.000001424 0.000001270 6 7 -0.000000771 -0.000000195 0.000000085 7 7 -0.000002320 0.000001503 0.000001456 8 7 0.000000571 -0.000000867 -0.000000400 9 7 0.000001990 -0.000000121 -0.000001055 10 6 -0.000002024 0.000002383 0.000001526 11 6 -0.000001486 0.000000398 0.000000634 12 6 -0.000001137 -0.000000134 0.000000629 13 6 -0.000000170 0.000000318 0.000000209 14 6 0.000000284 -0.000000584 -0.000000186 15 6 0.000000898 -0.000000271 -0.000000507 16 6 0.000000291 -0.000001029 -0.000000385 17 6 0.000000502 -0.000002114 -0.000000517 18 6 0.000000336 -0.000001330 -0.000000277 19 6 0.000001837 -0.000000301 -0.000000968 20 6 0.000000821 -0.000001050 -0.000000538 21 6 0.000001011 -0.000001710 -0.000000648 22 6 0.000001145 -0.000001345 -0.000000915 23 6 0.000001426 -0.000000587 -0.000000739 24 6 0.000001557 -0.000000039 -0.000000744 25 6 0.000001212 -0.000000206 -0.000000721 26 6 -0.000000512 0.000000695 0.000000495 27 6 0.000000003 0.000001443 0.000000142 28 6 -0.000000656 0.000002103 0.000000344 29 6 -0.000000784 0.000001503 0.000000672 30 6 -0.000000860 0.000000657 0.000000528 31 6 -0.000001035 0.000000493 0.000000393 32 1 -0.000001891 0.000001976 0.000001249 33 1 -0.000002069 0.000000796 0.000001230 34 1 0.000000311 0.000000403 0.000000018 35 1 -0.000000208 -0.000000943 -0.000000066 36 1 0.000000622 -0.000002694 -0.000000752 37 1 0.000000806 -0.000002333 -0.000000683 38 1 0.000001250 -0.000001852 -0.000000905 39 1 0.000001745 0.000000633 -0.000000847 40 1 0.000001243 0.000000201 -0.000000735 41 1 0.000000126 0.000001791 0.000000195 42 1 -0.000000977 0.000001884 0.000000832 43 1 -0.000001349 0.000000355 0.000000806 44 1 -0.000001435 -0.000000509 0.000000584 45 1 -0.000000909 -0.000000496 0.000000538 46 1 0.000001291 0.000000100 -0.000000642 47 1 0.000001225 -0.000000873 -0.000000768 48 1 0.000000843 -0.000000001 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002746 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 0.000000589 RMS 0.000000107 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= -2.14D-11 DEPred=-2.08D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00221 0.00316 0.00376 0.00718 Eigenvalues --- 0.00873 0.00959 0.01201 0.01268 0.01633 Eigenvalues --- 0.01645 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02213 0.02215 0.02232 Eigenvalues --- 0.02237 0.02253 0.02257 0.02269 0.02350 Eigenvalues --- 0.02358 0.02447 0.03251 0.03338 0.04191 Eigenvalues --- 0.04438 0.04659 0.05017 0.05032 0.05318 Eigenvalues --- 0.05557 0.05647 0.05938 0.06605 0.06763 Eigenvalues --- 0.07561 0.08393 0.08794 0.09560 0.12776 Eigenvalues --- 0.15324 0.15664 0.15850 0.15961 0.15997 Eigenvalues --- 0.15999 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16022 0.16045 0.16178 0.16491 0.16884 Eigenvalues --- 0.19167 0.19475 0.20561 0.22031 0.22172 Eigenvalues --- 0.22718 0.22976 0.23184 0.23427 0.24219 Eigenvalues --- 0.24494 0.24752 0.24864 0.24955 0.25004 Eigenvalues --- 0.25128 0.25284 0.25991 0.26095 0.26382 Eigenvalues --- 0.28135 0.29576 0.29897 0.29981 0.31401 Eigenvalues --- 0.33727 0.33970 0.34349 0.34490 0.34561 Eigenvalues --- 0.34631 0.34896 0.35016 0.35332 0.35394 Eigenvalues --- 0.35417 0.35484 0.35515 0.35537 0.35565 Eigenvalues --- 0.35727 0.36050 0.36645 0.37309 0.38419 Eigenvalues --- 0.38677 0.39715 0.41584 0.42131 0.42331 Eigenvalues --- 0.43013 0.43549 0.45199 0.45350 0.46556 Eigenvalues --- 0.46654 0.46882 0.47046 0.47386 0.47624 Eigenvalues --- 0.47889 0.49349 0.49709 0.50328 0.51016 Eigenvalues --- 0.52031 0.53410 0.53699 0.55005 0.58341 Eigenvalues --- 0.63654 0.66754 1.22571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.16934029D-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= 1.52187358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 0.00000 0.00000 0.00000 0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 -0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 0.00000 0.00000 0.00000 0.00000 2.65085 R40 2.61730 0.00000 0.00000 0.00000 0.00000 2.61730 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86071 -0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A5 2.26209 -0.00000 0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 1.95779 -0.00000 0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 0.00000 0.00000 0.00000 0.00000 1.86127 A18 1.93080 0.00000 0.00000 -0.00000 -0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A23 1.86378 0.00000 0.00000 0.00000 0.00000 1.86378 A24 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A25 1.91193 -0.00000 0.00000 -0.00000 -0.00000 1.91192 A26 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A29 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 -0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88547 -0.00000 0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 A34 1.93487 -0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A36 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A37 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13338 -0.00000 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0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.504714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936790 8.035007 6.704506 2 9 0 -2.023459 10.801040 2.880059 3 9 0 2.345278 9.520312 -0.076655 4 8 0 1.115331 8.395900 4.412803 5 7 0 1.136691 11.175587 5.043781 6 7 0 2.199111 10.906181 5.847123 7 7 0 2.701060 12.568817 4.375629 8 7 0 -0.473037 7.343653 6.499076 9 7 0 3.681917 4.163792 12.059840 10 6 0 3.099418 11.771745 5.401964 11 6 0 1.460940 12.157452 4.175126 12 6 0 -0.068518 10.382254 5.129823 13 6 0 -0.037852 9.165711 4.169816 14 6 0 -1.324461 8.302666 4.377516 15 6 0 -1.316237 7.079948 3.460130 16 6 0 -1.447694 7.873812 5.809631 17 6 0 -2.167955 7.342356 8.069757 18 6 0 -0.856839 7.038218 7.787746 19 6 0 2.910417 4.656278 11.332879 20 6 0 0.107947 6.432737 8.707139 21 6 0 -0.194371 6.255887 10.066599 22 6 0 0.717601 5.674675 10.929425 23 6 0 1.968192 5.255149 10.448108 24 6 0 2.283179 5.431093 9.092531 25 6 0 1.361705 6.012758 8.237649 26 6 0 0.054773 9.653789 2.733160 27 6 0 1.168061 9.345051 1.949948 28 6 0 1.260240 9.832917 0.655113 29 6 0 0.277548 10.631122 0.088811 30 6 0 -0.837529 10.946279 0.858031 31 6 0 -0.927433 10.457418 2.151197 32 1 0 4.083857 11.831646 5.845188 33 1 0 0.766733 12.536241 3.436359 34 1 0 0.999889 7.991247 5.290273 35 1 0 -2.190027 8.926854 4.135197 36 1 0 -2.716631 7.183991 8.986950 37 1 0 -1.151441 6.586382 10.458648 38 1 0 0.474970 5.544678 11.978730 39 1 0 3.249343 5.108203 8.719399 40 1 0 1.603833 6.143049 7.188531 41 1 0 1.959716 8.732688 2.362553 42 1 0 0.387094 10.994920 -0.926182 43 1 0 -1.636705 11.567312 0.469617 44 1 0 -0.929752 11.019782 4.915903 45 1 0 -0.142098 10.036044 6.163384 46 1 0 -0.427852 6.472968 3.649213 47 1 0 -2.201585 6.462188 3.627375 48 1 0 -1.305937 7.385212 2.410559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807444 0.000000 3 F 8.722987 5.428469 0.000000 4 O 4.669242 4.240990 4.788769 0.000000 5 N 5.405044 3.848185 5.515385 2.850482 0.000000 6 N 5.946110 5.161843 6.085485 3.087614 1.358923 7 N 7.600293 5.261448 5.407660 4.464208 2.198810 8 N 2.567149 5.239716 7.478033 2.825362 4.403729 9 N 9.352710 12.683563 13.333170 9.109077 10.240534 10 C 7.217730 5.791903 5.971008 4.038734 2.082305 11 C 6.536998 3.957030 5.080767 3.784866 1.350466 12 C 4.026932 3.009753 5.803168 2.420994 1.445444 13 C 4.013351 2.877570 4.882373 1.407651 2.486558 14 C 2.843612 2.995471 5.898244 2.441827 3.841205 15 C 3.750240 3.831863 5.645433 2.924352 5.029818 16 C 1.744761 4.181215 7.193466 2.965266 4.262311 17 C 1.713120 6.238296 9.564350 5.026254 5.896684 18 C 2.548174 6.293268 8.846645 4.137993 5.349890 19 C 8.187031 11.556444 12.415944 8.068120 9.230398 20 C 3.980984 7.588138 9.575688 4.828059 6.080554 21 C 4.689328 8.697720 10.954081 6.185498 7.155688 22 C 6.064295 9.929014 11.771663 7.073161 8.066999 23 C 6.767644 10.196349 11.362413 6.856864 8.059139 24 C 6.303262 9.272447 10.039898 5.661608 7.120816 25 C 4.991700 7.942968 9.077334 4.513259 6.075049 26 C 5.228910 2.378405 3.627573 2.351227 2.970755 27 C 6.416529 3.629161 2.350250 2.639948 3.594948 28 C 7.579096 4.082930 1.345553 4.025699 4.591125 29 C 7.799949 3.621404 2.353037 4.939130 5.058290 30 C 6.860297 2.348642 3.610717 4.791086 4.633642 31 C 5.535180 1.360363 4.068430 3.679348 3.625385 32 H 8.027601 6.866837 6.590382 4.761116 3.123852 33 H 6.682662 3.332501 4.891717 4.268183 2.138237 34 H 4.183229 4.779613 5.740386 0.973152 3.196794 35 H 2.820354 2.261789 6.217787 3.359221 4.116963 36 H 2.445863 7.131455 10.640970 6.088963 6.806579 37 H 4.402223 8.715433 11.481620 6.705583 7.457689 38 H 6.757165 10.800802 12.831057 8.110658 8.957596 39 H 7.134018 9.711268 9.882035 5.823206 7.401798 40 H 4.942777 7.308698 8.046028 3.608135 5.490411 41 H 6.581419 4.517916 2.592054 2.242752 3.719423 42 H 8.833838 4.509525 2.594349 5.982474 6.019551 43 H 7.282942 2.558706 4.510522 5.760232 5.363595 44 H 4.016987 2.321359 6.156286 3.364554 2.076250 45 H 3.479550 3.860694 6.737292 2.708455 2.046307 46 H 4.250829 4.676512 5.555056 2.581114 5.148518 47 H 3.533131 4.406341 6.614070 3.918937 5.946967 48 H 4.638954 3.521810 4.906756 3.300455 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500780 6.471959 0.000000 9 N 9.287432 11.430382 7.635264 0.000000 10 C 1.325866 1.359183 5.794315 10.126577 0.000000 11 C 2.214983 1.321862 5.684512 11.445526 2.082910 12 C 2.435397 3.608383 3.357318 10.037937 3.469952 13 C 3.293417 4.373228 2.989103 10.055265 4.260524 14 C 4.620995 5.865566 2.479042 10.060428 5.714430 15 C 5.717994 6.863271 3.164762 10.365352 6.729167 16 C 4.742980 6.427409 1.306278 8.896195 6.003024 17 C 6.059061 8.041752 2.310798 7.761768 7.381180 18 C 5.297734 7.408691 1.378863 6.863922 6.614393 19 C 8.346302 10.538284 6.483471 1.168857 9.265060 20 C 5.706519 7.945923 2.458221 5.400183 6.955435 21 C 6.719968 8.979073 3.740068 4.834820 7.939304 22 C 7.442669 9.716766 4.881710 3.513941 8.567388 23 C 7.290854 9.534245 5.090804 2.593376 8.319210 24 C 6.365244 8.565681 4.240356 3.516737 7.381761 25 C 5.510122 7.725993 2.856604 4.838514 6.650314 26 C 3.982893 4.265902 4.449432 11.414167 4.569258 27 C 4.322980 4.315863 5.233867 11.635069 4.640625 28 C 5.384268 4.837700 6.584268 12.964232 5.447406 29 C 6.076694 5.291963 7.243089 14.025749 6.123199 30 C 5.840704 5.246688 6.703221 13.853089 6.068631 31 C 4.861741 4.751006 5.367128 12.610989 5.339520 32 H 2.099704 2.148291 6.429225 9.878231 1.081275 33 H 3.243546 2.150560 6.154693 12.367726 3.144755 34 H 3.200790 4.968370 2.012484 8.226161 4.325813 35 H 5.110084 6.102821 3.323027 10.952920 6.138105 36 H 6.919374 8.922556 3.353912 7.713992 8.229583 37 H 7.152134 9.361325 4.088019 5.638627 8.398085 38 H 8.325562 10.587783 5.844795 3.492554 9.429631 39 H 6.555113 8.650417 4.876800 3.498225 7.445176 40 H 4.984090 7.099776 2.496034 5.653808 6.091864 41 H 4.113831 4.395219 4.995851 10.857171 4.446662 42 H 7.012056 5.995063 8.319017 15.038515 6.928607 43 H 6.638384 5.922511 7.453040 14.745614 6.841104 44 H 3.266475 3.984244 4.028518 10.922817 4.127459 45 H 2.517622 4.206489 2.733346 9.158310 3.754976 46 H 5.602242 6.890365 2.980244 9.641636 6.602333 47 H 6.636450 7.866811 3.465765 10.535876 7.709811 48 H 6.040906 6.840122 4.172699 11.329822 6.899081 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346180 1.550010 0.000000 14 C 4.760126 2.543235 1.563121 0.000000 15 C 5.831379 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519058 1.500018 2.483476 17 C 7.177895 4.721422 4.803280 3.907214 4.694991 18 C 6.680545 4.343798 4.276258 3.667038 4.352131 19 C 10.469099 8.952025 8.963077 8.922299 9.258453 20 C 7.425773 5.331699 5.298840 4.928901 5.475243 21 C 8.501646 6.435410 6.577509 6.150778 6.751525 22 C 9.391459 7.510969 7.645283 7.348732 7.867760 23 C 9.340738 7.662868 7.663788 7.548576 7.934052 24 C 8.372626 6.763692 6.600582 6.594875 6.884654 25 C 7.366899 5.549469 5.333585 5.230658 5.579869 26 C 3.213238 2.507958 1.520126 2.536085 3.005464 27 C 3.598165 3.566023 2.532628 3.632123 3.685523 28 C 4.223059 4.700042 3.805699 4.783161 4.699489 29 C 4.519742 5.059002 4.347587 5.136257 5.149445 30 C 4.213433 4.376952 3.844194 4.428608 4.684934 31 C 3.562405 3.100902 2.556303 3.123633 3.643046 32 H 3.126492 4.455861 5.186768 6.622512 7.578136 33 H 1.082211 2.864459 3.542004 4.814772 5.840416 34 H 4.337440 2.623766 1.926576 2.516487 3.089389 35 H 4.875235 2.758310 2.165666 1.094319 2.151810 36 H 8.083382 5.667347 5.857290 4.943324 5.702426 37 H 8.794544 6.631571 6.887846 6.321055 7.017835 38 H 10.276048 8.402681 8.622877 8.283894 8.839232 39 H 8.575589 7.190888 6.925874 7.069387 7.238246 40 H 6.728601 5.000589 4.576489 4.597897 4.827583 41 H 3.906815 3.806912 2.728366 3.876959 3.829895 42 H 5.341157 6.103944 5.431002 6.189254 6.121117 43 H 4.865641 5.057775 4.692067 5.101674 5.402065 44 H 2.749264 1.092670 2.188541 2.797923 4.217931 45 H 3.320132 1.092485 2.177765 2.755341 4.174289 46 H 6.013109 4.195693 2.770197 2.163822 1.092430 47 H 6.793390 4.708953 3.504999 2.172422 1.092446 48 H 5.791681 4.231768 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607030 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498815 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452127 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225955 5.763774 10.348188 6.787226 27 C 4.889159 7.252024 6.595573 10.632958 7.434047 28 C 6.143294 8.540044 7.947755 11.980625 8.816129 29 C 6.580806 8.971732 8.571429 13.002301 9.588054 30 C 5.859241 8.171125 7.955769 12.780206 9.103543 31 C 4.508861 6.802342 6.592920 11.518924 7.762116 32 H 6.801748 8.011716 7.152689 9.109205 7.290188 33 H 5.681052 7.553623 7.197139 11.359764 8.091223 34 H 2.504832 4.264015 3.254700 7.161370 3.859985 35 H 2.112744 4.241684 4.322667 9.800969 5.692448 36 H 3.490187 1.080448 2.217694 6.599726 2.936140 37 H 4.833074 2.703997 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178795 5.895812 4.631811 2.673834 3.409239 40 H 3.769447 4.054786 2.686130 4.592741 2.151225 41 H 4.922444 7.179336 6.343258 9.898874 6.998042 42 H 7.647152 10.039742 9.650668 14.029616 10.662660 43 H 6.495646 8.711751 8.641521 13.654639 9.862274 44 H 3.311215 5.000340 4.909751 9.819301 6.040801 45 H 2.550484 3.872249 3.483729 8.061229 4.417809 46 H 2.769449 4.829596 4.198927 8.572230 5.086386 47 H 2.706155 4.528861 4.410083 9.421713 5.580216 48 H 3.436934 5.724634 5.407053 10.238775 6.523281 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086232 9.135177 9.084582 7.952268 6.727895 27 C 8.790858 9.711106 9.465000 8.220648 7.118767 28 C 10.172861 11.097158 10.833277 9.571441 8.491098 29 C 10.905120 11.928073 11.792981 10.589138 9.429116 30 C 10.354282 11.473501 11.499157 10.390529 9.145218 31 C 8.991320 10.131044 10.212099 9.151727 7.876550 32 H 8.198331 8.665416 8.301399 7.399646 6.855176 33 H 9.182955 10.160194 10.179510 9.207336 8.121712 34 H 5.220251 6.102968 5.918369 4.760083 3.568242 35 H 6.804281 8.074188 8.403871 7.536915 6.159291 36 H 2.896345 4.224357 5.272852 5.299236 4.308835 37 H 1.085777 2.132172 3.391814 3.872672 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872864 3.397935 2.143271 1.084551 41 H 8.374184 9.180718 8.801678 7.503184 6.501721 42 H 11.984897 12.998833 12.838197 11.615762 10.476048 43 H 11.063165 12.234112 12.345402 11.285979 10.009287 44 H 7.054442 8.212575 8.499080 7.681185 6.430789 45 H 5.433913 6.517344 6.757894 5.972223 4.769782 46 H 6.425300 7.412882 7.310887 6.169677 4.946518 47 H 6.747968 7.903275 8.084947 7.144522 5.844112 48 H 7.818305 8.921419 8.936401 7.832566 6.553999 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537264 5.464239 6.237356 7.004650 7.062269 33 H 3.051213 3.543187 3.909838 3.882635 3.427741 34 H 3.193137 3.608163 4.994421 5.877578 5.634988 35 H 2.744680 4.028270 4.983600 5.036536 4.080091 36 H 7.272584 8.323485 9.604781 10.001235 9.152331 37 H 8.399233 9.240580 10.604975 11.222097 10.548891 38 H 10.126299 10.747078 12.133835 12.933718 12.432615 39 H 8.167172 8.252762 9.555740 10.668705 10.610692 40 H 5.880070 6.155117 7.511240 8.503403 8.313032 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756736 4.000304 4.935488 4.990936 4.059585 45 H 3.457068 4.466210 5.687606 6.118060 5.427608 46 H 3.345101 3.699095 4.806615 5.519447 5.288577 47 H 4.009625 4.741221 5.672776 6.003961 5.443986 48 H 2.664966 3.189639 3.957033 4.293468 3.912921 31 32 33 34 35 31 C 0.000000 32 H 6.375507 0.000000 33 H 2.973776 4.159594 0.000000 34 H 4.432874 4.956557 4.914095 0.000000 35 H 2.805891 7.122044 4.717889 3.519250 0.000000 36 H 7.787430 8.815781 8.461056 5.303734 5.182123 37 H 9.167815 8.729556 9.401742 5.771825 6.822207 38 H 11.076198 9.495808 11.042608 7.141197 8.947756 39 H 9.444620 7.359497 9.447202 5.013072 8.073646 40 H 7.099001 6.349427 7.460056 2.717345 5.609438 41 H 3.369717 5.122915 4.128351 3.168998 4.516672 42 H 3.389270 7.760001 4.642365 6.931225 6.044502 43 H 2.136034 7.854391 3.939149 6.555806 4.551336 44 H 2.821322 5.163232 2.714177 3.610497 2.564789 45 H 4.109982 4.602622 3.809675 2.499530 3.088343 46 H 4.285962 7.341202 6.183495 2.652676 3.059901 47 H 4.445720 8.559004 6.763247 3.918250 2.516464 48 H 3.106281 7.785713 5.646355 3.738564 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229989 0.000000 38 H 4.671661 2.457847 0.000000 39 H 6.322446 4.957510 4.302429 0.000000 40 H 4.794193 4.299041 4.957660 2.474301 0.000000 41 H 8.255260 8.934913 10.239079 7.430311 5.488437 42 H 11.064650 12.305147 14.008912 11.656893 9.532558 43 H 9.639746 11.172550 13.160204 11.560816 9.223205 44 H 5.871938 7.101141 9.046189 8.177909 5.946967 45 H 4.768118 5.600735 7.373696 6.505283 4.388008 46 H 5.851111 6.848711 8.429571 6.410237 4.094308 47 H 5.432432 6.912635 8.817647 7.581201 5.221579 48 H 6.729002 8.089112 9.905003 8.107824 5.730510 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483237 5.988710 4.535309 0.000000 45 H 4.534608 7.173662 6.082566 1.773231 0.000000 46 H 3.530199 6.484321 6.125642 4.746569 4.370151 47 H 4.906258 6.926889 6.029329 4.904031 4.842032 48 H 3.533055 5.199056 4.622404 4.430390 4.739739 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372068 0.0717519 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6659051826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000010 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2555 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1274 221. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000122 -0.000002144 -0.000000298 2 9 -0.000001120 -0.000000495 0.000000481 3 9 -0.000000162 0.000002746 0.000000402 4 8 0.000000069 0.000000641 0.000000009 5 7 -0.000001145 0.000000050 0.000000332 6 7 -0.000001608 0.000001701 0.000001651 7 7 -0.000002075 0.000001596 0.000001374 8 7 0.000000568 -0.000000694 -0.000000489 9 7 0.000001971 -0.000000083 -0.000001096 10 6 -0.000001639 0.000001028 0.000000607 11 6 -0.000002194 0.000001505 0.000001640 12 6 -0.000000932 -0.000000385 0.000000369 13 6 -0.000000449 0.000000282 0.000000163 14 6 0.000000192 -0.000000644 -0.000000184 15 6 0.000000955 -0.000000315 -0.000000469 16 6 0.000000541 -0.000001207 -0.000000313 17 6 0.000000454 -0.000002147 -0.000000587 18 6 0.000000697 -0.000001347 -0.000000523 19 6 0.000001743 -0.000000291 -0.000001000 20 6 0.000001006 -0.000001080 -0.000000659 21 6 0.000000976 -0.000001682 -0.000000734 22 6 0.000001344 -0.000001441 -0.000000857 23 6 0.000001491 -0.000000569 -0.000000860 24 6 0.000001429 0.000000007 -0.000000712 25 6 0.000001224 -0.000000235 -0.000000648 26 6 -0.000000377 0.000000544 0.000000320 27 6 -0.000000228 0.000001482 0.000000323 28 6 -0.000000497 0.000001945 0.000000524 29 6 -0.000000740 0.000001542 0.000000578 30 6 -0.000001062 0.000000721 0.000000632 31 6 -0.000000895 0.000000256 0.000000530 32 1 -0.000001863 0.000001943 0.000001195 33 1 -0.000002136 0.000000902 0.000001171 34 1 0.000000308 0.000000469 -0.000000172 35 1 -0.000000131 -0.000001016 -0.000000025 36 1 0.000000500 -0.000002726 -0.000000562 37 1 0.000000719 -0.000002303 -0.000000655 38 1 0.000001234 -0.000001848 -0.000000880 39 1 0.000001650 0.000000665 -0.000000815 40 1 0.000001195 0.000000195 -0.000000605 41 1 0.000000068 0.000001824 0.000000176 42 1 -0.000000968 0.000001923 0.000000731 43 1 -0.000001393 0.000000398 0.000000767 44 1 -0.000001306 -0.000000499 0.000000633 45 1 -0.000000850 -0.000000439 0.000000410 46 1 0.000001238 0.000000112 -0.000000665 47 1 0.000001243 -0.000000885 -0.000000778 48 1 0.000000834 -0.000000003 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002746 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000078 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= 1.77D-11 DEPred=-2.50D-11 R=-7.08D-01 Trust test=-7.08D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00217 0.00320 0.00388 0.00714 Eigenvalues --- 0.00870 0.00958 0.01200 0.01268 0.01632 Eigenvalues --- 0.01640 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02232 Eigenvalues --- 0.02237 0.02253 0.02257 0.02269 0.02349 Eigenvalues --- 0.02360 0.02448 0.03329 0.03499 0.04232 Eigenvalues --- 0.04434 0.04663 0.05031 0.05038 0.05311 Eigenvalues --- 0.05554 0.05648 0.05938 0.06604 0.06766 Eigenvalues --- 0.07577 0.08392 0.08800 0.09580 0.12776 Eigenvalues --- 0.15333 0.15643 0.15847 0.15957 0.15996 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16022 0.16048 0.16172 0.16498 0.16872 Eigenvalues --- 0.19166 0.19455 0.20596 0.22023 0.22179 Eigenvalues --- 0.22772 0.22975 0.23152 0.23443 0.24213 Eigenvalues --- 0.24508 0.24758 0.24863 0.24956 0.25007 Eigenvalues --- 0.25141 0.25286 0.25999 0.26093 0.26382 Eigenvalues --- 0.27972 0.29585 0.29897 0.29977 0.31420 Eigenvalues --- 0.33684 0.33986 0.34333 0.34495 0.34554 Eigenvalues --- 0.34626 0.34895 0.35027 0.35338 0.35393 Eigenvalues --- 0.35422 0.35486 0.35513 0.35538 0.35569 Eigenvalues --- 0.35736 0.36036 0.36617 0.37304 0.38388 Eigenvalues --- 0.38637 0.39576 0.41586 0.42076 0.42329 Eigenvalues --- 0.43073 0.43567 0.45201 0.45368 0.46589 Eigenvalues --- 0.46663 0.46877 0.47075 0.47391 0.47626 Eigenvalues --- 0.47884 0.49356 0.49715 0.50329 0.51067 Eigenvalues --- 0.52025 0.53406 0.53669 0.54970 0.58296 Eigenvalues --- 0.63597 0.66650 1.22554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.37340950D-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= 1.53506494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 -0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 -0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62060 -0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A1 1.55916 -0.00000 0.00000 -0.00000 -0.00000 1.55916 A2 1.86071 -0.00000 0.00000 -0.00000 -0.00000 1.86071 A3 1.91418 -0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 0.00000 0.00000 0.00000 0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 -0.00000 0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A21 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-0.00000 -0.00025 D121 3.12637 -0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 -0.00000 -0.00000 -0.01296 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 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.569228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936794 8.035000 6.704504 2 9 0 -2.023460 10.801043 2.880055 3 9 0 2.345278 9.520310 -0.076653 4 8 0 1.115325 8.395898 4.412801 5 7 0 1.136692 11.175580 5.043788 6 7 0 2.199106 10.906169 5.847136 7 7 0 2.701072 12.568800 4.375642 8 7 0 -0.473039 7.343655 6.499074 9 7 0 3.681927 4.163810 12.059838 10 6 0 3.099423 11.771722 5.401976 11 6 0 1.460948 12.157449 4.175139 12 6 0 -0.068521 10.382252 5.129823 13 6 0 -0.037857 9.165710 4.169814 14 6 0 -1.324466 8.302666 4.377514 15 6 0 -1.316244 7.079949 3.460127 16 6 0 -1.447698 7.873811 5.809629 17 6 0 -2.167958 7.342351 8.069754 18 6 0 -0.856840 7.038218 7.787743 19 6 0 2.910425 4.656293 11.332877 20 6 0 0.107948 6.432741 8.707137 21 6 0 -0.194371 6.255886 10.066596 22 6 0 0.717603 5.674678 10.929421 23 6 0 1.968197 5.255160 10.448105 24 6 0 2.283186 5.431109 9.092530 25 6 0 1.361709 6.012771 8.237647 26 6 0 0.054770 9.653789 2.733158 27 6 0 1.168059 9.345049 1.949948 28 6 0 1.260239 9.832916 0.655113 29 6 0 0.277549 10.631123 0.088810 30 6 0 -0.837528 10.946281 0.858029 31 6 0 -0.927434 10.457420 2.151195 32 1 0 4.083862 11.831614 5.845200 33 1 0 0.766745 12.536245 3.436372 34 1 0 0.999882 7.991245 5.290271 35 1 0 -2.190032 8.926855 4.135196 36 1 0 -2.716633 7.183984 8.986947 37 1 0 -1.151443 6.586374 10.458644 38 1 0 0.474972 5.544676 11.978726 39 1 0 3.249352 5.108226 8.719398 40 1 0 1.603838 6.143065 7.188530 41 1 0 1.959712 8.732685 2.362554 42 1 0 0.387097 10.994921 -0.926182 43 1 0 -1.636703 11.567315 0.469614 44 1 0 -0.929751 11.019785 4.915900 45 1 0 -0.142107 10.036041 6.163383 46 1 0 -0.427859 6.472969 3.649209 47 1 0 -2.201592 6.462190 3.627372 48 1 0 -1.305944 7.385214 2.410557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807450 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669241 4.240991 4.788767 0.000000 5 N 5.405045 3.848193 5.515389 2.850480 0.000000 6 N 5.946105 5.161849 6.085495 3.087614 1.358923 7 N 7.600295 5.261459 5.407663 4.464201 2.198810 8 N 2.567149 5.239718 7.478029 2.825358 4.403719 9 N 9.352710 12.683561 13.333159 9.109071 10.240512 10 C 7.217728 5.791911 5.971011 4.038725 2.082305 11 C 6.537003 3.957042 5.080775 3.784865 1.350466 12 C 4.026935 3.009756 5.803168 2.420994 1.445445 13 C 4.013352 2.877571 4.882372 1.407651 2.486559 14 C 2.843612 2.995474 5.898244 2.441826 3.841205 15 C 3.750238 3.831864 5.645433 2.924352 5.029818 16 C 1.744761 4.181219 7.193465 2.965264 4.262308 17 C 1.713120 6.238301 9.564348 5.026252 5.896679 18 C 2.548174 6.293271 8.846642 4.137990 5.349881 19 C 8.187031 11.556443 12.415934 8.068115 9.230377 20 C 3.980984 7.588139 9.575682 4.828055 6.080540 21 C 4.689328 8.697723 10.954076 6.185495 7.155677 22 C 6.064295 9.929016 11.771656 7.073158 8.066985 23 C 6.767644 10.196349 11.362404 6.856859 8.059120 24 C 6.303262 9.272445 10.039887 5.661602 7.120794 25 C 4.991700 7.942966 9.077325 4.513252 6.075028 26 C 5.228912 2.378405 3.627573 2.351227 2.970760 27 C 6.416529 3.629161 2.350250 2.639946 3.594951 28 C 7.579097 4.082930 1.345553 4.025697 4.591131 29 C 7.799952 3.621404 2.353037 4.939129 5.058297 30 C 6.860302 2.348642 3.610717 4.791085 4.633649 31 C 5.535184 1.360363 4.068430 3.679348 3.625392 32 H 8.027596 6.866844 6.590383 4.761106 3.123852 33 H 6.682671 3.332515 4.891725 4.268185 2.138237 34 H 4.183227 4.779614 5.740384 0.973152 3.196789 35 H 2.820355 2.261793 6.217789 3.359221 4.116965 36 H 2.445863 7.131461 10.640968 6.088961 6.806575 37 H 4.402223 8.715438 11.481617 6.705582 7.457683 38 H 6.757165 10.800804 12.831051 8.110656 8.957584 39 H 7.134018 9.711264 9.882022 5.823198 7.401772 40 H 4.942777 7.308694 8.046018 3.608126 5.490387 41 H 6.581418 4.517916 2.592054 2.242750 3.719424 42 H 8.833841 4.509525 2.594349 5.982473 6.019558 43 H 7.282948 2.558706 4.510522 5.760231 5.363604 44 H 4.016997 2.321360 6.156283 3.364554 2.076250 45 H 3.479548 3.860694 6.737293 2.708458 2.046306 46 H 4.250826 4.676512 5.555054 2.581113 5.148517 47 H 3.533128 4.406343 6.614070 3.918936 5.946968 48 H 4.638952 3.521810 4.906757 3.300455 5.221806 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500766 6.471946 0.000000 9 N 9.287402 11.430346 7.635263 0.000000 10 C 1.325866 1.359183 5.794298 10.126537 0.000000 11 C 2.214983 1.321862 5.684504 11.445500 2.082910 12 C 2.435397 3.608383 3.357314 10.037927 3.469951 13 C 3.293419 4.373227 2.989100 10.055260 4.260521 14 C 4.620993 5.865566 2.479042 10.060427 5.714426 15 C 5.717994 6.863271 3.164764 10.365355 6.729162 16 C 4.742972 6.427405 1.306278 8.896194 6.003016 17 C 6.059050 8.041747 2.310798 7.761768 7.381170 18 C 5.297718 7.408678 1.378863 6.863922 6.614376 19 C 8.346273 10.538250 6.483470 1.168857 9.265022 20 C 5.706497 7.945902 2.458221 5.400183 6.955410 21 C 6.719949 8.979055 3.740068 4.834820 7.939283 22 C 7.442646 9.716743 4.881710 3.513940 8.567361 23 C 7.290826 9.534214 5.090804 2.593376 8.319175 24 C 6.365213 8.565646 4.240356 3.516737 7.381721 25 C 5.510093 7.725963 2.856604 4.838513 6.650278 26 C 3.982900 4.265906 4.449430 11.414162 4.569260 27 C 4.322988 4.315865 5.233864 11.635061 4.640625 28 C 5.384277 4.837706 6.584265 12.964223 5.447409 29 C 6.076705 5.291974 7.243087 14.025741 6.123207 30 C 5.840715 5.246700 6.703220 13.853083 6.068640 31 C 4.861750 4.751016 5.367128 12.610985 5.339527 32 H 2.099704 2.148291 6.429205 9.878183 1.081275 33 H 3.243546 2.150561 6.154689 12.367705 3.144755 34 H 3.200784 4.968360 2.012479 8.226157 4.325801 35 H 5.110084 6.102826 3.323027 10.952919 6.138105 36 H 6.919362 8.922550 3.353912 7.713992 8.229573 37 H 7.152120 9.361315 4.088020 5.638626 8.398071 38 H 8.325542 10.587763 5.844796 3.492554 9.429607 39 H 6.555079 8.650376 4.876800 3.498225 7.445130 40 H 4.984059 7.099742 2.496033 5.653808 6.091825 41 H 4.113837 4.395215 4.995846 10.857162 4.446658 42 H 7.012068 5.995075 8.319015 15.038507 6.928616 43 H 6.638395 5.922526 7.453040 14.745609 6.841115 44 H 3.266475 3.984244 4.028518 10.922812 4.127460 45 H 2.517621 4.206489 2.733341 9.158303 3.754976 46 H 5.602240 6.890361 2.980246 9.641640 6.602325 47 H 6.636448 7.866811 3.465768 10.535882 7.709806 48 H 6.040909 6.840124 4.172701 11.329825 6.899079 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550010 0.000000 14 C 4.760130 2.543235 1.563121 0.000000 15 C 5.831384 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519057 1.500018 2.483476 17 C 7.177893 4.721423 4.803280 3.907214 4.694990 18 C 6.680537 4.343795 4.276256 3.667038 4.352132 19 C 10.469075 8.952017 8.963072 8.922298 9.258457 20 C 7.425759 5.331694 5.298837 4.928901 5.475245 21 C 8.501634 6.435407 6.577507 6.150778 6.751526 22 C 9.391444 7.510965 7.645281 7.348732 7.867762 23 C 9.340717 7.662860 7.663784 7.548576 7.934055 24 C 8.372601 6.763682 6.600577 6.594874 6.884658 25 C 7.366878 5.549459 5.333580 5.230658 5.579874 26 C 3.213247 2.507959 1.520126 2.536086 3.005464 27 C 3.598173 3.566023 2.532627 3.632123 3.685523 28 C 4.223070 4.700042 3.805699 4.783162 4.699489 29 C 4.519755 5.059003 4.347587 5.136258 5.149446 30 C 4.213448 4.376954 3.844195 4.428610 4.684934 31 C 3.562417 3.100904 2.556303 3.123635 3.643046 32 H 3.126492 4.455861 5.186765 6.622506 7.578129 33 H 1.082212 2.864460 3.542009 4.814779 5.840426 34 H 4.337436 2.623765 1.926576 2.516487 3.089390 35 H 4.875242 2.758310 2.165666 1.094319 2.151810 36 H 8.083380 5.667347 5.857290 4.943324 5.702425 37 H 8.794538 6.631572 6.887846 6.321055 7.017835 38 H 10.276034 8.402678 8.622875 8.283894 8.839233 39 H 8.575560 7.190875 6.925867 7.069386 7.238252 40 H 6.728577 5.000577 4.576482 4.597897 4.827589 41 H 3.906819 3.806911 2.728366 3.876958 3.829894 42 H 5.341171 6.103945 5.431002 6.189255 6.121118 43 H 4.865656 5.057777 4.692067 5.101676 5.402066 44 H 2.749263 1.092670 2.188541 2.797926 4.217933 45 H 3.320131 1.092485 2.177765 2.755338 4.174287 46 H 6.013111 4.195693 2.770196 2.163822 1.092430 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791689 4.231768 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695070 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010454 2.498815 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451193 2.425879 23 C 6.327806 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225955 5.763772 10.348183 6.787223 27 C 4.889158 7.252023 6.595570 10.632950 7.434042 28 C 6.143293 8.540044 7.947753 11.980617 8.816124 29 C 6.580806 8.971733 8.571428 13.002294 9.588051 30 C 5.859242 8.171128 7.955770 12.780201 9.103542 31 C 4.508863 6.802345 6.592920 11.518920 7.762115 32 H 6.801737 8.011702 7.152668 9.109159 7.290158 33 H 5.681056 7.553624 7.197136 11.359744 8.091214 34 H 2.504830 4.264012 3.254696 7.161366 3.859981 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599726 2.936140 37 H 4.833074 2.703997 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178795 5.895812 4.631811 2.673833 3.409239 40 H 3.769446 4.054786 2.686130 4.592741 2.151225 41 H 4.922442 7.179333 6.343253 9.898865 6.998036 42 H 7.647153 10.039743 9.650667 14.029609 10.662657 43 H 6.495648 8.711755 8.641522 13.654635 9.862273 44 H 3.311219 5.000347 4.909753 9.819296 6.040800 45 H 2.550481 3.872246 3.483724 8.061223 4.417803 46 H 2.769448 4.829595 4.198928 8.572234 5.086388 47 H 2.706155 4.528860 4.410085 9.421719 5.580220 48 H 3.436934 5.724633 5.407054 10.238778 6.523283 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086230 9.135174 9.084577 7.952262 6.727890 27 C 8.790854 9.711101 9.464993 8.220640 7.118760 28 C 10.172858 11.097153 10.833270 9.571433 8.491091 29 C 10.905119 11.928070 11.792975 10.589131 9.429110 30 C 10.354282 11.473499 11.499153 10.390524 9.145214 31 C 8.991320 10.131043 10.212096 9.151722 7.876546 32 H 8.198305 8.665384 8.301356 7.399598 6.855134 33 H 9.182947 10.160183 10.179493 9.207316 8.121696 34 H 5.220248 6.102965 5.918365 4.760077 3.568235 35 H 6.804281 8.074187 8.403870 7.536914 6.159290 36 H 2.896345 4.224357 5.272853 5.299236 4.308835 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374179 9.180712 8.801670 7.503174 6.501712 42 H 11.984896 12.998829 12.838191 11.615754 10.476042 43 H 11.063166 12.234112 12.345399 11.285974 10.009284 44 H 7.054444 8.212575 8.499076 7.681178 6.430784 45 H 5.433910 6.517340 6.757888 5.972215 4.769774 46 H 6.425301 7.412884 7.310891 6.169682 4.946524 47 H 6.747970 7.903278 8.084952 7.144530 5.844119 48 H 7.818306 8.921420 8.936404 7.832570 6.554003 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537265 5.464239 6.237359 7.004657 7.062278 33 H 3.051224 3.543196 3.909850 3.882650 3.427759 34 H 3.193136 3.608162 4.994420 5.877577 5.634988 35 H 2.744682 4.028271 4.983603 5.036539 4.080095 36 H 7.272584 8.323484 9.604780 10.001237 9.152334 37 H 8.399233 9.240579 10.604974 11.222097 10.548893 38 H 10.126297 10.747074 12.133831 12.933716 12.432614 39 H 8.167164 8.252752 9.555729 10.668695 10.610684 40 H 5.880062 6.155107 7.511231 8.503395 8.313026 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756735 4.000302 4.935486 4.990934 4.059584 45 H 3.457068 4.466211 5.687607 6.118061 5.427608 46 H 3.345101 3.699093 4.806613 5.519446 5.288576 47 H 4.009625 4.741221 5.672777 6.003963 5.443988 48 H 2.664966 3.189640 3.957034 4.293469 3.912921 31 32 33 34 35 31 C 0.000000 32 H 6.375514 0.000000 33 H 2.973792 4.159594 0.000000 34 H 4.432873 4.956542 4.914094 0.000000 35 H 2.805894 7.122042 4.717900 3.519250 0.000000 36 H 7.787433 8.815768 8.461058 5.303732 5.182123 37 H 9.167818 8.729538 9.401740 5.771823 6.822207 38 H 11.076198 9.495779 11.042598 7.141194 8.947756 39 H 9.444613 7.359441 9.447178 5.013066 8.073645 40 H 7.098996 6.349381 7.460038 2.717336 5.609437 41 H 3.369717 5.122909 4.128356 3.168996 4.516673 42 H 3.389270 7.760010 4.642380 6.931224 6.044505 43 H 2.136034 7.854403 3.939167 6.555806 4.551339 44 H 2.821321 5.163233 2.714176 3.610497 2.564793 45 H 4.109982 4.602623 3.809674 2.499531 3.088338 46 H 4.285962 7.341191 6.183502 2.652677 3.059901 47 H 4.445721 8.558996 6.763257 3.918250 2.516464 48 H 3.106281 7.785708 5.646366 3.738565 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229988 0.000000 38 H 4.671661 2.457847 0.000000 39 H 6.322447 4.957510 4.302429 0.000000 40 H 4.794193 4.299040 4.957660 2.474301 0.000000 41 H 8.255256 8.934910 10.239073 7.430300 5.488426 42 H 11.064651 12.305148 14.008909 11.656882 9.532550 43 H 9.639751 11.172554 13.160205 11.560809 9.223200 44 H 5.871945 7.101147 9.046191 8.177899 5.946959 45 H 4.768116 5.600735 7.373694 6.505273 4.387997 46 H 5.851109 6.848711 8.429572 6.410244 4.094316 47 H 5.432430 6.912634 8.817649 7.581210 5.221588 48 H 6.729001 8.089112 9.905004 8.107828 5.730514 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483235 5.988708 4.535309 0.000000 45 H 4.534609 7.173663 6.082566 1.773231 0.000000 46 H 3.530197 6.484320 6.125642 4.746571 4.370150 47 H 4.906258 6.926891 6.029331 4.904035 4.842029 48 H 3.533056 5.199057 4.622404 4.430392 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372065 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6662025888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000007 -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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1450 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2830 2380. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000222 -0.000002224 -0.000000325 2 9 -0.000001067 -0.000000590 0.000000541 3 9 -0.000000158 0.000002742 0.000000397 4 8 0.000000202 0.000000712 -0.000000033 5 7 -0.000001719 0.000000997 0.000001104 6 7 -0.000001100 0.000000369 0.000000374 7 7 -0.000002177 0.000001635 0.000001474 8 7 0.000000559 -0.000000766 -0.000000411 9 7 0.000001991 -0.000000104 -0.000001070 10 6 -0.000001906 0.000001950 0.000001316 11 6 -0.000001767 0.000000613 0.000000851 12 6 -0.000001089 -0.000000086 0.000000625 13 6 -0.000000200 0.000000251 0.000000141 14 6 0.000000202 -0.000000602 -0.000000172 15 6 0.000000913 -0.000000304 -0.000000534 16 6 0.000000313 -0.000001068 -0.000000329 17 6 0.000000484 -0.000002110 -0.000000557 18 6 0.000000603 -0.000001398 -0.000000395 19 6 0.000001706 -0.000000247 -0.000001054 20 6 0.000000954 -0.000001089 -0.000000629 21 6 0.000000967 -0.000001680 -0.000000687 22 6 0.000001294 -0.000001420 -0.000000868 23 6 0.000001509 -0.000000601 -0.000000813 24 6 0.000001464 -0.000000001 -0.000000710 25 6 0.000001251 -0.000000243 -0.000000666 26 6 -0.000000483 0.000000711 0.000000346 27 6 -0.000000185 0.000001493 0.000000272 28 6 -0.000000485 0.000001957 0.000000474 29 6 -0.000000816 0.000001554 0.000000612 30 6 -0.000001026 0.000000700 0.000000647 31 6 -0.000000870 0.000000315 0.000000494 32 1 -0.000001873 0.000001973 0.000001240 33 1 -0.000002092 0.000000813 0.000001212 34 1 0.000000318 0.000000422 -0.000000067 35 1 -0.000000156 -0.000000992 -0.000000045 36 1 0.000000530 -0.000002726 -0.000000595 37 1 0.000000747 -0.000002310 -0.000000669 38 1 0.000001223 -0.000001842 -0.000000886 39 1 0.000001675 0.000000657 -0.000000837 40 1 0.000001212 0.000000188 -0.000000635 41 1 0.000000079 0.000001824 0.000000157 42 1 -0.000000964 0.000001917 0.000000740 43 1 -0.000001367 0.000000379 0.000000779 44 1 -0.000001370 -0.000000544 0.000000626 45 1 -0.000000894 -0.000000467 0.000000443 46 1 0.000001256 0.000000111 -0.000000655 47 1 0.000001257 -0.000000861 -0.000000776 48 1 0.000000833 -0.000000011 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002742 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000053 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= -1.64D-11 DEPred=-1.57D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00235 0.00319 0.00380 0.00717 Eigenvalues --- 0.00868 0.00959 0.01202 0.01267 0.01633 Eigenvalues --- 0.01647 0.01805 0.01883 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02232 Eigenvalues --- 0.02238 0.02253 0.02257 0.02269 0.02349 Eigenvalues --- 0.02362 0.02448 0.03337 0.03619 0.04217 Eigenvalues --- 0.04434 0.04658 0.05028 0.05035 0.05313 Eigenvalues --- 0.05554 0.05648 0.05936 0.06604 0.06767 Eigenvalues --- 0.07564 0.08392 0.08791 0.09569 0.12780 Eigenvalues --- 0.15351 0.15626 0.15847 0.15950 0.15997 Eigenvalues --- 0.15997 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16023 0.16048 0.16175 0.16501 0.16857 Eigenvalues --- 0.19172 0.19480 0.20579 0.22024 0.22167 Eigenvalues --- 0.22761 0.22981 0.23163 0.23433 0.24219 Eigenvalues --- 0.24503 0.24745 0.24856 0.24952 0.25008 Eigenvalues --- 0.25138 0.25303 0.25990 0.26093 0.26381 Eigenvalues --- 0.28055 0.29579 0.29899 0.29970 0.31443 Eigenvalues --- 0.33662 0.33968 0.34334 0.34498 0.34553 Eigenvalues --- 0.34626 0.34898 0.35031 0.35343 0.35395 Eigenvalues --- 0.35421 0.35485 0.35506 0.35536 0.35570 Eigenvalues --- 0.35731 0.36032 0.36613 0.37312 0.38381 Eigenvalues --- 0.38641 0.39695 0.41575 0.42064 0.42317 Eigenvalues --- 0.43087 0.43570 0.45207 0.45409 0.46609 Eigenvalues --- 0.46669 0.46882 0.47069 0.47396 0.47629 Eigenvalues --- 0.47895 0.49355 0.49722 0.50320 0.51122 Eigenvalues --- 0.52028 0.53413 0.53618 0.54912 0.58280 Eigenvalues --- 0.63476 0.66667 1.22554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.85114627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.52139054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 -0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86071 0.00000 0.00000 -0.00000 -0.00000 1.86071 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A5 2.26208 -0.00000 0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 -0.00000 0.00000 0.00000 0.00000 1.77519 A7 1.77930 0.00000 0.00000 -0.00000 -0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 1.95779 -0.00000 0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 0.00000 0.00000 0.00000 0.00000 1.86127 A18 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A23 1.86378 0.00000 0.00000 0.00000 0.00000 1.86378 A24 1.91215 0.00000 0.00000 -0.00000 -0.00000 1.91215 A25 1.91193 -0.00000 0.00000 -0.00000 -0.00000 1.91192 A26 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A28 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A29 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 -0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88547 -0.00000 0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 -0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 -0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A36 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A37 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13338 -0.00000 0.00000 -0.00000 -0.00000 2.13338 A41 2.16354 0.00000 0.00000 0.00000 0.00000 2.16354 A42 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A43 2.10352 0.00000 0.00000 -0.00000 -0.00000 2.10352 A44 2.24701 -0.00000 0.00000 0.00000 0.00000 2.24701 A45 1.99112 -0.00000 0.00000 -0.00000 -0.00000 1.99112 A46 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.11577 -0.00000 0.00000 0.00000 0.00000 2.11577 A49 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A50 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07002 A51 2.11171 -0.00000 0.00000 0.00000 0.00000 2.11171 A52 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A53 2.07572 0.00000 0.00000 -0.00000 -0.00000 2.07572 A54 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A57 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A58 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A59 2.08721 -0.00000 0.00000 -0.00000 -0.00000 2.08721 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A63 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11026 A64 2.07968 0.00000 0.00000 0.00000 0.00000 2.07968 A65 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A66 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A67 2.13636 -0.00000 0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A70 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A71 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A72 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A73 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A77 2.12109 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-0.00001 -0.01193 D11 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D12 -3.06354 -0.00000 0.00000 -0.00000 -0.00000 -3.06354 D13 0.08883 0.00000 0.00000 0.00000 0.00000 0.08883 D14 -1.57506 0.00000 0.00000 0.00000 0.00000 -1.57505 D15 2.56393 0.00000 0.00000 0.00001 0.00001 2.56394 D16 0.52328 0.00000 0.00000 0.00001 0.00001 0.52328 D17 1.46815 -0.00000 0.00000 -0.00000 -0.00000 1.46815 D18 -0.67604 -0.00000 0.00000 0.00000 0.00000 -0.67604 D19 -2.71670 -0.00000 0.00000 0.00000 0.00000 -2.71670 D20 -0.00466 -0.00000 0.00000 -0.00001 -0.00001 -0.00466 D21 3.12918 -0.00000 0.00000 -0.00000 -0.00000 3.12918 D22 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00211 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13580 D24 0.00829 0.00000 0.00000 0.00000 0.00000 0.00830 D25 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D26 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D27 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D28 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 0.95909 0.00000 0.00000 0.00000 0.00000 0.95909 D31 3.07895 0.00000 0.00000 0.00001 0.00001 3.07895 D32 -1.08231 0.00000 0.00000 0.00000 0.00000 -1.08230 D33 3.08701 -0.00000 0.00000 0.00000 0.00000 3.08701 D34 -1.07631 0.00000 0.00000 0.00000 0.00000 -1.07631 D35 1.04561 -0.00000 0.00000 0.00000 0.00000 1.04562 D36 -1.10704 0.00000 0.00000 0.00000 0.00000 -1.10704 D37 1.01282 0.00000 0.00000 0.00000 0.00000 1.01282 D38 3.13475 0.00000 0.00000 0.00000 0.00000 3.13475 D39 -1.01304 -0.00000 0.00000 0.00000 0.00000 -1.01304 D40 1.12642 0.00000 0.00000 0.00000 0.00000 1.12642 D41 -3.09808 0.00000 0.00000 0.00000 0.00000 -3.09808 D42 -3.12589 -0.00000 0.00000 0.00000 0.00000 -3.12589 D43 -0.98644 -0.00000 0.00000 0.00000 0.00000 -0.98644 D44 1.07225 -0.00000 0.00000 0.00000 0.00000 1.07225 D45 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D46 -3.09650 0.00000 0.00000 0.00000 0.00000 -3.09650 D47 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D48 -0.03415 0.00000 0.00000 -0.00000 -0.00000 -0.03415 D49 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D50 2.03992 0.00000 0.00000 -0.00000 -0.00000 2.03992 D51 -1.06311 0.00000 0.00000 -0.00000 -0.00000 -1.06311 D52 -2.13306 -0.00000 0.00000 -0.00000 -0.00000 -2.13307 D53 1.04709 -0.00000 0.00000 -0.00000 -0.00000 1.04708 D54 1.01450 0.00000 0.00000 0.00000 0.00000 1.01450 D55 3.11236 0.00000 0.00000 0.00000 0.00000 3.11237 D56 -1.07504 0.00000 0.00000 0.00000 0.00000 -1.07504 D57 -1.12966 -0.00000 0.00000 0.00000 0.00000 -1.12966 D58 0.96821 -0.00000 0.00000 0.00000 0.00000 0.96821 D59 3.06399 -0.00000 0.00000 0.00000 0.00000 3.06399 D60 3.08628 0.00000 0.00000 0.00000 0.00000 3.08628 D61 -1.09904 0.00000 0.00000 0.00000 0.00000 -1.09904 D62 0.99674 0.00000 0.00000 0.00000 0.00000 0.99674 D63 2.30724 0.00000 0.00000 -0.00000 -0.00000 2.30724 D64 -0.84232 -0.00000 0.00000 -0.00000 -0.00000 -0.84232 D65 -1.82858 0.00000 0.00000 0.00000 0.00000 -1.82857 D66 1.30505 -0.00000 0.00000 -0.00000 -0.00000 1.30505 D67 0.25036 -0.00000 0.00000 -0.00000 -0.00000 0.25036 D68 -2.89920 -0.00000 0.00000 -0.00000 -0.00000 -2.89920 D69 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D70 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D71 3.11528 0.00000 0.00000 0.00000 0.00000 3.11529 D72 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D73 3.00663 0.00000 0.00000 0.00001 0.00001 3.00664 D74 -0.13752 0.00000 0.00000 0.00001 0.00001 -0.13752 D75 -0.14562 0.00000 0.00000 0.00001 0.00001 -0.14562 D76 2.99340 0.00000 0.00000 0.00001 0.00001 2.99341 D77 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D78 -0.01927 0.00000 0.00000 0.00000 0.00000 -0.01927 D79 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D80 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D81 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D82 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D83 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D84 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D87 -3.12754 -0.00000 0.00000 -0.00000 -0.00000 -3.12754 D88 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D89 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D90 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D91 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D92 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D93 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D99 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D100 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D101 -3.10497 0.00000 0.00000 0.00000 0.00000 -3.10497 D102 0.02631 0.00000 0.00000 0.00000 0.00000 0.02631 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 -0.00000 -0.00000 -0.02211 D106 3.10394 0.00000 0.00000 -0.00000 -0.00000 3.10394 D107 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D108 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D109 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D110 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D115 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 0.00000 0.00000 -0.00000 -0.00000 -0.01296 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 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.722209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936793 8.035003 6.704505 2 9 0 -2.023458 10.801042 2.880059 3 9 0 2.345276 9.520312 -0.076655 4 8 0 1.115328 8.395896 4.412801 5 7 0 1.136694 11.175582 5.043782 6 7 0 2.199115 10.906171 5.847121 7 7 0 2.701065 12.568809 4.375630 8 7 0 -0.473038 7.343654 6.499076 9 7 0 3.681921 4.163804 12.059842 10 6 0 3.099425 11.771731 5.401961 11 6 0 1.460943 12.157451 4.175131 12 6 0 -0.068516 10.382251 5.129823 13 6 0 -0.037853 9.165709 4.169815 14 6 0 -1.324463 8.302666 4.377516 15 6 0 -1.316242 7.079949 3.460130 16 6 0 -1.447696 7.873811 5.809631 17 6 0 -2.167958 7.342353 8.069755 18 6 0 -0.856841 7.038217 7.787745 19 6 0 2.910420 4.656288 11.332881 20 6 0 0.107947 6.432738 8.707139 21 6 0 -0.194376 6.255877 10.066597 22 6 0 0.717597 5.674668 10.929423 23 6 0 1.968193 5.255156 10.448108 24 6 0 2.283185 5.431110 9.092535 25 6 0 1.361709 6.012773 8.237651 26 6 0 0.054772 9.653789 2.733159 27 6 0 1.168060 9.345050 1.949947 28 6 0 1.260239 9.832917 0.655113 29 6 0 0.277548 10.631124 0.088812 30 6 0 -0.837529 10.946282 0.858032 31 6 0 -0.927433 10.457420 2.151198 32 1 0 4.083865 11.831628 5.845181 33 1 0 0.766735 12.536245 3.436367 34 1 0 0.999887 7.991245 5.290272 35 1 0 -2.190029 8.926855 4.135198 36 1 0 -2.716634 7.183987 8.986948 37 1 0 -1.151450 6.586362 10.458644 38 1 0 0.474963 5.544663 11.978726 39 1 0 3.249353 5.108230 8.719404 40 1 0 1.603842 6.143071 7.188535 41 1 0 1.959713 8.732686 2.362552 42 1 0 0.387094 10.994923 -0.926181 43 1 0 -1.636704 11.567316 0.469619 44 1 0 -0.929749 11.019782 4.915903 45 1 0 -0.142098 10.036041 6.163384 46 1 0 -0.427858 6.472967 3.649212 47 1 0 -2.201591 6.462191 3.627374 48 1 0 -1.305941 7.385214 2.410559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807446 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669243 4.240991 4.788768 0.000000 5 N 5.405047 3.848187 5.515385 2.850482 0.000000 6 N 5.946113 5.161844 6.085482 3.087613 1.358923 7 N 7.600296 5.261450 5.407658 4.464208 2.198810 8 N 2.567149 5.239716 7.478033 2.825361 4.403725 9 N 9.352710 12.683560 13.333168 9.109075 10.240523 10 C 7.217734 5.791904 5.971002 4.038730 2.082305 11 C 6.537002 3.957032 5.080771 3.784869 1.350466 12 C 4.026935 3.009754 5.803167 2.420995 1.445444 13 C 4.013352 2.877570 4.882372 1.407651 2.486558 14 C 2.843612 2.995472 5.898244 2.441827 3.841205 15 C 3.750238 3.831863 5.645435 2.924352 5.029818 16 C 1.744761 4.181216 7.193467 2.965265 4.262310 17 C 1.713120 6.238298 9.564350 5.026255 5.896685 18 C 2.548174 6.293269 8.846646 4.137994 5.349888 19 C 8.187031 11.556442 12.415942 8.068118 9.230388 20 C 3.980984 7.588137 9.575688 4.828059 6.080549 21 C 4.689328 8.697723 10.954082 6.185500 7.155691 22 C 6.064295 9.929015 11.771664 7.073163 8.066998 23 C 6.767644 10.196348 11.362412 6.856863 8.059130 24 C 6.303262 9.272443 10.039894 5.661604 7.120801 25 C 4.991700 7.942964 9.077330 4.513254 6.075034 26 C 5.228911 2.378405 3.627573 2.351227 2.970756 27 C 6.416530 3.629161 2.350250 2.639947 3.594948 28 C 7.579097 4.082930 1.345553 4.025698 4.591125 29 C 7.799951 3.621404 2.353037 4.939130 5.058290 30 C 6.860299 2.348642 3.610717 4.791085 4.633643 31 C 5.535182 1.360363 4.068430 3.679348 3.625386 32 H 8.027605 6.866837 6.590373 4.761111 3.123852 33 H 6.682666 3.332504 4.891725 4.268188 2.138237 34 H 4.183230 4.779613 5.740385 0.973152 3.196792 35 H 2.820354 2.261790 6.217788 3.359221 4.116963 36 H 2.445863 7.131457 10.640970 6.088964 6.806580 37 H 4.402223 8.715439 11.481624 6.705588 7.457699 38 H 6.757165 10.800804 12.831059 8.110661 8.957600 39 H 7.134019 9.711262 9.882028 5.823199 7.401776 40 H 4.942778 7.308691 8.046022 3.608125 5.490388 41 H 6.581420 4.517916 2.592054 2.242751 3.719422 42 H 8.833839 4.509525 2.594350 5.982473 6.019551 43 H 7.282944 2.558706 4.510522 5.760231 5.363596 44 H 4.016992 2.321359 6.156285 3.364555 2.076250 45 H 3.479553 3.860695 6.737291 2.708457 2.046307 46 H 4.250826 4.676513 5.555058 2.581114 5.148519 47 H 3.533128 4.406341 6.614071 3.918937 5.946968 48 H 4.638952 3.521810 4.906757 3.300454 5.221803 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500775 6.471955 0.000000 9 N 9.287418 11.430368 7.635263 0.000000 10 C 1.325866 1.359183 5.794309 10.126561 0.000000 11 C 2.214983 1.321862 5.684509 11.445515 2.082910 12 C 2.435397 3.608383 3.357315 10.037930 3.469951 13 C 3.293416 4.373228 2.989102 10.055262 4.260522 14 C 4.620994 5.865566 2.479042 10.060428 5.714428 15 C 5.717993 6.863271 3.164764 10.365355 6.729164 16 C 4.742978 6.427409 1.306278 8.896194 6.003023 17 C 6.059062 8.041754 2.310798 7.761769 7.381182 18 C 5.297731 7.408689 1.378863 6.863922 6.614390 19 C 8.346290 10.538271 6.483470 1.168857 9.265046 20 C 5.706513 7.945917 2.458221 5.400183 6.955429 21 C 6.719971 8.979075 3.740068 4.834819 7.939307 22 C 7.442668 9.716765 4.881710 3.513940 8.567387 23 C 7.290843 9.534234 5.090804 2.593376 8.319198 24 C 6.365224 8.565662 4.240356 3.516737 7.381739 25 C 5.510103 7.725975 2.856604 4.838513 6.650293 26 C 3.982892 4.265902 4.449431 11.414165 4.569255 27 C 4.322978 4.315862 5.233867 11.635067 4.640620 28 C 5.384265 4.837699 6.584268 12.964229 5.447401 29 C 6.076693 5.291963 7.243089 14.025746 6.123196 30 C 5.840704 5.246689 6.703220 13.853086 6.068629 31 C 4.861742 4.751007 5.367128 12.610986 5.339519 32 H 2.099704 2.148291 6.429219 9.878213 1.081275 33 H 3.243546 2.150561 6.154691 12.367716 3.144755 34 H 3.200785 4.968368 2.012483 8.226159 4.325808 35 H 5.110084 6.102822 3.323027 10.952920 6.138105 36 H 6.919375 8.922557 3.353912 7.713993 8.229585 37 H 7.152145 9.361336 4.088020 5.638626 8.398097 38 H 8.325566 10.587787 5.844796 3.492554 9.429635 39 H 6.555085 8.650390 4.876799 3.498225 7.445143 40 H 4.984061 7.099750 2.496033 5.653808 6.091833 41 H 4.113827 4.395217 4.995850 10.857169 4.446656 42 H 7.012055 5.995063 8.319016 15.038513 6.928603 43 H 6.638385 5.922513 7.453039 14.745611 6.841104 44 H 3.266476 3.984243 4.028516 10.922811 4.127459 45 H 2.517623 4.206490 2.733342 9.158303 3.754977 46 H 5.602240 6.890366 2.980246 9.641640 6.602330 47 H 6.636449 7.866811 3.465768 10.535883 7.709809 48 H 6.040904 6.840122 4.172701 11.329824 6.899078 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346182 1.550010 0.000000 14 C 4.760127 2.543235 1.563121 0.000000 15 C 5.831382 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519058 1.500018 2.483476 17 C 7.177896 4.721424 4.803281 3.907214 4.694989 18 C 6.680543 4.343797 4.276258 3.667038 4.352131 19 C 10.469089 8.952019 8.963074 8.922299 9.258456 20 C 7.425768 5.331696 5.298839 4.928901 5.475245 21 C 8.501648 6.435413 6.577511 6.150779 6.751525 22 C 9.391459 7.510970 7.645284 7.348733 7.867761 23 C 9.340730 7.662862 7.663786 7.548576 7.934055 24 C 8.372611 6.763681 6.600577 6.594874 6.884659 25 C 7.366885 5.549458 5.333580 5.230658 5.579875 26 C 3.213242 2.507958 1.520126 2.536086 3.005465 27 C 3.598169 3.566023 2.532628 3.632124 3.685524 28 C 4.223063 4.700041 3.805699 4.783162 4.699490 29 C 4.519746 5.059001 4.347587 5.136257 5.149447 30 C 4.213437 4.376952 3.844194 4.428609 4.684935 31 C 3.562408 3.100903 2.556303 3.123634 3.643046 32 H 3.126492 4.455861 5.186765 6.622509 7.578132 33 H 1.082212 2.864459 3.542008 4.814775 5.840422 34 H 4.337440 2.623765 1.926576 2.516488 3.089391 35 H 4.875237 2.758310 2.165666 1.094319 2.151810 36 H 8.083383 5.667348 5.857291 4.943324 5.702425 37 H 8.794553 6.631580 6.887851 6.321056 7.017833 38 H 10.276051 8.402684 8.622879 8.283895 8.839231 39 H 8.575567 7.190873 6.925867 7.069386 7.238253 40 H 6.728580 5.000572 4.576480 4.597896 4.827591 41 H 3.906818 3.806911 2.728366 3.876959 3.829896 42 H 5.341161 6.103944 5.431002 6.189255 6.121119 43 H 4.865644 5.057776 4.692067 5.101675 5.402066 44 H 2.749262 1.092670 2.188541 2.797924 4.217931 45 H 3.320131 1.092485 2.177765 2.755341 4.174288 46 H 6.013112 4.195693 2.770197 2.163822 1.092430 47 H 6.793393 4.708953 3.504999 2.172422 1.092446 48 H 5.791685 4.231767 2.805921 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695070 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451193 2.425879 23 C 6.327807 5.207754 4.270557 1.424519 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225956 5.763774 10.348186 6.787226 27 C 4.889159 7.252025 6.595573 10.632956 7.434046 28 C 6.143294 8.540045 7.947755 11.980623 8.816129 29 C 6.580806 8.971732 8.571429 13.002299 9.588054 30 C 5.859241 8.171126 7.955770 12.780204 9.103543 31 C 4.508862 6.802343 6.592920 11.518921 7.762116 32 H 6.801746 8.011717 7.152686 9.109189 7.290181 33 H 5.681054 7.553623 7.197138 11.359755 8.091220 34 H 2.504833 4.264016 3.254700 7.161368 3.859985 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703997 2.724824 4.581295 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673833 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922444 7.179336 6.343258 9.898872 6.998042 42 H 7.647153 10.039743 9.650668 14.029614 10.662660 43 H 6.495647 8.711752 8.641522 13.654637 9.862273 44 H 3.311215 5.000343 4.909750 9.819295 6.040799 45 H 2.550483 3.872250 3.483727 8.061222 4.417805 46 H 2.769448 4.829594 4.198927 8.572234 5.086387 47 H 2.706155 4.528859 4.410085 9.421719 5.580220 48 H 3.436934 5.724633 5.407054 10.238778 6.523283 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135178 9.084580 7.952264 6.727891 27 C 8.790860 9.711107 9.464998 8.220644 7.118763 28 C 10.172863 11.097159 10.833276 9.571437 8.491095 29 C 10.905122 11.928074 11.792979 10.589134 9.429113 30 C 10.354284 11.473502 11.499155 10.390525 9.145214 31 C 8.991322 10.131045 10.212097 9.151722 7.876546 32 H 8.198334 8.665415 8.301385 7.399620 6.855153 33 H 9.182957 10.160194 10.179503 9.207323 8.121700 34 H 5.220253 6.102970 5.918368 4.760079 3.568237 35 H 6.804282 8.074188 8.403870 7.536914 6.159290 36 H 2.896344 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374186 9.180719 8.801677 7.503180 6.501717 42 H 11.984899 12.998834 12.838195 11.615758 10.476045 43 H 11.063167 12.234113 12.345400 11.285975 10.009284 44 H 7.054445 8.212576 8.499075 7.681175 6.430780 45 H 5.433916 6.517344 6.757889 5.972212 4.769770 46 H 6.425299 7.412882 7.310891 6.169683 4.946525 47 H 6.747968 7.903276 8.084953 7.144532 5.844121 48 H 7.818305 8.921419 8.936404 7.832570 6.554004 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537260 5.464233 6.237349 7.004645 7.062267 33 H 3.051221 3.543196 3.909847 3.882643 3.427748 34 H 3.193136 3.608163 4.994421 5.877578 5.634988 35 H 2.744681 4.028271 4.983601 5.036537 4.080093 36 H 7.272585 8.323486 9.604781 10.001236 9.152332 37 H 8.399238 9.240585 10.604979 11.222101 10.548896 38 H 10.126302 10.747080 12.133837 12.933721 12.432617 39 H 8.167165 8.252756 9.555734 10.668698 10.610685 40 H 5.880062 6.155110 7.511234 8.503397 8.313026 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756735 4.000303 4.935487 4.990935 4.059585 45 H 3.457068 4.466210 5.687606 6.118060 5.427608 46 H 3.345103 3.699096 4.806617 5.519449 5.288578 47 H 4.009625 4.741222 5.672777 6.003962 5.443987 48 H 2.664966 3.189639 3.957034 4.293470 3.912922 31 32 33 34 35 31 C 0.000000 32 H 6.375506 0.000000 33 H 2.973782 4.159594 0.000000 34 H 4.432873 4.956550 4.914097 0.000000 35 H 2.805892 7.122043 4.717892 3.519251 0.000000 36 H 7.787431 8.815784 8.461056 5.303735 5.182122 37 H 9.167821 8.729569 9.401750 5.771830 6.822208 38 H 11.076200 9.495814 11.042611 7.141200 8.947757 39 H 9.444613 7.359460 9.447184 5.013065 8.073644 40 H 7.098995 6.349393 7.460039 2.717335 5.609437 41 H 3.369717 5.122906 4.128358 3.168997 4.516673 42 H 3.389270 7.759996 4.642373 6.931225 6.044503 43 H 2.136034 7.854390 3.939155 6.555806 4.551337 44 H 2.821321 5.163233 2.714174 3.610496 2.564790 45 H 4.109982 4.602624 3.809674 2.499529 3.088342 46 H 4.285964 7.341197 6.183502 2.652678 3.059901 47 H 4.445720 8.559000 6.763252 3.918252 2.516464 48 H 3.106282 7.785707 5.646361 3.738564 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229987 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957509 4.302428 0.000000 40 H 4.794194 4.299041 4.957659 2.474301 0.000000 41 H 8.255260 8.934917 10.239081 7.430304 5.488430 42 H 11.064650 12.305152 14.008914 11.656886 9.532553 43 H 9.639747 11.172555 13.160207 11.560809 9.223199 44 H 5.871941 7.101150 9.046193 8.177895 5.946952 45 H 4.768120 5.600744 7.373700 6.505267 4.387990 46 H 5.851109 6.848708 8.429570 6.410246 4.094319 47 H 5.432430 6.912631 8.817646 7.581213 5.221593 48 H 6.729001 8.089110 9.905003 8.107829 5.730516 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483236 5.988709 4.535309 0.000000 45 H 4.534608 7.173662 6.082566 1.773231 0.000000 46 H 3.530201 6.484323 6.125643 4.746570 4.370151 47 H 4.906259 6.926891 6.029330 4.904032 4.842031 48 H 3.533056 5.199058 4.622405 4.430390 4.739738 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372067 0.0717520 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6660629567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000007 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3501 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2194 1108. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000002156 -0.000000377 2 9 -0.000001096 -0.000000524 0.000000494 3 9 -0.000000194 0.000002752 0.000000422 4 8 0.000000094 0.000000712 0.000000030 5 7 -0.000001224 0.000000394 0.000000621 6 7 -0.000001481 0.000001197 0.000001119 7 7 -0.000002196 0.000001649 0.000001232 8 7 0.000000512 -0.000000747 -0.000000406 9 7 0.000002001 -0.000000101 -0.000001068 10 6 -0.000001764 0.000001289 0.000001057 11 6 -0.000002080 0.000001216 0.000001344 12 6 -0.000000981 -0.000000186 0.000000489 13 6 -0.000000330 0.000000179 0.000000178 14 6 0.000000175 -0.000000613 -0.000000158 15 6 0.000000943 -0.000000328 -0.000000515 16 6 0.000000463 -0.000001135 -0.000000287 17 6 0.000000519 -0.000002183 -0.000000500 18 6 0.000000749 -0.000001336 -0.000000553 19 6 0.000001797 -0.000000330 -0.000000948 20 6 0.000000934 -0.000001069 -0.000000650 21 6 0.000000961 -0.000001651 -0.000000740 22 6 0.000001196 -0.000001389 -0.000000808 23 6 0.000001494 -0.000000567 -0.000000861 24 6 0.000001480 0.000000010 -0.000000828 25 6 0.000001179 -0.000000231 -0.000000683 26 6 -0.000000431 0.000000617 0.000000306 27 6 -0.000000233 0.000001498 0.000000303 28 6 -0.000000428 0.000001936 0.000000460 29 6 -0.000000816 0.000001556 0.000000618 30 6 -0.000001049 0.000000711 0.000000644 31 6 -0.000000884 0.000000275 0.000000494 32 1 -0.000001825 0.000001963 0.000001217 33 1 -0.000002077 0.000000849 0.000001224 34 1 0.000000309 0.000000447 -0.000000153 35 1 -0.000000129 -0.000001013 -0.000000041 36 1 0.000000501 -0.000002734 -0.000000579 37 1 0.000000758 -0.000002310 -0.000000667 38 1 0.000001236 -0.000001855 -0.000000865 39 1 0.000001686 0.000000651 -0.000000819 40 1 0.000001205 0.000000191 -0.000000605 41 1 0.000000083 0.000001815 0.000000172 42 1 -0.000000960 0.000001918 0.000000736 43 1 -0.000001367 0.000000383 0.000000774 44 1 -0.000001329 -0.000000537 0.000000658 45 1 -0.000000871 -0.000000458 0.000000393 46 1 0.000001244 0.000000116 -0.000000660 47 1 0.000001258 -0.000000868 -0.000000775 48 1 0.000000827 -0.000000005 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002752 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000032 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= -5.18D-11 DEPred=-6.72D-12 R= 7.71D+00 Trust test= 7.71D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00236 0.00320 0.00389 0.00715 Eigenvalues --- 0.00865 0.00959 0.01202 0.01268 0.01633 Eigenvalues --- 0.01643 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02213 0.02215 0.02231 Eigenvalues --- 0.02238 0.02252 0.02257 0.02269 0.02347 Eigenvalues --- 0.02361 0.02448 0.03333 0.03613 0.04229 Eigenvalues --- 0.04433 0.04657 0.05031 0.05036 0.05313 Eigenvalues --- 0.05553 0.05648 0.05937 0.06605 0.06767 Eigenvalues --- 0.07570 0.08391 0.08794 0.09573 0.12779 Eigenvalues --- 0.15352 0.15624 0.15847 0.15954 0.15997 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16015 Eigenvalues --- 0.16023 0.16049 0.16174 0.16504 0.16841 Eigenvalues --- 0.19171 0.19467 0.20590 0.22023 0.22167 Eigenvalues --- 0.22768 0.22980 0.23150 0.23438 0.24222 Eigenvalues --- 0.24507 0.24736 0.24857 0.24951 0.25009 Eigenvalues --- 0.25144 0.25294 0.26003 0.26094 0.26396 Eigenvalues --- 0.28012 0.29577 0.29902 0.29969 0.31436 Eigenvalues --- 0.33677 0.33979 0.34336 0.34497 0.34551 Eigenvalues --- 0.34625 0.34896 0.35029 0.35343 0.35396 Eigenvalues --- 0.35425 0.35484 0.35507 0.35533 0.35574 Eigenvalues --- 0.35723 0.36032 0.36604 0.37316 0.38379 Eigenvalues --- 0.38660 0.39637 0.41576 0.42139 0.42326 Eigenvalues --- 0.43065 0.43579 0.45204 0.45392 0.46597 Eigenvalues --- 0.46663 0.46887 0.47064 0.47417 0.47622 Eigenvalues --- 0.47898 0.49354 0.49718 0.50322 0.51116 Eigenvalues --- 0.52014 0.53397 0.53587 0.54879 0.58290 Eigenvalues --- 0.63482 0.66614 1.22559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.01906890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53443293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 -0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 0.00000 0.00000 0.00000 0.00000 2.87262 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 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 0.00000 0.00000 0.00000 0.00000 2.65085 R40 2.61730 0.00000 0.00000 0.00000 0.00000 2.61730 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 -0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R45 2.62060 -0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R48 2.62830 0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R50 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 -0.00000 0.00000 -0.00000 -0.00000 1.55916 A2 1.86071 -0.00000 0.00000 -0.00000 -0.00000 1.86071 A3 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 -0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 -0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 0.00000 0.00000 0.00000 0.00000 2.02345 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 -0.00000 0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A23 1.86378 -0.00000 0.00000 -0.00000 -0.00000 1.86378 A24 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A25 1.91192 0.00000 0.00000 0.00000 0.00000 1.91193 A26 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A27 1.93635 0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A30 1.92274 0.00000 0.00000 -0.00000 -0.00000 1.92274 A31 1.90457 -0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88547 0.00000 0.00000 0.00000 0.00000 1.88547 A33 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A35 1.93147 -0.00000 0.00000 -0.00000 -0.00000 1.93147 A36 1.89480 -0.00000 0.00000 0.00000 0.00000 1.89480 A37 1.88987 -0.00000 0.00000 0.00000 0.00000 1.88987 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98624 0.00000 0.00000 0.00000 0.00000 1.98624 A40 2.13338 -0.00000 0.00000 -0.00000 -0.00000 2.13338 A41 2.16354 -0.00000 0.00000 0.00000 0.00000 2.16354 A42 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A43 2.10352 -0.00000 0.00000 -0.00000 -0.00000 2.10352 A44 2.24701 0.00000 0.00000 0.00000 0.00000 2.24701 A45 1.99112 0.00000 0.00000 -0.00000 -0.00000 1.99112 A46 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A47 2.20320 -0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.11577 0.00000 0.00000 0.00000 0.00000 2.11577 A49 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A50 2.07002 0.00000 0.00000 -0.00000 -0.00000 2.07002 A51 2.11171 0.00000 0.00000 0.00000 0.00000 2.11171 A52 2.09571 -0.00000 0.00000 0.00000 0.00000 2.09571 A53 2.07572 -0.00000 0.00000 -0.00000 -0.00000 2.07572 A54 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 A57 2.09648 0.00000 0.00000 0.00000 0.00000 2.09648 A58 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A59 2.08721 -0.00000 0.00000 -0.00000 -0.00000 2.08721 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A62 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A63 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A64 2.07968 -0.00000 0.00000 0.00000 0.00000 2.07968 A65 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A66 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A67 2.13636 0.00000 0.00000 0.00000 0.00000 2.13636 A68 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 A69 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A70 2.08809 -0.00000 0.00000 -0.00000 -0.00000 2.08809 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A73 2.07489 -0.00000 0.00000 -0.00000 -0.00000 2.07489 A74 2.13723 0.00000 0.00000 0.00000 0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A77 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A78 2.08095 0.00000 0.00000 0.00000 0.00000 2.08095 A79 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A82 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 A83 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A84 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 A85 3.14309 0.00000 0.00000 -0.00000 -0.00000 3.14309 D1 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D2 3.13389 0.00000 0.00000 -0.00000 -0.00000 3.13389 D3 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D4 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D5 1.19466 -0.00000 0.00000 -0.00000 -0.00000 1.19466 D6 -0.91582 0.00000 0.00000 -0.00000 -0.00000 -0.91583 D7 -3.01720 0.00000 0.00000 -0.00000 -0.00000 -3.01720 D8 0.00961 -0.00000 0.00000 -0.00001 -0.00001 0.00961 D9 3.07074 -0.00000 0.00000 -0.00000 -0.00000 3.07074 D10 -0.01193 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 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.276313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936795 8.034999 6.704503 2 9 0 -2.023459 10.801044 2.880057 3 9 0 2.345276 9.520310 -0.076655 4 8 0 1.115325 8.395895 4.412800 5 7 0 1.136695 11.175579 5.043785 6 7 0 2.199112 10.906166 5.847128 7 7 0 2.701071 12.568802 4.375636 8 7 0 -0.473039 7.343655 6.499075 9 7 0 3.681926 4.163811 12.059841 10 6 0 3.099426 11.771722 5.401967 11 6 0 1.460947 12.157449 4.175136 12 6 0 -0.068518 10.382251 5.129823 13 6 0 -0.037855 9.165709 4.169814 14 6 0 -1.324466 8.302667 4.377515 15 6 0 -1.316245 7.079949 3.460128 16 6 0 -1.447698 7.873811 5.809630 17 6 0 -2.167959 7.342350 8.069754 18 6 0 -0.856841 7.038217 7.787744 19 6 0 2.910424 4.656294 11.332880 20 6 0 0.107947 6.432740 8.707138 21 6 0 -0.194376 6.255877 10.066595 22 6 0 0.717599 5.674670 10.929421 23 6 0 1.968196 5.255160 10.448107 24 6 0 2.283188 5.431117 9.092534 25 6 0 1.361711 6.012778 8.237651 26 6 0 0.054770 9.653789 2.733159 27 6 0 1.168058 9.345049 1.949947 28 6 0 1.260238 9.832916 0.655113 29 6 0 0.277548 10.631124 0.088811 30 6 0 -0.837529 10.946282 0.858031 31 6 0 -0.927434 10.457420 2.151196 32 1 0 4.083867 11.831615 5.845189 33 1 0 0.766741 12.536246 3.436372 34 1 0 0.999884 7.991244 5.290271 35 1 0 -2.190031 8.926856 4.135198 36 1 0 -2.716634 7.183982 8.986947 37 1 0 -1.151451 6.586359 10.458642 38 1 0 0.474964 5.544662 11.978724 39 1 0 3.249357 5.108240 8.719404 40 1 0 1.603844 6.143078 7.188535 41 1 0 1.959711 8.732685 2.362552 42 1 0 0.387095 10.994923 -0.926181 43 1 0 -1.636703 11.567317 0.469617 44 1 0 -0.929748 11.019784 4.915901 45 1 0 -0.142102 10.036041 6.163383 46 1 0 -0.427862 6.472968 3.649210 47 1 0 -2.201595 6.462192 3.627373 48 1 0 -1.305945 7.385215 2.410557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807450 0.000000 3 F 8.722989 5.428469 0.000000 4 O 4.669243 4.240991 4.788767 0.000000 5 N 5.405049 3.848191 5.515387 2.850481 0.000000 6 N 5.946111 5.161847 6.085487 3.087613 1.358923 7 N 7.600298 5.261456 5.407660 4.464205 2.198810 8 N 2.567149 5.239717 7.478031 2.825359 4.403721 9 N 9.352710 12.683560 13.333163 9.109073 10.240514 10 C 7.217733 5.791909 5.971005 4.038727 2.082305 11 C 6.537005 3.957038 5.080774 3.784868 1.350466 12 C 4.026938 3.009755 5.803167 2.420995 1.445445 13 C 4.013353 2.877571 4.882372 1.407651 2.486558 14 C 2.843611 2.995473 5.898245 2.441826 3.841205 15 C 3.750236 3.831863 5.645435 2.924351 5.029818 16 C 1.744761 4.181218 7.193466 2.965264 4.262309 17 C 1.713120 6.238301 9.564349 5.026254 5.896683 18 C 2.548174 6.293270 8.846644 4.137992 5.349884 19 C 8.187031 11.556442 12.415938 8.068116 9.230379 20 C 3.980984 7.588138 9.575685 4.828057 6.080543 21 C 4.689328 8.697724 10.954080 6.185499 7.155686 22 C 6.064295 9.929016 11.771661 7.073162 8.066992 23 C 6.767644 10.196348 11.362408 6.856861 8.059122 24 C 6.303262 9.272443 10.039889 5.661601 7.120791 25 C 4.991700 7.942964 9.077327 4.513251 6.075025 26 C 5.228912 2.378405 3.627573 2.351227 2.970758 27 C 6.416530 3.629161 2.350250 2.639946 3.594949 28 C 7.579098 4.082930 1.345553 4.025698 4.591128 29 C 7.799952 3.621404 2.353037 4.939129 5.058294 30 C 6.860301 2.348642 3.610717 4.791085 4.633646 31 C 5.535184 1.360363 4.068430 3.679348 3.625390 32 H 8.027602 6.866841 6.590376 4.761108 3.123852 33 H 6.682671 3.332511 4.891727 4.268188 2.138237 34 H 4.183230 4.779614 5.740384 0.973152 3.196789 35 H 2.820354 2.261792 6.217789 3.359221 4.116964 36 H 2.445863 7.131460 10.640970 6.088963 6.806579 37 H 4.402223 8.715441 11.481622 6.705588 7.457696 38 H 6.757165 10.800806 12.831056 8.110660 8.957594 39 H 7.134019 9.711260 9.882023 5.823196 7.401765 40 H 4.942778 7.308690 8.046018 3.608122 5.490378 41 H 6.581419 4.517916 2.592054 2.242750 3.719422 42 H 8.833841 4.509525 2.594349 5.982473 6.019555 43 H 7.282947 2.558706 4.510522 5.760231 5.363601 44 H 4.016998 2.321360 6.156283 3.364555 2.076250 45 H 3.479553 3.860695 6.737292 2.708458 2.046307 46 H 4.250824 4.676512 5.555057 2.581113 5.148518 47 H 3.533125 4.406342 6.614072 3.918936 5.946968 48 H 4.638951 3.521809 4.906758 3.300454 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500768 6.471949 0.000000 9 N 9.287405 11.430352 7.635263 0.000000 10 C 1.325866 1.359183 5.794302 10.126544 0.000000 11 C 2.214983 1.321862 5.684506 11.445504 2.082910 12 C 2.435397 3.608382 3.357314 10.037927 3.469951 13 C 3.293417 4.373228 2.989100 10.055261 4.260521 14 C 4.620993 5.865566 2.479042 10.060428 5.714426 15 C 5.717993 6.863271 3.164765 10.365357 6.729162 16 C 4.742975 6.427407 1.306278 8.896194 6.003019 17 C 6.059057 8.041751 2.310798 7.761769 7.381177 18 C 5.297724 7.408683 1.378863 6.863922 6.614382 19 C 8.346277 10.538256 6.483471 1.168857 9.265029 20 C 5.706503 7.945908 2.458221 5.400183 6.955417 21 C 6.719961 8.979067 3.740068 4.834820 7.939296 22 C 7.442658 9.716755 4.881710 3.513940 8.567374 23 C 7.290830 9.534221 5.090804 2.593376 8.319182 24 C 6.365210 8.565646 4.240356 3.516737 7.381721 25 C 5.510090 7.725962 2.856604 4.838513 6.650277 26 C 3.982895 4.265905 4.449430 11.414163 4.569257 27 C 4.322982 4.315864 5.233865 11.635064 4.640622 28 C 5.384270 4.837703 6.584267 12.964226 5.447404 29 C 6.076699 5.291969 7.243088 14.025743 6.123201 30 C 5.840709 5.246695 6.703220 13.853084 6.068635 31 C 4.861746 4.751012 5.367128 12.610985 5.339523 32 H 2.099704 2.148291 6.429210 9.878191 1.081275 33 H 3.243546 2.150561 6.154690 12.367707 3.144755 34 H 3.200782 4.968362 2.012482 8.226158 4.325802 35 H 5.110084 6.102824 3.323027 10.952919 6.138105 36 H 6.919370 8.922556 3.353912 7.713993 8.229581 37 H 7.152138 9.361331 4.088020 5.638626 8.398090 38 H 8.325557 10.587778 5.844796 3.492554 9.429624 39 H 6.555070 8.650371 4.876799 3.498225 7.445123 40 H 4.984047 7.099735 2.496033 5.653808 6.091816 41 H 4.113831 4.395216 4.995848 10.857165 4.446655 42 H 7.012061 5.995069 8.319016 15.038509 6.928609 43 H 6.638390 5.922520 7.453040 14.745609 6.841110 44 H 3.266475 3.984243 4.028517 10.922809 4.127459 45 H 2.517622 4.206489 2.733340 9.158301 3.754977 46 H 5.602240 6.890364 2.980247 9.641643 6.602327 47 H 6.636448 7.866811 3.465770 10.535886 7.709807 48 H 6.040905 6.840123 4.172702 11.329826 6.899078 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831384 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519057 1.500018 2.483476 17 C 7.177896 4.721425 4.803281 3.907214 4.694989 18 C 6.680540 4.343796 4.276257 3.667038 4.352132 19 C 10.469078 8.952016 8.963073 8.922299 9.258458 20 C 7.425762 5.331694 5.298838 4.928901 5.475246 21 C 8.501643 6.435412 6.577510 6.150779 6.751525 22 C 9.391452 7.510968 7.645283 7.348733 7.867762 23 C 9.340720 7.662859 7.663785 7.548576 7.934057 24 C 8.372600 6.763677 6.600575 6.594874 6.884662 25 C 7.366875 5.549454 5.333578 5.230658 5.579877 26 C 3.213245 2.507959 1.520126 2.536086 3.005465 27 C 3.598172 3.566023 2.532628 3.632124 3.685524 28 C 4.223067 4.700041 3.805699 4.783162 4.699490 29 C 4.519751 5.059002 4.347587 5.136258 5.149447 30 C 4.213443 4.376953 3.844194 4.428610 4.684935 31 C 3.562414 3.100903 2.556303 3.123634 3.643046 32 H 3.126492 4.455861 5.186764 6.622507 7.578129 33 H 1.082212 2.864459 3.542009 4.814778 5.840425 34 H 4.337437 2.623764 1.926576 2.516488 3.089391 35 H 4.875240 2.758310 2.165666 1.094319 2.151810 36 H 8.083383 5.667350 5.857291 4.943324 5.702424 37 H 8.794551 6.631580 6.887851 6.321056 7.017833 38 H 10.276045 8.402684 8.622879 8.283895 8.839232 39 H 8.575554 7.190868 6.925864 7.069386 7.238256 40 H 6.728569 5.000567 4.576478 4.597896 4.827594 41 H 3.906819 3.806911 2.728366 3.876959 3.829895 42 H 5.341167 6.103944 5.431002 6.189255 6.121119 43 H 4.865652 5.057777 4.692067 5.101676 5.402066 44 H 2.749262 1.092670 2.188541 2.797925 4.217932 45 H 3.320131 1.092485 2.177765 2.755339 4.174287 46 H 6.013113 4.195693 2.770197 2.163822 1.092430 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791688 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769384 2.451193 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225956 5.763773 10.348184 6.787224 27 C 4.889159 7.252024 6.595572 10.632953 7.434044 28 C 6.143294 8.540045 7.947754 11.980619 8.816127 29 C 6.580807 8.971733 8.571429 13.002296 9.588053 30 C 5.859242 8.171128 7.955770 12.780202 9.103542 31 C 4.508863 6.802345 6.592921 11.518920 7.762115 32 H 6.801741 8.011711 7.152676 9.109168 7.290167 33 H 5.681055 7.553625 7.197137 11.359747 8.091216 34 H 2.504832 4.264015 3.254698 7.161367 3.859983 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703996 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644214 2.671662 3.409789 39 H 6.178794 5.895813 4.631810 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922443 7.179335 6.343256 9.898868 6.998039 42 H 7.647153 10.039743 9.650668 14.029611 10.662658 43 H 6.495648 8.711754 8.641522 13.654635 9.862273 44 H 3.311218 5.000347 4.909752 9.819294 6.040799 45 H 2.550482 3.872250 3.483726 8.061221 4.417803 46 H 2.769448 4.829594 4.198928 8.572236 5.086389 47 H 2.706155 4.528859 4.410086 9.421722 5.580221 48 H 3.436934 5.724632 5.407054 10.238780 6.523284 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086233 9.135177 9.084578 7.952261 6.727889 27 C 8.790858 9.711105 9.464995 8.220640 7.118760 28 C 10.172862 11.097157 10.833273 9.571434 8.491092 29 C 10.905122 11.928073 11.792977 10.589131 9.429110 30 C 10.354285 11.473501 11.499154 10.390523 9.145213 31 C 8.991322 10.131045 10.212096 9.151720 7.876545 32 H 8.198321 8.665400 8.301366 7.399599 6.855134 33 H 9.182954 10.160189 10.179496 9.207315 8.121693 34 H 5.220252 6.102968 5.918366 4.760076 3.568234 35 H 6.804281 8.074188 8.403870 7.536914 6.159289 36 H 2.896344 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374183 9.180716 8.801673 7.503175 6.501713 42 H 11.984899 12.998832 12.838193 11.615755 10.476042 43 H 11.063168 12.234113 12.345399 11.285973 10.009282 44 H 7.054447 8.212577 8.499074 7.681173 6.430778 45 H 5.433915 6.517343 6.757887 5.972209 4.769767 46 H 6.425300 7.412884 7.310893 6.169686 4.946528 47 H 6.747969 7.903278 8.084955 7.144535 5.844124 48 H 7.818306 8.921420 8.936405 7.832572 6.554005 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537262 5.464234 6.237352 7.004650 7.062273 33 H 3.051224 3.543198 3.909851 3.882649 3.427756 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744682 4.028271 4.983603 5.036539 4.080094 36 H 7.272585 8.323486 9.604781 10.001237 9.152334 37 H 8.399238 9.240584 10.604979 11.222102 10.548897 38 H 10.126301 10.747078 12.133835 12.933720 12.432617 39 H 8.167162 8.252751 9.555729 10.668694 10.610682 40 H 5.880059 6.155106 7.511230 8.503393 8.313023 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756734 4.000302 4.935485 4.990934 4.059584 45 H 3.457068 4.466210 5.687606 6.118060 5.427608 46 H 3.345102 3.699095 4.806616 5.519448 5.288578 47 H 4.009625 4.741222 5.672777 6.003963 5.443988 48 H 2.664966 3.189640 3.957035 4.293470 3.912921 31 32 33 34 35 31 C 0.000000 32 H 6.375510 0.000000 33 H 2.973789 4.159594 0.000000 34 H 4.432873 4.956544 4.914096 0.000000 35 H 2.805894 7.122042 4.717897 3.519251 0.000000 36 H 7.787433 8.815778 8.461059 5.303734 5.182122 37 H 9.167822 8.729560 9.401750 5.771829 6.822208 38 H 11.076200 9.495799 11.042607 7.141198 8.947757 39 H 9.444610 7.359436 9.447174 5.013063 8.073644 40 H 7.098992 6.349373 7.460031 2.717332 5.609436 41 H 3.369717 5.122906 4.128359 3.168996 4.516673 42 H 3.389270 7.760002 4.642379 6.931224 6.044505 43 H 2.136034 7.854397 3.939163 6.555806 4.551339 44 H 2.821321 5.163233 2.714174 3.610496 2.564792 45 H 4.109982 4.602624 3.809674 2.499530 3.088339 46 H 4.285963 7.341193 6.183504 2.652679 3.059901 47 H 4.445721 8.558997 6.763256 3.918252 2.516464 48 H 3.106281 7.785707 5.646365 3.738565 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229987 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957509 4.302429 0.000000 40 H 4.794194 4.299041 4.957659 2.474301 0.000000 41 H 8.255258 8.934916 10.239078 7.430300 5.488425 42 H 11.064652 12.305152 14.008913 11.656882 9.532549 43 H 9.639750 11.172557 13.160207 11.560806 9.223197 44 H 5.871945 7.101154 9.046195 8.177891 5.946950 45 H 4.768119 5.600744 7.373699 6.505264 4.387986 46 H 5.851108 6.848709 8.429571 6.410249 4.094323 47 H 5.432429 6.912630 8.817647 7.581217 5.221597 48 H 6.729000 8.089110 9.905003 8.107832 5.730519 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483234 5.988708 4.535308 0.000000 45 H 4.534608 7.173662 6.082566 1.773231 0.000000 46 H 3.530200 6.484322 6.125643 4.746571 4.370151 47 H 4.906259 6.926891 6.029330 4.904033 4.842030 48 H 3.533056 5.199058 4.622405 4.430391 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372066 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6661546501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000003 -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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1274 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3271 2981. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000002084 -0.000000474 2 9 -0.000001129 -0.000000547 0.000000558 3 9 -0.000000211 0.000002756 0.000000430 4 8 0.000000087 0.000000710 0.000000154 5 7 -0.000001198 0.000000570 0.000001228 6 7 -0.000001559 0.000000951 0.000000290 7 7 -0.000001867 0.000001968 0.000001237 8 7 0.000000177 -0.000000629 -0.000000347 9 7 0.000002020 -0.000000115 -0.000001051 10 6 -0.000001888 0.000001347 0.000001505 11 6 -0.000002296 0.000000572 0.000001115 12 6 -0.000000956 0.000000014 0.000000621 13 6 -0.000000242 0.000000196 0.000000136 14 6 0.000000120 -0.000000584 -0.000000105 15 6 0.000000947 -0.000000344 -0.000000530 16 6 0.000000794 -0.000001282 -0.000000183 17 6 0.000000575 -0.000002214 -0.000000365 18 6 0.000001013 -0.000001380 -0.000000841 19 6 0.000001611 -0.000000204 -0.000001121 20 6 0.000000951 -0.000001092 -0.000000661 21 6 0.000000994 -0.000001664 -0.000000747 22 6 0.000001300 -0.000001435 -0.000000825 23 6 0.000001562 -0.000000612 -0.000000830 24 6 0.000001420 0.000000027 -0.000000765 25 6 0.000001183 -0.000000239 -0.000000652 26 6 -0.000000392 0.000000622 0.000000343 27 6 -0.000000269 0.000001515 0.000000314 28 6 -0.000000416 0.000001926 0.000000465 29 6 -0.000000780 0.000001540 0.000000600 30 6 -0.000001063 0.000000736 0.000000604 31 6 -0.000000785 0.000000228 0.000000526 32 1 -0.000001807 0.000002019 0.000001202 33 1 -0.000002099 0.000000894 0.000001143 34 1 0.000000346 0.000000469 -0.000000236 35 1 -0.000000140 -0.000001018 -0.000000050 36 1 0.000000438 -0.000002740 -0.000000502 37 1 0.000000732 -0.000002298 -0.000000654 38 1 0.000001225 -0.000001842 -0.000000888 39 1 0.000001646 0.000000665 -0.000000812 40 1 0.000001197 0.000000174 -0.000000531 41 1 0.000000056 0.000001842 0.000000142 42 1 -0.000000965 0.000001923 0.000000729 43 1 -0.000001385 0.000000395 0.000000769 44 1 -0.000001338 -0.000000566 0.000000659 45 1 -0.000000891 -0.000000432 0.000000293 46 1 0.000001211 0.000000139 -0.000000671 47 1 0.000001273 -0.000000858 -0.000000784 48 1 0.000000824 -0.000000019 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002756 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000063 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= 6.14D-11 DEPred=-2.28D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00240 0.00321 0.00389 0.00710 Eigenvalues --- 0.00866 0.00959 0.01203 0.01267 0.01633 Eigenvalues --- 0.01645 0.01805 0.01883 0.02040 0.02047 Eigenvalues --- 0.02123 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02213 0.02215 0.02231 Eigenvalues --- 0.02237 0.02252 0.02257 0.02269 0.02346 Eigenvalues --- 0.02362 0.02448 0.03335 0.03635 0.04224 Eigenvalues --- 0.04424 0.04650 0.05031 0.05033 0.05313 Eigenvalues --- 0.05550 0.05648 0.05938 0.06605 0.06768 Eigenvalues --- 0.07577 0.08391 0.08790 0.09571 0.12780 Eigenvalues --- 0.15333 0.15649 0.15849 0.15963 0.15995 Eigenvalues --- 0.15997 0.16003 0.16007 0.16008 0.16017 Eigenvalues --- 0.16025 0.16052 0.16174 0.16497 0.16827 Eigenvalues --- 0.19167 0.19468 0.20581 0.22019 0.22162 Eigenvalues --- 0.22766 0.22975 0.23142 0.23427 0.24218 Eigenvalues --- 0.24507 0.24756 0.24854 0.24936 0.25008 Eigenvalues --- 0.25148 0.25291 0.25979 0.26094 0.26402 Eigenvalues --- 0.28013 0.29576 0.29903 0.30006 0.31434 Eigenvalues --- 0.33717 0.33960 0.34349 0.34495 0.34545 Eigenvalues --- 0.34622 0.34895 0.35025 0.35347 0.35397 Eigenvalues --- 0.35425 0.35484 0.35513 0.35530 0.35570 Eigenvalues --- 0.35726 0.36039 0.36607 0.37328 0.38397 Eigenvalues --- 0.38662 0.39718 0.41560 0.42115 0.42314 Eigenvalues --- 0.43117 0.43558 0.45200 0.45388 0.46587 Eigenvalues --- 0.46664 0.46908 0.47074 0.47480 0.47588 Eigenvalues --- 0.47899 0.49348 0.49726 0.50289 0.50786 Eigenvalues --- 0.52015 0.53401 0.53570 0.54927 0.58372 Eigenvalues --- 0.63869 0.66629 1.22552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.66079026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.52532538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61730 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 -0.00000 0.00000 -0.00000 -0.00000 2.62060 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R51 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A1 1.55916 -0.00000 0.00000 -0.00000 -0.00000 1.55916 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A4 2.10351 0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 -0.00000 0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 0.00000 0.00000 0.00000 0.00000 1.77519 A7 1.77930 -0.00000 0.00000 -0.00000 -0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 1.95779 -0.00000 0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 0.00000 0.00000 0.00000 0.00000 1.86127 A18 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.106595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936797 8.034992 6.704501 2 9 0 -2.023460 10.801044 2.880058 3 9 0 2.345274 9.520311 -0.076656 4 8 0 1.115324 8.395895 4.412798 5 7 0 1.136698 11.175576 5.043786 6 7 0 2.199112 10.906160 5.847131 7 7 0 2.701079 12.568795 4.375642 8 7 0 -0.473039 7.343656 6.499075 9 7 0 3.681929 4.163821 12.059843 10 6 0 3.099429 11.771715 5.401975 11 6 0 1.460955 12.157443 4.175137 12 6 0 -0.068517 10.382251 5.129822 13 6 0 -0.037856 9.165709 4.169814 14 6 0 -1.324467 8.302668 4.377515 15 6 0 -1.316249 7.079952 3.460126 16 6 0 -1.447698 7.873810 5.809629 17 6 0 -2.167960 7.342343 8.069752 18 6 0 -0.856841 7.038215 7.787742 19 6 0 2.910426 4.656302 11.332881 20 6 0 0.107948 6.432741 8.707137 21 6 0 -0.194377 6.255875 10.066593 22 6 0 0.717598 5.674670 10.929421 23 6 0 1.968198 5.255165 10.448108 24 6 0 2.283191 5.431124 9.092535 25 6 0 1.361714 6.012783 8.237651 26 6 0 0.054769 9.653789 2.733158 27 6 0 1.168057 9.345049 1.949946 28 6 0 1.260236 9.832917 0.655112 29 6 0 0.277546 10.631125 0.088811 30 6 0 -0.837530 10.946283 0.858031 31 6 0 -0.927435 10.457421 2.151197 32 1 0 4.083868 11.831606 5.845199 33 1 0 0.766752 12.536241 3.436370 34 1 0 0.999884 7.991245 5.290270 35 1 0 -2.190032 8.926858 4.135199 36 1 0 -2.716636 7.183973 8.986944 37 1 0 -1.151454 6.586354 10.458639 38 1 0 0.474963 5.544661 11.978723 39 1 0 3.249362 5.108250 8.719406 40 1 0 1.603847 6.143084 7.188536 41 1 0 1.959710 8.732684 2.362551 42 1 0 0.387093 10.994924 -0.926182 43 1 0 -1.636705 11.567318 0.469618 44 1 0 -0.929746 11.019786 4.915898 45 1 0 -0.142105 10.036041 6.163382 46 1 0 -0.427866 6.472969 3.649206 47 1 0 -2.201599 6.462194 3.627372 48 1 0 -1.305950 7.385218 2.410556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807452 0.000000 3 F 8.722989 5.428469 0.000000 4 O 4.669244 4.240991 4.788767 0.000000 5 N 5.405053 3.848193 5.515387 2.850479 0.000000 6 N 5.946112 5.161849 6.085490 3.087611 1.358923 7 N 7.600303 5.261462 5.407662 4.464202 2.198810 8 N 2.567149 5.239715 7.478031 2.825358 4.403717 9 N 9.352710 12.683558 13.333163 9.109072 10.240506 10 C 7.217735 5.791913 5.971010 4.038726 2.082305 11 C 6.537011 3.957044 5.080771 3.784864 1.350466 12 C 4.026943 3.009755 5.803166 2.420995 1.445444 13 C 4.013355 2.877570 4.882372 1.407651 2.486558 14 C 2.843611 2.995472 5.898245 2.441827 3.841205 15 C 3.750233 3.831860 5.645435 2.924353 5.029818 16 C 1.744761 4.181218 7.193466 2.965264 4.262309 17 C 1.713120 6.238302 9.564350 5.026254 5.896686 18 C 2.548174 6.293270 8.846644 4.137992 5.349883 19 C 8.187030 11.556440 12.415938 8.068115 9.230371 20 C 3.980984 7.588137 9.575685 4.828056 6.080539 21 C 4.689327 8.697723 10.954080 6.185499 7.155683 22 C 6.064295 9.929015 11.771661 7.073161 8.066988 23 C 6.767644 10.196346 11.362408 6.856860 8.059115 24 C 6.303262 9.272441 10.039889 5.661600 7.120782 25 C 4.991701 7.942962 9.077326 4.513250 6.075017 26 C 5.228914 2.378405 3.627573 2.351227 2.970759 27 C 6.416531 3.629161 2.350250 2.639946 3.594949 28 C 7.579099 4.082930 1.345553 4.025698 4.591128 29 C 7.799954 3.621404 2.353037 4.939129 5.058295 30 C 6.860303 2.348642 3.610717 4.791085 4.633649 31 C 5.535186 1.360363 4.068430 3.679347 3.625392 32 H 8.027603 6.866846 6.590384 4.761107 3.123852 33 H 6.682679 3.332518 4.891719 4.268183 2.138237 34 H 4.183231 4.779613 5.740384 0.973152 3.196785 35 H 2.820354 2.261791 6.217790 3.359221 4.116964 36 H 2.445864 7.131462 10.640971 6.088964 6.806582 37 H 4.402222 8.715440 11.481623 6.705588 7.457696 38 H 6.757164 10.800804 12.831057 8.110660 8.957591 39 H 7.134019 9.711258 9.882023 5.823194 7.401755 40 H 4.942778 7.308688 8.046017 3.608120 5.490369 41 H 6.581420 4.517916 2.592054 2.242751 3.719421 42 H 8.833842 4.509525 2.594350 5.982473 6.019557 43 H 7.282948 2.558706 4.510522 5.760231 5.363604 44 H 4.017008 2.321358 6.156280 3.364554 2.076250 45 H 3.479556 3.860692 6.737292 2.708459 2.046306 46 H 4.250822 4.676510 5.555055 2.581114 5.148517 47 H 3.533120 4.406339 6.614072 3.918937 5.946967 48 H 4.638948 3.521806 4.906759 3.300456 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500761 6.471944 0.000000 9 N 9.287393 11.430337 7.635263 0.000000 10 C 1.325866 1.359183 5.794295 10.126527 0.000000 11 C 2.214983 1.321862 5.684502 11.445493 2.082910 12 C 2.435397 3.608382 3.357313 10.037924 3.469951 13 C 3.293416 4.373228 2.989100 10.055260 4.260522 14 C 4.620991 5.865566 2.479042 10.060428 5.714426 15 C 5.717992 6.863272 3.164767 10.365362 6.729163 16 C 4.742972 6.427407 1.306277 8.896194 6.003017 17 C 6.059056 8.041753 2.310798 7.761768 7.381176 18 C 5.297718 7.408680 1.378863 6.863921 6.614377 19 C 8.346265 10.538242 6.483470 1.168857 9.265013 20 C 5.706495 7.945901 2.458221 5.400183 6.955408 21 C 6.719955 8.979061 3.740068 4.834819 7.939289 22 C 7.442650 9.716747 4.881710 3.513940 8.567364 23 C 7.290820 9.534209 5.090805 2.593375 8.319168 24 C 6.365198 8.565633 4.240356 3.516737 7.381705 25 C 5.510078 7.725950 2.856604 4.838513 6.650264 26 C 3.982897 4.265908 4.449429 11.414162 4.569261 27 C 4.322984 4.315865 5.233865 11.635063 4.640626 28 C 5.384274 4.837706 6.584266 12.964225 5.447410 29 C 6.076702 5.291975 7.243087 14.025743 6.123208 30 C 5.840713 5.246703 6.703220 13.853083 6.068642 31 C 4.861748 4.751018 5.367127 12.610983 5.339528 32 H 2.099704 2.148291 6.429202 9.878171 1.081275 33 H 3.243546 2.150561 6.154688 12.367698 3.144755 34 H 3.200777 4.968357 2.012481 8.226156 4.325797 35 H 5.110082 6.102826 3.323026 10.952919 6.138105 36 H 6.919370 8.922558 3.353912 7.713991 8.229580 37 H 7.152135 9.361328 4.088020 5.638626 8.398085 38 H 8.325550 10.587771 5.844796 3.492554 9.429615 39 H 6.555055 8.650354 4.876800 3.498225 7.445105 40 H 4.984034 7.099722 2.496034 5.653807 6.091801 41 H 4.113832 4.395214 4.995848 10.857165 4.446658 42 H 7.012065 5.995076 8.319015 15.038509 6.928617 43 H 6.638394 5.922529 7.453039 14.745608 6.841118 44 H 3.266475 3.984243 4.028518 10.922808 4.127459 45 H 2.517622 4.206489 2.733339 9.158300 3.754976 46 H 5.602238 6.890363 2.980250 9.641649 6.602327 47 H 6.636446 7.866812 3.465772 10.535890 7.709807 48 H 6.040906 6.840125 4.172704 11.329831 6.899080 11 12 13 14 15 11 C 0.000000 12 C 2.530220 0.000000 13 C 3.346182 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942202 2.519058 1.500018 2.483476 17 C 7.177899 4.721429 4.803282 3.907213 4.694988 18 C 6.680538 4.343797 4.276257 3.667038 4.352133 19 C 10.469068 8.952013 8.963072 8.922299 9.258462 20 C 7.425758 5.331694 5.298838 4.928901 5.475248 21 C 8.501640 6.435412 6.577510 6.150779 6.751526 22 C 9.391447 7.510968 7.645283 7.348733 7.867764 23 C 9.340712 7.662857 7.663784 7.548577 7.934061 24 C 8.372589 6.763675 6.600574 6.594875 6.884666 25 C 7.366866 5.549452 5.333577 5.230659 5.579881 26 C 3.213245 2.507958 1.520125 2.536086 3.005464 27 C 3.598169 3.566022 2.532628 3.632124 3.685524 28 C 4.223066 4.700041 3.805699 4.783162 4.699490 29 C 4.519753 5.059001 4.347587 5.136258 5.149445 30 C 4.213447 4.376952 3.844194 4.428609 4.684933 31 C 3.562417 3.100903 2.556303 3.123634 3.643044 32 H 3.126492 4.455861 5.186765 6.622506 7.578130 33 H 1.082212 2.864459 3.542008 4.814779 5.840424 34 H 4.337432 2.623764 1.926576 2.516489 3.089394 35 H 4.875242 2.758309 2.165666 1.094319 2.151810 36 H 8.083388 5.667355 5.857293 4.943324 5.702422 37 H 8.794551 6.631583 6.887852 6.321055 7.017833 38 H 10.276041 8.402684 8.622879 8.283895 8.839233 39 H 8.575541 7.190864 6.925862 7.069387 7.238262 40 H 6.728559 5.000564 4.576476 4.597898 4.827600 41 H 3.906814 3.806910 2.728366 3.876959 3.829896 42 H 5.341169 6.103943 5.431002 6.189255 6.121118 43 H 4.865657 5.057776 4.692067 5.101675 5.402063 44 H 2.749262 1.092670 2.188541 2.797927 4.217932 45 H 3.320130 1.092485 2.177765 2.755338 4.174287 46 H 6.013110 4.195694 2.770197 2.163822 1.092430 47 H 6.793394 4.708953 3.504999 2.172422 1.092446 48 H 5.791687 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736402 6.607030 5.695070 0.000000 20 C 3.590581 2.532468 1.463798 4.231330 0.000000 21 C 4.723375 3.010452 2.498815 3.715093 1.403853 22 C 5.978043 4.391502 3.769384 2.451193 2.425879 23 C 6.327806 5.207753 4.270557 1.424519 2.806812 24 C 5.537484 4.950919 3.760988 2.452126 2.425583 25 C 4.153494 3.775516 2.485139 3.717391 1.403107 26 C 3.858809 6.225957 5.763773 10.348183 6.787224 27 C 4.889159 7.252025 6.595571 10.632952 7.434044 28 C 6.143294 8.540045 7.947754 11.980619 8.816126 29 C 6.580807 8.971734 8.571428 13.002295 9.588052 30 C 5.859242 8.171129 7.955770 12.780201 9.103542 31 C 4.508863 6.802346 6.592920 11.518919 7.762115 32 H 6.801738 8.011708 7.152669 9.109149 7.290156 33 H 5.681057 7.553631 7.197137 11.359739 8.091213 34 H 2.504832 4.264016 3.254698 7.161366 3.859983 35 H 2.112743 4.241683 4.322666 9.800967 5.692447 36 H 3.490188 1.080448 2.217694 6.599725 2.936140 37 H 4.833074 2.703995 2.724824 4.581295 2.162741 38 H 6.868718 5.049432 4.644214 2.671662 3.409789 39 H 6.178794 5.895812 4.631810 2.673833 3.409238 40 H 3.769447 4.054787 2.686130 4.592741 2.151224 41 H 4.922443 7.179335 6.343256 9.898868 6.998039 42 H 7.647153 10.039744 9.650668 14.029610 10.662658 43 H 6.495648 8.711755 8.641522 13.654634 9.862273 44 H 3.311222 5.000355 4.909757 9.819293 6.040802 45 H 2.550482 3.872253 3.483727 8.061220 4.417804 46 H 2.769448 4.829593 4.198930 8.572242 5.086392 47 H 2.706155 4.528856 4.410086 9.421726 5.580223 48 H 3.436934 5.724631 5.407055 10.238784 6.523286 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086233 9.135176 9.084578 7.952260 6.727888 27 C 8.790858 9.711105 9.464995 8.220640 7.118760 28 C 10.172862 11.097157 10.833272 9.571433 8.491091 29 C 10.905121 11.928073 11.792976 10.589130 9.429109 30 C 10.354284 11.473501 11.499153 10.390522 9.145212 31 C 8.991322 10.131044 10.212095 9.151719 7.876543 32 H 8.198311 8.665387 8.301349 7.399581 6.855118 33 H 9.182953 10.160186 10.179489 9.207306 8.121686 34 H 5.220252 6.102968 5.918366 4.760075 3.568233 35 H 6.804280 8.074187 8.403869 7.536914 6.159289 36 H 2.896343 4.224355 5.272852 5.299236 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407735 3.873123 39 H 3.871859 3.408052 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374183 9.180716 8.801673 7.503175 6.501713 42 H 11.984899 12.998832 12.838192 11.615754 10.476042 43 H 11.063167 12.234113 12.345398 11.285972 10.009281 44 H 7.054451 8.212579 8.499075 7.681172 6.430778 45 H 5.433916 6.517344 6.757886 5.972208 4.769766 46 H 6.425303 7.412887 7.310899 6.169693 4.946534 47 H 6.747969 7.903279 8.084959 7.144541 5.844129 48 H 7.818307 8.921422 8.936409 7.832577 6.554010 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537267 5.464240 6.237360 7.004659 7.062281 33 H 3.051222 3.543192 3.909845 3.882647 3.427758 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744683 4.028272 4.983604 5.036540 4.080095 36 H 7.272587 8.323487 9.604782 10.001238 9.152336 37 H 8.399238 9.240584 10.604979 11.222102 10.548897 38 H 10.126301 10.747079 12.133835 12.933720 12.432617 39 H 8.167161 8.252750 9.555728 10.668693 10.610681 40 H 5.880058 6.155105 7.511229 8.503392 8.313022 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164678 1.084080 44 H 2.756732 4.000299 4.935482 4.990931 4.059581 45 H 3.457067 4.466211 5.687606 6.118059 5.427606 46 H 3.345100 3.699094 4.806614 5.519446 5.288575 47 H 4.009625 4.741222 5.672777 6.003962 5.443986 48 H 2.664966 3.189641 3.957035 4.293469 3.912919 31 32 33 34 35 31 C 0.000000 32 H 6.375516 0.000000 33 H 2.973792 4.159595 0.000000 34 H 4.432873 4.956538 4.914091 0.000000 35 H 2.805894 7.122042 4.717900 3.519251 0.000000 36 H 7.787435 8.815776 8.461066 5.303735 5.182122 37 H 9.167821 8.729553 9.401752 5.771829 6.822207 38 H 11.076200 9.495787 11.042605 7.141198 8.947755 39 H 9.444609 7.359414 9.447162 5.013061 8.073644 40 H 7.098991 6.349357 7.460022 2.717330 5.609437 41 H 3.369717 5.122910 4.128351 3.168997 4.516674 42 H 3.389270 7.760012 4.642376 6.931225 6.044506 43 H 2.136034 7.854405 3.939167 6.555806 4.551339 44 H 2.821318 5.163233 2.714175 3.610497 2.564793 45 H 4.109980 4.602623 3.809674 2.499531 3.088336 46 H 4.285960 7.341193 6.183501 2.652683 3.059901 47 H 4.445719 8.558997 6.763256 3.918255 2.516464 48 H 3.106279 7.785710 5.646364 3.738569 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229985 0.000000 38 H 4.671658 2.457846 0.000000 39 H 6.322447 4.957509 4.302428 0.000000 40 H 4.794194 4.299040 4.957659 2.474301 0.000000 41 H 8.255259 8.934916 10.239079 7.430299 5.488424 42 H 11.064653 12.305152 14.008913 11.656881 9.532549 43 H 9.639751 11.172557 13.160207 11.560805 9.223196 44 H 5.871955 7.101159 9.046198 8.177889 5.946948 45 H 4.768124 5.600747 7.373700 6.505262 4.387984 46 H 5.851107 6.848710 8.429574 6.410257 4.094330 47 H 5.432425 6.912629 8.817648 7.581224 5.221604 48 H 6.728998 8.089110 9.905005 8.107838 5.730525 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483232 5.988704 4.535305 0.000000 45 H 4.534610 7.173662 6.082564 1.773231 0.000000 46 H 3.530200 6.484320 6.125640 4.746572 4.370152 47 H 4.906260 6.926890 6.029328 4.904035 4.842029 48 H 3.533059 5.199056 4.622401 4.430390 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372065 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6662725040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2266 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1355 728. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000002239 -0.000000240 2 9 -0.000001132 -0.000000525 0.000000516 3 9 -0.000000208 0.000002755 0.000000438 4 8 0.000000173 0.000000761 -0.000000105 5 7 -0.000001546 0.000000510 0.000000710 6 7 -0.000001266 0.000000939 0.000001079 7 7 -0.000002253 0.000001445 0.000001442 8 7 0.000000776 -0.000000834 -0.000000411 9 7 0.000001937 -0.000000064 -0.000001123 10 6 -0.000001748 0.000001679 0.000000910 11 6 -0.000001775 0.000001227 0.000001152 12 6 -0.000001016 -0.000000193 0.000000446 13 6 -0.000000289 0.000000146 0.000000197 14 6 0.000000239 -0.000000607 -0.000000218 15 6 0.000000896 -0.000000300 -0.000000538 16 6 0.000000166 -0.000000988 -0.000000422 17 6 0.000000406 -0.000002134 -0.000000538 18 6 0.000000457 -0.000001313 -0.000000345 19 6 0.000002100 -0.000000514 -0.000000679 20 6 0.000000895 -0.000001070 -0.000000595 21 6 0.000000919 -0.000001646 -0.000000681 22 6 0.000001019 -0.000001326 -0.000000778 23 6 0.000001391 -0.000000517 -0.000000920 24 6 0.000001567 0.000000005 -0.000000944 25 6 0.000001204 -0.000000230 -0.000000717 26 6 -0.000000463 0.000000650 0.000000328 27 6 -0.000000175 0.000001488 0.000000239 28 6 -0.000000441 0.000001963 0.000000402 29 6 -0.000000824 0.000001548 0.000000653 30 6 -0.000001020 0.000000703 0.000000632 31 6 -0.000000910 0.000000338 0.000000407 32 1 -0.000001925 0.000001938 0.000001206 33 1 -0.000002089 0.000000826 0.000001242 34 1 0.000000266 0.000000389 -0.000000030 35 1 -0.000000139 -0.000000995 -0.000000040 36 1 0.000000581 -0.000002720 -0.000000695 37 1 0.000000786 -0.000002316 -0.000000670 38 1 0.000001246 -0.000001866 -0.000000829 39 1 0.000001760 0.000000621 -0.000000832 40 1 0.000001234 0.000000202 -0.000000710 41 1 0.000000107 0.000001795 0.000000191 42 1 -0.000000963 0.000001911 0.000000754 43 1 -0.000001359 0.000000373 0.000000787 44 1 -0.000001363 -0.000000527 0.000000656 45 1 -0.000000895 -0.000000503 0.000000538 46 1 0.000001304 0.000000086 -0.000000640 47 1 0.000001250 -0.000000866 -0.000000764 48 1 0.000000831 -0.000000001 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002755 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000054 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= 1.64D-11 DEPred=-2.11D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00241 0.00320 0.00387 0.00714 Eigenvalues --- 0.00865 0.00959 0.01203 0.01269 0.01634 Eigenvalues --- 0.01646 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02237 0.02251 0.02257 0.02269 0.02345 Eigenvalues --- 0.02362 0.02448 0.03333 0.03624 0.04229 Eigenvalues --- 0.04437 0.04652 0.05032 0.05033 0.05310 Eigenvalues --- 0.05550 0.05648 0.05936 0.06605 0.06769 Eigenvalues --- 0.07566 0.08393 0.08795 0.09570 0.12781 Eigenvalues --- 0.15333 0.15619 0.15843 0.15960 0.15996 Eigenvalues --- 0.15998 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16023 0.16053 0.16171 0.16506 0.16816 Eigenvalues --- 0.19171 0.19472 0.20576 0.22022 0.22145 Eigenvalues --- 0.22760 0.22975 0.23134 0.23432 0.24224 Eigenvalues --- 0.24496 0.24772 0.24872 0.24935 0.25005 Eigenvalues --- 0.25159 0.25290 0.26026 0.26100 0.26426 Eigenvalues --- 0.27965 0.29576 0.29906 0.29983 0.31456 Eigenvalues --- 0.33750 0.33928 0.34350 0.34494 0.34551 Eigenvalues --- 0.34641 0.34896 0.35028 0.35342 0.35396 Eigenvalues --- 0.35426 0.35484 0.35514 0.35534 0.35605 Eigenvalues --- 0.35728 0.36042 0.36603 0.37348 0.38411 Eigenvalues --- 0.38689 0.39676 0.41599 0.42276 0.42411 Eigenvalues --- 0.43049 0.43565 0.45187 0.45346 0.46600 Eigenvalues --- 0.46658 0.46884 0.47034 0.47349 0.47592 Eigenvalues --- 0.47895 0.49346 0.49724 0.50372 0.50823 Eigenvalues --- 0.52010 0.53413 0.53573 0.54878 0.58347 Eigenvalues --- 0.63720 0.66629 1.22610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.81368945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53199590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 -0.00000 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0.00000 0.00000 0.00274 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.12754 -0.00000 0.00000 -0.00000 -0.00000 -3.12754 D88 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D89 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D90 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D91 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D92 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D93 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D94 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D99 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D100 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D101 -3.10497 0.00000 0.00000 0.00000 0.00000 -3.10497 D102 0.02631 -0.00000 0.00000 -0.00000 -0.00000 0.02631 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.13135 0.00000 0.00000 -0.00000 -0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 0.00000 0.00000 -0.02211 D106 3.10394 -0.00000 0.00000 -0.00000 -0.00000 3.10394 D107 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D108 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D123 -0.01296 0.00000 0.00000 -0.00000 -0.00000 -0.01296 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=-1.291634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936796 8.034997 6.704503 2 9 0 -2.023460 10.801044 2.880057 3 9 0 2.345275 9.520311 -0.076655 4 8 0 1.115325 8.395895 4.412799 5 7 0 1.136696 11.175578 5.043785 6 7 0 2.199113 10.906164 5.847128 7 7 0 2.701074 12.568799 4.375637 8 7 0 -0.473039 7.343655 6.499076 9 7 0 3.681927 4.163814 12.059842 10 6 0 3.099428 11.771719 5.401969 11 6 0 1.460950 12.157446 4.175135 12 6 0 -0.068517 10.382251 5.129822 13 6 0 -0.037856 9.165709 4.169814 14 6 0 -1.324466 8.302667 4.377515 15 6 0 -1.316247 7.079950 3.460128 16 6 0 -1.447698 7.873811 5.809630 17 6 0 -2.167960 7.342348 8.069753 18 6 0 -0.856841 7.038217 7.787744 19 6 0 2.910425 4.656297 11.332881 20 6 0 0.107947 6.432740 8.707138 21 6 0 -0.194377 6.255875 10.066595 22 6 0 0.717598 5.674668 10.929421 23 6 0 1.968197 5.255162 10.448108 24 6 0 2.283190 5.431120 9.092535 25 6 0 1.361712 6.012781 8.237652 26 6 0 0.054770 9.653789 2.733158 27 6 0 1.168058 9.345050 1.949947 28 6 0 1.260238 9.832917 0.655112 29 6 0 0.277548 10.631125 0.088811 30 6 0 -0.837529 10.946283 0.858030 31 6 0 -0.927434 10.457420 2.151196 32 1 0 4.083868 11.831611 5.845191 33 1 0 0.766745 12.536244 3.436371 34 1 0 0.999884 7.991245 5.290271 35 1 0 -2.190031 8.926857 4.135198 36 1 0 -2.716636 7.183980 8.986946 37 1 0 -1.151453 6.586354 10.458641 38 1 0 0.474963 5.544659 11.978724 39 1 0 3.249360 5.108246 8.719406 40 1 0 1.603846 6.143083 7.188536 41 1 0 1.959711 8.732685 2.362551 42 1 0 0.387094 10.994924 -0.926181 43 1 0 -1.636704 11.567317 0.469617 44 1 0 -0.929747 11.019784 4.915900 45 1 0 -0.142103 10.036041 6.163383 46 1 0 -0.427863 6.472968 3.649209 47 1 0 -2.201596 6.462193 3.627373 48 1 0 -1.305947 7.385216 2.410557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807450 0.000000 3 F 8.722989 5.428469 0.000000 4 O 4.669243 4.240991 4.788767 0.000000 5 N 5.405050 3.848192 5.515386 2.850481 0.000000 6 N 5.946112 5.161848 6.085488 3.087612 1.358923 7 N 7.600300 5.261458 5.407659 4.464203 2.198810 8 N 2.567149 5.239717 7.478032 2.825359 4.403720 9 N 9.352711 12.683560 13.333164 9.109074 10.240512 10 C 7.217734 5.791910 5.971005 4.038727 2.082305 11 C 6.537007 3.957041 5.080771 3.784866 1.350466 12 C 4.026940 3.009756 5.803167 2.420995 1.445444 13 C 4.013354 2.877571 4.882372 1.407651 2.486558 14 C 2.843611 2.995473 5.898245 2.441826 3.841205 15 C 3.750235 3.831862 5.645435 2.924352 5.029818 16 C 1.744761 4.181218 7.193466 2.965264 4.262309 17 C 1.713120 6.238301 9.564350 5.026255 5.896685 18 C 2.548174 6.293270 8.846645 4.137993 5.349884 19 C 8.187032 11.556442 12.415939 8.068117 9.230377 20 C 3.980984 7.588138 9.575686 4.828057 6.080542 21 C 4.689328 8.697725 10.954081 6.185500 7.155687 22 C 6.064295 9.929017 11.771662 7.073163 8.066992 23 C 6.767644 10.196348 11.362409 6.856861 8.059121 24 C 6.303262 9.272442 10.039890 5.661601 7.120788 25 C 4.991700 7.942963 9.077327 4.513251 6.075022 26 C 5.228913 2.378405 3.627573 2.351227 2.970758 27 C 6.416531 3.629161 2.350249 2.639947 3.594949 28 C 7.579098 4.082930 1.345553 4.025698 4.591128 29 C 7.799953 3.621404 2.353037 4.939129 5.058294 30 C 6.860302 2.348642 3.610717 4.791085 4.633647 31 C 5.535185 1.360363 4.068430 3.679348 3.625391 32 H 8.027603 6.866843 6.590377 4.761107 3.123852 33 H 6.682674 3.332514 4.891723 4.268186 2.138237 34 H 4.183231 4.779614 5.740385 0.973152 3.196788 35 H 2.820354 2.261791 6.217790 3.359221 4.116964 36 H 2.445863 7.131461 10.640971 6.088964 6.806581 37 H 4.402223 8.715442 11.481624 6.705589 7.457699 38 H 6.757165 10.800807 12.831058 8.110661 8.957595 39 H 7.134019 9.711260 9.882023 5.823195 7.401760 40 H 4.942778 7.308689 8.046018 3.608120 5.490373 41 H 6.581420 4.517917 2.592054 2.242751 3.719421 42 H 8.833842 4.509525 2.594349 5.982473 6.019555 43 H 7.282947 2.558706 4.510522 5.760231 5.363602 44 H 4.017001 2.321360 6.156282 3.364554 2.076250 45 H 3.479554 3.860694 6.737292 2.708459 2.046307 46 H 4.250824 4.676512 5.555057 2.581113 5.148518 47 H 3.533124 4.406341 6.614072 3.918936 5.946968 48 H 4.638950 3.521808 4.906758 3.300454 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500766 6.471948 0.000000 9 N 9.287402 11.430348 7.635264 0.000000 10 C 1.325866 1.359183 5.794300 10.126540 0.000000 11 C 2.214983 1.321862 5.684505 11.445501 2.082910 12 C 2.435397 3.608383 3.357314 10.037926 3.469951 13 C 3.293417 4.373228 2.989101 10.055261 4.260521 14 C 4.620992 5.865566 2.479042 10.060429 5.714426 15 C 5.717992 6.863271 3.164766 10.365359 6.729162 16 C 4.742974 6.427407 1.306277 8.896195 6.003018 17 C 6.059058 8.041753 2.310798 7.761769 7.381178 18 C 5.297723 7.408683 1.378863 6.863922 6.614381 19 C 8.346274 10.538253 6.483471 1.168857 9.265025 20 C 5.706501 7.945907 2.458221 5.400183 6.955415 21 C 6.719962 8.979067 3.740069 4.834820 7.939296 22 C 7.442657 9.716754 4.881711 3.513941 8.567373 23 C 7.290828 9.534218 5.090805 2.593376 8.319178 24 C 6.365205 8.565641 4.240356 3.516738 7.381715 25 C 5.510085 7.725957 2.856604 4.838514 6.650272 26 C 3.982896 4.265905 4.449431 11.414163 4.569258 27 C 4.322982 4.315863 5.233866 11.635065 4.640622 28 C 5.384271 4.837702 6.584267 12.964227 5.447405 29 C 6.076699 5.291970 7.243088 14.025744 6.123203 30 C 5.840710 5.246697 6.703221 13.853085 6.068637 31 C 4.861747 4.751014 5.367128 12.610985 5.339525 32 H 2.099704 2.148291 6.429207 9.878186 1.081275 33 H 3.243546 2.150561 6.154689 12.367705 3.144755 34 H 3.200780 4.968360 2.012482 8.226158 4.325800 35 H 5.110083 6.102825 3.323027 10.952920 6.138105 36 H 6.919371 8.922558 3.353912 7.713993 8.229582 37 H 7.152140 9.361333 4.088021 5.638627 8.398092 38 H 8.325557 10.587778 5.844796 3.492554 9.429624 39 H 6.555063 8.650364 4.876799 3.498225 7.445116 40 H 4.984041 7.099728 2.496033 5.653808 6.091809 41 H 4.113830 4.395214 4.995849 10.857166 4.446655 42 H 7.012062 5.995070 8.319016 15.038510 6.928611 43 H 6.638391 5.922523 7.453040 14.745610 6.841112 44 H 3.266475 3.984243 4.028517 10.922810 4.127459 45 H 2.517622 4.206490 2.733340 9.158301 3.754977 46 H 5.602239 6.890363 2.980248 9.641645 6.602326 47 H 6.636447 7.866811 3.465770 10.535888 7.709807 48 H 6.040905 6.840123 4.172702 11.329829 6.899078 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519058 1.500019 2.483476 17 C 7.177898 4.721426 4.803282 3.907214 4.694988 18 C 6.680540 4.343797 4.276257 3.667038 4.352132 19 C 10.469076 8.952016 8.963073 8.922300 9.258460 20 C 7.425761 5.331694 5.298838 4.928902 5.475247 21 C 8.501644 6.435413 6.577511 6.150779 6.751526 22 C 9.391452 7.510969 7.645284 7.348733 7.867762 23 C 9.340718 7.662859 7.663785 7.548577 7.934059 24 C 8.372596 6.763676 6.600575 6.594875 6.884664 25 C 7.366872 5.549453 5.333577 5.230658 5.579879 26 C 3.213245 2.507959 1.520126 2.536086 3.005465 27 C 3.598170 3.566022 2.532628 3.632124 3.685525 28 C 4.223066 4.700041 3.805699 4.783162 4.699490 29 C 4.519751 5.059002 4.347587 5.136258 5.149447 30 C 4.213444 4.376953 3.844195 4.428610 4.684934 31 C 3.562415 3.100904 2.556303 3.123634 3.643046 32 H 3.126492 4.455861 5.186764 6.622507 7.578129 33 H 1.082212 2.864459 3.542009 4.814778 5.840425 34 H 4.337435 2.623764 1.926576 2.516488 3.089392 35 H 4.875241 2.758310 2.165666 1.094319 2.151810 36 H 8.083385 5.667352 5.857292 4.943324 5.702423 37 H 8.794553 6.631583 6.887853 6.321057 7.017833 38 H 10.276046 8.402685 8.622880 8.283896 8.839232 39 H 8.575548 7.190866 6.925863 7.069386 7.238258 40 H 6.728564 5.000565 4.576476 4.597897 4.827597 41 H 3.906816 3.806910 2.728366 3.876959 3.829896 42 H 5.341167 6.103944 5.431002 6.189256 6.121119 43 H 4.865653 5.057777 4.692067 5.101676 5.402065 44 H 2.749262 1.092670 2.188541 2.797926 4.217932 45 H 3.320131 1.092485 2.177765 2.755339 4.174287 46 H 6.013112 4.195693 2.770197 2.163822 1.092430 47 H 6.793394 4.708953 3.504999 2.172422 1.092446 48 H 5.791687 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950920 3.760988 2.452127 2.425583 25 C 4.153493 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225957 5.763774 10.348185 6.787225 27 C 4.889159 7.252025 6.595572 10.632954 7.434045 28 C 6.143294 8.540046 7.947755 11.980620 8.816127 29 C 6.580807 8.971734 8.571429 13.002297 9.588054 30 C 5.859243 8.171129 7.955770 12.780203 9.103543 31 C 4.508863 6.802345 6.592921 11.518921 7.762116 32 H 6.801740 8.011711 7.152674 9.109163 7.290165 33 H 5.681056 7.553628 7.197137 11.359745 8.091215 34 H 2.504832 4.264016 3.254699 7.161367 3.859984 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490188 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703996 2.724825 4.581296 2.162741 38 H 6.868719 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922443 7.179336 6.343257 9.898869 6.998040 42 H 7.647154 10.039744 9.650669 14.029612 10.662659 43 H 6.495648 8.711755 8.641523 13.654636 9.862274 44 H 3.311219 5.000350 4.909754 9.819294 6.040800 45 H 2.550482 3.872251 3.483727 8.061221 4.417804 46 H 2.769448 4.829594 4.198929 8.572239 5.086390 47 H 2.706155 4.528858 4.410086 9.421724 5.580222 48 H 3.436934 5.724632 5.407055 10.238782 6.523285 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135178 9.084579 7.952261 6.727888 27 C 8.790859 9.711106 9.464996 8.220641 7.118760 28 C 10.172863 11.097158 10.833274 9.571434 8.491092 29 C 10.905123 11.928074 11.792977 10.589131 9.429110 30 C 10.354286 11.473502 11.499154 10.390523 9.145212 31 C 8.991323 10.131046 10.212097 9.151720 7.876544 32 H 8.198321 8.665398 8.301361 7.399592 6.855128 33 H 9.182955 10.160189 10.179494 9.207311 8.121690 34 H 5.220253 6.102969 5.918367 4.760076 3.568234 35 H 6.804282 8.074188 8.403870 7.536914 6.159289 36 H 2.896344 4.224357 5.272854 5.299237 4.308836 37 H 1.085777 2.132172 3.391814 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374185 9.180717 8.801674 7.503176 6.501714 42 H 11.984900 12.998833 12.838194 11.615755 10.476042 43 H 11.063169 12.234114 12.345400 11.285973 10.009282 44 H 7.054449 8.212579 8.499075 7.681172 6.430778 45 H 5.433917 6.517345 6.757887 5.972208 4.769766 46 H 6.425301 7.412885 7.310895 6.169689 4.946530 47 H 6.747968 7.903278 8.084957 7.144537 5.844126 48 H 7.818306 8.921421 8.936407 7.832574 6.554007 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383565 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537263 5.464235 6.237354 7.004652 7.062275 33 H 3.051223 3.543195 3.909848 3.882647 3.427756 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744682 4.028272 4.983603 5.036539 4.080095 36 H 7.272586 8.323487 9.604782 10.001238 9.152335 37 H 8.399239 9.240585 10.604980 11.222103 10.548898 38 H 10.126302 10.747080 12.133837 12.933721 12.432618 39 H 8.167161 8.252751 9.555729 10.668694 10.610681 40 H 5.880058 6.155106 7.511230 8.503393 8.313023 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756734 4.000301 4.935484 4.990933 4.059583 45 H 3.457068 4.466211 5.687606 6.118060 5.427608 46 H 3.345102 3.699095 4.806616 5.519448 5.288577 47 H 4.009625 4.741222 5.672778 6.003963 5.443987 48 H 2.664966 3.189641 3.957035 4.293470 3.912921 31 32 33 34 35 31 C 0.000000 32 H 6.375511 0.000000 33 H 2.973789 4.159594 0.000000 34 H 4.432874 4.956542 4.914094 0.000000 35 H 2.805894 7.122042 4.717898 3.519251 0.000000 36 H 7.787434 8.815779 8.461062 5.303735 5.182122 37 H 9.167823 8.729561 9.401753 5.771831 6.822209 38 H 11.076202 9.495799 11.042608 7.141200 8.947757 39 H 9.444610 7.359427 9.447169 5.013062 8.073644 40 H 7.098992 6.349365 7.460026 2.717330 5.609436 41 H 3.369717 5.122906 4.128355 3.168997 4.516674 42 H 3.389270 7.760004 4.642377 6.931225 6.044505 43 H 2.136034 7.854399 3.939164 6.555806 4.551339 44 H 2.821320 5.163233 2.714174 3.610496 2.564792 45 H 4.109982 4.602624 3.809674 2.499530 3.088338 46 H 4.285962 7.341193 6.183503 2.652680 3.059901 47 H 4.445720 8.558997 6.763256 3.918253 2.516464 48 H 3.106281 7.785707 5.646364 3.738566 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794195 4.299041 4.957659 2.474301 0.000000 41 H 8.255260 8.934918 10.239080 7.430299 5.488425 42 H 11.064652 12.305154 14.008915 11.656882 9.532549 43 H 9.639750 11.172558 13.160208 11.560806 9.223196 44 H 5.871949 7.101157 9.046197 8.177890 5.946948 45 H 4.768121 5.600747 7.373701 6.505262 4.387983 46 H 5.851107 6.848709 8.429572 6.410252 4.094326 47 H 5.432427 6.912629 8.817647 7.581220 5.221600 48 H 6.728999 8.089110 9.905004 8.107834 5.730521 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483234 5.988707 4.535307 0.000000 45 H 4.534609 7.173662 6.082566 1.773231 0.000000 46 H 3.530201 6.484322 6.125642 4.746571 4.370151 47 H 4.906260 6.926891 6.029330 4.904034 4.842030 48 H 3.533058 5.199058 4.622404 4.430390 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372066 0.0717521 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6660940917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000004 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3410 1975. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2763 396. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 3 cycles NFock= 3 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 0.000000241 -0.000002210 -0.000000328 2 9 -0.000001084 -0.000000557 0.000000541 3 9 -0.000000195 0.000002750 0.000000424 4 8 0.000000168 0.000000747 -0.000000014 5 7 -0.000001564 0.000000674 0.000000797 6 7 -0.000001214 0.000000820 0.000000859 7 7 -0.000002280 0.000001574 0.000001415 8 7 0.000000683 -0.000000762 -0.000000448 9 7 0.000002001 -0.000000105 -0.000001066 10 6 -0.000001801 0.000001616 0.000001117 11 6 -0.000001805 0.000001020 0.000001059 12 6 -0.000001042 -0.000000155 0.000000519 13 6 -0.000000274 0.000000186 0.000000171 14 6 0.000000212 -0.000000599 -0.000000181 15 6 0.000000939 -0.000000324 -0.000000519 16 6 0.000000226 -0.000001072 -0.000000313 17 6 0.000000485 -0.000002126 -0.000000580 18 6 0.000000583 -0.000001362 -0.000000441 19 6 0.000001623 -0.000000214 -0.000001117 20 6 0.000000976 -0.000001089 -0.000000615 21 6 0.000001000 -0.000001680 -0.000000673 22 6 0.000001341 -0.000001440 -0.000000866 23 6 0.000001494 -0.000000576 -0.000000832 24 6 0.000001468 -0.000000018 -0.000000670 25 6 0.000001263 -0.000000277 -0.000000659 26 6 -0.000000482 0.000000665 0.000000337 27 6 -0.000000215 0.000001497 0.000000295 28 6 -0.000000424 0.000001939 0.000000444 29 6 -0.000000826 0.000001555 0.000000624 30 6 -0.000001031 0.000000704 0.000000635 31 6 -0.000000861 0.000000281 0.000000498 32 1 -0.000001856 0.000001957 0.000001235 33 1 -0.000002102 0.000000820 0.000001224 34 1 0.000000316 0.000000404 -0.000000087 35 1 -0.000000151 -0.000001002 -0.000000040 36 1 0.000000523 -0.000002734 -0.000000585 37 1 0.000000740 -0.000002299 -0.000000674 38 1 0.000001234 -0.000001844 -0.000000907 39 1 0.000001650 0.000000667 -0.000000823 40 1 0.000001205 0.000000196 -0.000000628 41 1 0.000000082 0.000001815 0.000000171 42 1 -0.000000960 0.000001919 0.000000735 43 1 -0.000001368 0.000000382 0.000000777 44 1 -0.000001368 -0.000000521 0.000000649 45 1 -0.000000872 -0.000000473 0.000000412 46 1 0.000001243 0.000000118 -0.000000657 47 1 0.000001255 -0.000000868 -0.000000772 48 1 0.000000827 -0.000000001 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002750 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000025 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= -2.36D-11 DEPred=-1.29D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00239 0.00320 0.00390 0.00712 Eigenvalues --- 0.00862 0.00959 0.01204 0.01269 0.01634 Eigenvalues --- 0.01645 0.01805 0.01883 0.02040 0.02047 Eigenvalues --- 0.02123 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02237 0.02251 0.02257 0.02269 0.02344 Eigenvalues --- 0.02363 0.02448 0.03334 0.03631 0.04230 Eigenvalues --- 0.04428 0.04650 0.05032 0.05034 0.05313 Eigenvalues --- 0.05548 0.05648 0.05935 0.06605 0.06771 Eigenvalues --- 0.07568 0.08392 0.08789 0.09571 0.12781 Eigenvalues --- 0.15346 0.15580 0.15838 0.15952 0.15995 Eigenvalues --- 0.15997 0.16003 0.16005 0.16008 0.16015 Eigenvalues --- 0.16024 0.16051 0.16170 0.16511 0.16809 Eigenvalues --- 0.19171 0.19475 0.20586 0.22021 0.22147 Eigenvalues --- 0.22766 0.22978 0.23140 0.23432 0.24220 Eigenvalues --- 0.24492 0.24773 0.24858 0.24942 0.25008 Eigenvalues --- 0.25164 0.25301 0.26015 0.26098 0.26421 Eigenvalues --- 0.27962 0.29573 0.29906 0.29979 0.31499 Eigenvalues --- 0.33703 0.33927 0.34332 0.34498 0.34547 Eigenvalues --- 0.34635 0.34896 0.35035 0.35348 0.35396 Eigenvalues --- 0.35426 0.35483 0.35505 0.35532 0.35625 Eigenvalues --- 0.35727 0.36035 0.36558 0.37338 0.38393 Eigenvalues --- 0.38659 0.39673 0.41596 0.42230 0.42358 Eigenvalues --- 0.43102 0.43585 0.45207 0.45404 0.46640 Eigenvalues --- 0.46670 0.46883 0.47061 0.47342 0.47592 Eigenvalues --- 0.47905 0.49337 0.49722 0.50392 0.51055 Eigenvalues --- 0.52011 0.53408 0.53545 0.54841 0.58319 Eigenvalues --- 0.63572 0.66553 1.22628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.66691190D-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= 1.53045457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62830 R49 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 1.95779 -0.00000 0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 -0.00000 0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A23 1.86378 -0.00000 0.00000 -0.00000 -0.00000 1.86378 A24 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A25 1.91192 -0.00000 0.00000 -0.00000 -0.00000 1.91192 A26 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 0.00000 0.00000 0.00000 0.00000 1.93635 A28 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A29 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A30 1.92274 -0.00000 0.00000 -0.00000 -0.00000 1.92274 A31 1.90457 -0.00000 0.00000 -0.00000 -0.00000 1.90457 A32 1.88547 0.00000 0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A35 1.93147 -0.00000 0.00000 -0.00000 -0.00000 1.93147 A36 1.89480 -0.00000 0.00000 0.00000 0.00000 1.89480 A37 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 0.00000 0.00000 0.00000 0.00000 1.98624 A40 2.13338 0.00000 0.00000 0.00000 0.00000 2.13338 A41 2.16354 -0.00000 0.00000 -0.00000 -0.00000 2.16354 A42 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A43 2.10352 -0.00000 0.00000 0.00000 0.00000 2.10352 A44 2.24701 -0.00000 0.00000 -0.00000 -0.00000 2.24701 A45 1.99112 0.00000 0.00000 0.00000 0.00000 1.99112 A46 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.11577 -0.00000 0.00000 -0.00000 -0.00000 2.11577 A49 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A50 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07002 A51 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 -0.00000 0.00000 -0.00000 -0.00000 2.09571 A53 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A54 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A57 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A59 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A60 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A63 2.11026 -0.00000 0.00000 -0.00000 -0.00000 2.11026 A64 2.07968 0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A66 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A67 2.13636 -0.00000 0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A70 2.08809 0.00000 0.00000 -0.00000 -0.00000 2.08809 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A73 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 A76 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A77 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A78 2.08095 0.00000 0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A82 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 A83 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A84 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 A85 3.14309 0.00000 0.00000 0.00000 0.00000 3.14309 D1 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D2 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D3 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00461 D4 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D5 1.19466 0.00000 0.00000 -0.00000 -0.00000 1.19466 D6 -0.91583 -0.00000 0.00000 -0.00000 -0.00000 -0.91583 D7 -3.01720 -0.00000 0.00000 -0.00000 -0.00000 -3.01720 D8 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D9 3.07074 0.00000 0.00000 0.00000 0.00000 3.07074 D10 -0.01193 -0.00000 0.00000 -0.00000 -0.00000 -0.01193 D11 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D12 -3.06354 -0.00000 0.00000 -0.00000 -0.00000 -3.06354 D13 0.08883 0.00000 0.00000 0.00000 0.00000 0.08883 D14 -1.57505 0.00000 0.00000 -0.00000 -0.00000 -1.57505 D15 2.56394 0.00000 0.00000 -0.00000 -0.00000 2.56394 D16 0.52328 0.00000 0.00000 -0.00000 -0.00000 0.52328 D17 1.46815 -0.00000 0.00000 -0.00000 -0.00000 1.46815 D18 -0.67604 -0.00000 0.00000 -0.00000 -0.00000 -0.67604 D19 -2.71670 -0.00000 0.00000 -0.00000 -0.00000 -2.71670 D20 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D21 3.12918 -0.00000 0.00000 -0.00000 -0.00000 3.12918 D22 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D23 -3.13580 -0.00000 0.00000 -0.00000 -0.00000 -3.13580 D24 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D25 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D26 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D27 -3.13804 -0.00000 0.00000 -0.00000 -0.00000 -3.13804 D28 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 0.95909 -0.00000 0.00000 -0.00000 -0.00000 0.95909 D31 3.07895 0.00000 0.00000 -0.00000 -0.00000 3.07895 D32 -1.08231 -0.00000 0.00000 -0.00000 -0.00000 -1.08231 D33 3.08701 -0.00000 0.00000 -0.00000 -0.00000 3.08701 D34 -1.07631 0.00000 0.00000 -0.00000 -0.00000 -1.07632 D35 1.04561 -0.00000 0.00000 -0.00000 -0.00000 1.04561 D36 -1.10704 -0.00000 0.00000 -0.00000 -0.00000 -1.10705 D37 1.01282 0.00000 0.00000 -0.00000 -0.00000 1.01282 D38 3.13475 0.00000 0.00000 -0.00000 -0.00000 3.13475 D39 -1.01304 0.00000 0.00000 -0.00000 -0.00000 -1.01304 D40 1.12642 0.00000 0.00000 -0.00000 -0.00000 1.12642 D41 -3.09808 0.00000 0.00000 -0.00000 -0.00000 -3.09808 D42 -3.12590 -0.00000 0.00000 -0.00000 -0.00000 -3.12590 D43 -0.98644 -0.00000 0.00000 -0.00000 -0.00000 -0.98644 D44 1.07225 -0.00000 0.00000 -0.00000 -0.00000 1.07225 D45 1.04723 0.00000 0.00000 -0.00000 -0.00000 1.04723 D46 -3.09650 0.00000 0.00000 -0.00000 -0.00000 -3.09650 D47 -1.03781 0.00000 0.00000 -0.00000 -0.00000 -1.03781 D48 -0.03415 0.00000 0.00000 0.00000 0.00000 -0.03415 D49 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D50 2.03992 0.00000 0.00000 0.00000 0.00000 2.03992 D51 -1.06311 0.00000 0.00000 0.00000 0.00000 -1.06311 D52 -2.13307 -0.00000 0.00000 -0.00000 -0.00000 -2.13307 D53 1.04708 -0.00000 0.00000 -0.00000 -0.00000 1.04708 D54 1.01450 -0.00000 0.00000 -0.00000 -0.00000 1.01450 D55 3.11236 -0.00000 0.00000 -0.00000 -0.00000 3.11236 D56 -1.07504 -0.00000 0.00000 -0.00000 -0.00000 -1.07504 D57 -1.12966 -0.00000 0.00000 -0.00000 -0.00000 -1.12966 D58 0.96821 0.00000 0.00000 -0.00000 -0.00000 0.96821 D59 3.06399 -0.00000 0.00000 -0.00000 -0.00000 3.06399 D60 3.08628 0.00000 0.00000 0.00000 0.00000 3.08628 D61 -1.09904 0.00000 0.00000 0.00000 0.00000 -1.09904 D62 0.99674 0.00000 0.00000 0.00000 0.00000 0.99674 D63 2.30724 -0.00000 0.00000 0.00000 0.00000 2.30724 D64 -0.84232 0.00000 0.00000 0.00000 0.00000 -0.84232 D65 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D102 0.02631 0.00000 0.00000 0.00000 0.00000 0.02631 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D105 -0.02211 0.00000 0.00000 -0.00000 -0.00000 -0.02211 D106 3.10394 0.00000 0.00000 0.00000 0.00000 3.10394 D107 -3.12642 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D108 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D109 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D110 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 -0.00000 0.00000 -0.00000 -0.00000 -3.13069 D113 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D114 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 -0.00000 0.00000 0.00000 0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12637 -0.00000 0.00000 0.00000 0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.556948D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936796 8.034996 6.704502 2 9 0 -2.023460 10.801043 2.880058 3 9 0 2.345275 9.520311 -0.076656 4 8 0 1.115324 8.395895 4.412799 5 7 0 1.136697 11.175577 5.043786 6 7 0 2.199112 10.906162 5.847130 7 7 0 2.701077 12.568797 4.375640 8 7 0 -0.473039 7.343656 6.499075 9 7 0 3.681928 4.163817 12.059842 10 6 0 3.099428 11.771717 5.401972 11 6 0 1.460953 12.157445 4.175136 12 6 0 -0.068518 10.382251 5.129822 13 6 0 -0.037856 9.165709 4.169814 14 6 0 -1.324467 8.302667 4.377515 15 6 0 -1.316248 7.079950 3.460127 16 6 0 -1.447698 7.873811 5.809629 17 6 0 -2.167960 7.342347 8.069753 18 6 0 -0.856842 7.038216 7.787743 19 6 0 2.910426 4.656299 11.332880 20 6 0 0.107947 6.432741 8.707138 21 6 0 -0.194377 6.255875 10.066594 22 6 0 0.717598 5.674669 10.929421 23 6 0 1.968197 5.255164 10.448108 24 6 0 2.283190 5.431122 9.092535 25 6 0 1.361713 6.012782 8.237651 26 6 0 0.054770 9.653789 2.733158 27 6 0 1.168057 9.345049 1.949946 28 6 0 1.260237 9.832917 0.655112 29 6 0 0.277547 10.631125 0.088811 30 6 0 -0.837530 10.946283 0.858031 31 6 0 -0.927435 10.457420 2.151196 32 1 0 4.083867 11.831608 5.845196 33 1 0 0.766749 12.536242 3.436370 34 1 0 0.999884 7.991245 5.290270 35 1 0 -2.190032 8.926857 4.135198 36 1 0 -2.716636 7.183979 8.986945 37 1 0 -1.151453 6.586354 10.458641 38 1 0 0.474963 5.544660 11.978723 39 1 0 3.249361 5.108248 8.719405 40 1 0 1.603846 6.143084 7.188536 41 1 0 1.959711 8.732685 2.362551 42 1 0 0.387094 10.994924 -0.926181 43 1 0 -1.636704 11.567317 0.469618 44 1 0 -0.929747 11.019785 4.915899 45 1 0 -0.142104 10.036041 6.163383 46 1 0 -0.427864 6.472968 3.649207 47 1 0 -2.201597 6.462193 3.627372 48 1 0 -1.305948 7.385217 2.410557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807450 0.000000 3 F 8.722989 5.428469 0.000000 4 O 4.669244 4.240991 4.788767 0.000000 5 N 5.405051 3.848193 5.515386 2.850480 0.000000 6 N 5.946111 5.161849 6.085489 3.087612 1.358923 7 N 7.600300 5.261460 5.407660 4.464202 2.198810 8 N 2.567149 5.239716 7.478031 2.825359 4.403718 9 N 9.352711 12.683559 13.333163 9.109072 10.240509 10 C 7.217734 5.791912 5.971008 4.038726 2.082305 11 C 6.537008 3.957043 5.080770 3.784865 1.350466 12 C 4.026940 3.009755 5.803166 2.420995 1.445444 13 C 4.013354 2.877571 4.882372 1.407651 2.486558 14 C 2.843611 2.995472 5.898245 2.441827 3.841205 15 C 3.750235 3.831861 5.645435 2.924352 5.029818 16 C 1.744761 4.181218 7.193466 2.965264 4.262309 17 C 1.713120 6.238301 9.564350 5.026255 5.896684 18 C 2.548174 6.293270 8.846644 4.137992 5.349883 19 C 8.187031 11.556441 12.415938 8.068116 9.230374 20 C 3.980984 7.588137 9.575686 4.828057 6.080540 21 C 4.689328 8.697724 10.954081 6.185499 7.155685 22 C 6.064295 9.929016 11.771661 7.073162 8.066990 23 C 6.767644 10.196347 11.362408 6.856861 8.059118 24 C 6.303262 9.272441 10.039889 5.661600 7.120785 25 C 4.991700 7.942962 9.077326 4.513250 6.075019 26 C 5.228913 2.378405 3.627573 2.351227 2.970759 27 C 6.416531 3.629161 2.350249 2.639946 3.594949 28 C 7.579098 4.082930 1.345553 4.025698 4.591128 29 C 7.799953 3.621404 2.353037 4.939129 5.058295 30 C 6.860302 2.348642 3.610717 4.791085 4.633648 31 C 5.535185 1.360363 4.068430 3.679348 3.625391 32 H 8.027602 6.866845 6.590381 4.761107 3.123852 33 H 6.682676 3.332516 4.891721 4.268184 2.138237 34 H 4.183231 4.779614 5.740385 0.973152 3.196787 35 H 2.820354 2.261791 6.217790 3.359221 4.116964 36 H 2.445863 7.131460 10.640970 6.088964 6.806580 37 H 4.402223 8.715442 11.481624 6.705589 7.457698 38 H 6.757165 10.800806 12.831057 8.110661 8.957593 39 H 7.134019 9.711258 9.882022 5.823194 7.401757 40 H 4.942778 7.308688 8.046017 3.608119 5.490370 41 H 6.581420 4.517916 2.592054 2.242751 3.719421 42 H 8.833842 4.509525 2.594349 5.982473 6.019556 43 H 7.282947 2.558706 4.510522 5.760231 5.363602 44 H 4.017004 2.321359 6.156280 3.364555 2.076250 45 H 3.479554 3.860693 6.737292 2.708459 2.046307 46 H 4.250823 4.676511 5.555057 2.581114 5.148517 47 H 3.533123 4.406340 6.614072 3.918937 5.946967 48 H 4.638949 3.521807 4.906758 3.300455 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500764 6.471946 0.000000 9 N 9.287397 11.430342 7.635264 0.000000 10 C 1.325866 1.359183 5.794297 10.126533 0.000000 11 C 2.214983 1.321862 5.684503 11.445497 2.082910 12 C 2.435397 3.608382 3.357313 10.037925 3.469951 13 C 3.293417 4.373228 2.989100 10.055260 4.260521 14 C 4.620992 5.865566 2.479042 10.060428 5.714426 15 C 5.717992 6.863271 3.164766 10.365360 6.729162 16 C 4.742973 6.427406 1.306278 8.896194 6.003017 17 C 6.059056 8.041752 2.310798 7.761769 7.381176 18 C 5.297720 7.408681 1.378863 6.863922 6.614378 19 C 8.346269 10.538247 6.483471 1.168857 9.265018 20 C 5.706498 7.945903 2.458221 5.400183 6.955411 21 C 6.719958 8.979064 3.740069 4.834820 7.939292 22 C 7.442653 9.716750 4.881710 3.513940 8.567368 23 C 7.290823 9.534212 5.090805 2.593376 8.319173 24 C 6.365201 8.565636 4.240356 3.516737 7.381709 25 C 5.510081 7.725953 2.856604 4.838513 6.650267 26 C 3.982896 4.265906 4.449430 11.414162 4.569260 27 C 4.322983 4.315864 5.233865 11.635063 4.640624 28 C 5.384272 4.837704 6.584267 12.964225 5.447407 29 C 6.076701 5.291972 7.243088 14.025743 6.123206 30 C 5.840712 5.246700 6.703220 13.853083 6.068639 31 C 4.861748 4.751016 5.367127 12.610984 5.339527 32 H 2.099704 2.148291 6.429205 9.878178 1.081275 33 H 3.243546 2.150561 6.154688 12.367701 3.144755 34 H 3.200779 4.968358 2.012482 8.226157 4.325798 35 H 5.110083 6.102825 3.323027 10.952919 6.138105 36 H 6.919369 8.922556 3.353912 7.713993 8.229579 37 H 7.152137 9.361331 4.088021 5.638626 8.398088 38 H 8.325553 10.587774 5.844796 3.492554 9.429619 39 H 6.555059 8.650358 4.876799 3.498225 7.445110 40 H 4.984037 7.099724 2.496033 5.653808 6.091804 41 H 4.113831 4.395214 4.995848 10.857165 4.446656 42 H 7.012064 5.995073 8.319016 15.038509 6.928614 43 H 6.638393 5.922526 7.453039 14.745608 6.841115 44 H 3.266475 3.984243 4.028518 10.922809 4.127459 45 H 2.517622 4.206489 2.733340 9.158301 3.754977 46 H 5.602239 6.890363 2.980249 9.641646 6.602326 47 H 6.636447 7.866811 3.465771 10.535889 7.709807 48 H 6.040905 6.840124 4.172703 11.329829 6.899079 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942202 2.519057 1.500018 2.483476 17 C 7.177898 4.721427 4.803282 3.907214 4.694988 18 C 6.680539 4.343796 4.276257 3.667038 4.352133 19 C 10.469072 8.952014 8.963072 8.922299 9.258461 20 C 7.425759 5.331694 5.298838 4.928902 5.475247 21 C 8.501642 6.435413 6.577511 6.150779 6.751526 22 C 9.391449 7.510969 7.645283 7.348733 7.867763 23 C 9.340715 7.662858 7.663784 7.548577 7.934059 24 C 8.372592 6.763675 6.600574 6.594875 6.884664 25 C 7.366868 5.549452 5.333576 5.230658 5.579880 26 C 3.213245 2.507958 1.520126 2.536086 3.005464 27 C 3.598169 3.566022 2.532628 3.632124 3.685525 28 C 4.223065 4.700041 3.805699 4.783162 4.699490 29 C 4.519752 5.059001 4.347587 5.136258 5.149446 30 C 4.213445 4.376952 3.844194 4.428609 4.684934 31 C 3.562416 3.100903 2.556303 3.123634 3.643045 32 H 3.126492 4.455861 5.186765 6.622506 7.578130 33 H 1.082212 2.864459 3.542008 4.814779 5.840424 34 H 4.337434 2.623764 1.926576 2.516489 3.089393 35 H 4.875241 2.758309 2.165666 1.094319 2.151810 36 H 8.083385 5.667352 5.857292 4.943324 5.702423 37 H 8.794552 6.631583 6.887853 6.321057 7.017833 38 H 10.276044 8.402685 8.622879 8.283895 8.839233 39 H 8.575544 7.190864 6.925862 7.069386 7.238259 40 H 6.728560 5.000564 4.576475 4.597897 4.827598 41 H 3.906815 3.806910 2.728366 3.876959 3.829896 42 H 5.341167 6.103944 5.431002 6.189255 6.121119 43 H 4.865655 5.057776 4.692067 5.101676 5.402064 44 H 2.749262 1.092670 2.188541 2.797926 4.217932 45 H 3.320131 1.092485 2.177765 2.755338 4.174287 46 H 6.013111 4.195693 2.770197 2.163822 1.092430 47 H 6.793394 4.708953 3.504999 2.172422 1.092446 48 H 5.791687 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451193 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950920 3.760988 2.452126 2.425583 25 C 4.153493 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225957 5.763774 10.348183 6.787224 27 C 4.889159 7.252025 6.595572 10.632952 7.434044 28 C 6.143294 8.540045 7.947755 11.980619 8.816127 29 C 6.580807 8.971734 8.571429 13.002296 9.588053 30 C 5.859242 8.171128 7.955770 12.780201 9.103542 31 C 4.508863 6.802345 6.592920 11.518919 7.762115 32 H 6.801739 8.011708 7.152671 9.109155 7.290160 33 H 5.681057 7.553628 7.197137 11.359742 8.091214 34 H 2.504832 4.264016 3.254699 7.161366 3.859983 35 H 2.112744 4.241684 4.322667 9.800967 5.692447 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703996 2.724824 4.581295 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922443 7.179335 6.343256 9.898868 6.998039 42 H 7.647153 10.039744 9.650668 14.029610 10.662658 43 H 6.495648 8.711754 8.641522 13.654634 9.862273 44 H 3.311221 5.000352 4.909755 9.819294 6.040801 45 H 2.550482 3.872251 3.483726 8.061220 4.417804 46 H 2.769448 4.829594 4.198929 8.572240 5.086391 47 H 2.706155 4.528857 4.410086 9.421724 5.580223 48 H 3.436934 5.724632 5.407055 10.238782 6.523285 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135177 9.084578 7.952260 6.727888 27 C 8.790859 9.711105 9.464995 8.220640 7.118760 28 C 10.172862 11.097157 10.833273 9.571433 8.491091 29 C 10.905122 11.928073 11.792976 10.589130 9.429109 30 C 10.354285 11.473501 11.499153 10.390522 9.145212 31 C 8.991322 10.131045 10.212096 9.151719 7.876543 32 H 8.198315 8.665392 8.301354 7.399586 6.855122 33 H 9.182954 10.160188 10.179491 9.207308 8.121688 34 H 5.220252 6.102969 5.918366 4.760075 3.568233 35 H 6.804281 8.074187 8.403870 7.536913 6.159289 36 H 2.896344 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374184 9.180717 8.801673 7.503175 6.501713 42 H 11.984899 12.998833 12.838193 11.615754 10.476041 43 H 11.063168 12.234113 12.345398 11.285972 10.009281 44 H 7.054450 8.212579 8.499075 7.681172 6.430778 45 H 5.433916 6.517344 6.757887 5.972208 4.769766 46 H 6.425301 7.412886 7.310896 6.169690 4.946531 47 H 6.747969 7.903279 8.084958 7.144539 5.844127 48 H 7.818307 8.921421 8.936407 7.832575 6.554008 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537265 5.464238 6.237357 7.004656 7.062278 33 H 3.051222 3.543193 3.909845 3.882646 3.427756 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744682 4.028272 4.983603 5.036539 4.080094 36 H 7.272586 8.323486 9.604782 10.001237 9.152335 37 H 8.399239 9.240585 10.604980 11.222103 10.548898 38 H 10.126301 10.747079 12.133836 12.933720 12.432617 39 H 8.167160 8.252750 9.555728 10.668693 10.610680 40 H 5.880057 6.155105 7.511229 8.503392 8.313022 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756733 4.000300 4.935483 4.990931 4.059582 45 H 3.457067 4.466211 5.687606 6.118060 5.427607 46 H 3.345101 3.699095 4.806615 5.519447 5.288576 47 H 4.009625 4.741222 5.672778 6.003962 5.443987 48 H 2.664966 3.189641 3.957035 4.293469 3.912920 31 32 33 34 35 31 C 0.000000 32 H 6.375514 0.000000 33 H 2.973790 4.159595 0.000000 34 H 4.432874 4.956540 4.914092 0.000000 35 H 2.805894 7.122042 4.717899 3.519251 0.000000 36 H 7.787434 8.815775 8.461063 5.303735 5.182122 37 H 9.167823 8.729556 9.401753 5.771830 6.822208 38 H 11.076201 9.495792 11.042607 7.141199 8.947756 39 H 9.444609 7.359419 9.447164 5.013061 8.073644 40 H 7.098991 6.349360 7.460023 2.717329 5.609436 41 H 3.369717 5.122908 4.128352 3.168997 4.516674 42 H 3.389270 7.760008 4.642376 6.931225 6.044505 43 H 2.136034 7.854402 3.939165 6.555806 4.551339 44 H 2.821319 5.163233 2.714175 3.610497 2.564792 45 H 4.109981 4.602623 3.809674 2.499531 3.088337 46 H 4.285962 7.341193 6.183502 2.652681 3.059901 47 H 4.445720 8.558997 6.763256 3.918254 2.516464 48 H 3.106280 7.785708 5.646364 3.738567 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957509 4.302428 0.000000 40 H 4.794195 4.299041 4.957659 2.474301 0.000000 41 H 8.255259 8.934917 10.239079 7.430298 5.488424 42 H 11.064652 12.305153 14.008914 11.656881 9.532548 43 H 9.639750 11.172558 13.160207 11.560805 9.223195 44 H 5.871951 7.101159 9.046198 8.177889 5.946947 45 H 4.768121 5.600747 7.373701 6.505262 4.387983 46 H 5.851107 6.848709 8.429572 6.410253 4.094327 47 H 5.432427 6.912630 8.817648 7.581221 5.221601 48 H 6.728999 8.089111 9.905004 8.107835 5.730522 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483233 5.988705 4.535306 0.000000 45 H 4.534609 7.173662 6.082565 1.773231 0.000000 46 H 3.530201 6.484322 6.125641 4.746571 4.370152 47 H 4.906260 6.926891 6.029329 4.904034 4.842029 48 H 3.533058 5.199057 4.622403 4.430390 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372066 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6662153988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2259 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3228 381. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 -0.000002215 -0.000000340 2 9 -0.000000923 -0.000000598 0.000000398 3 9 -0.000000075 0.000002723 0.000000333 4 8 0.000000155 0.000000752 -0.000000050 5 7 -0.000001612 0.000000797 0.000000462 6 7 -0.000001203 0.000000755 0.000001150 7 7 -0.000002526 0.000001479 0.000001282 8 7 0.000000780 -0.000000849 -0.000000340 9 7 0.000001998 -0.000000100 -0.000001073 10 6 -0.000001725 0.000001680 0.000001018 11 6 -0.000001665 0.000001168 0.000001198 12 6 -0.000001095 -0.000000215 0.000000511 13 6 -0.000000273 0.000000197 0.000000119 14 6 0.000000220 -0.000000591 -0.000000225 15 6 0.000000910 -0.000000316 -0.000000563 16 6 0.000000055 -0.000000964 -0.000000382 17 6 0.000000480 -0.000002131 -0.000000594 18 6 0.000000608 -0.000001383 -0.000000309 19 6 0.000001864 -0.000000373 -0.000000876 20 6 0.000001002 -0.000001092 -0.000000692 21 6 0.000000897 -0.000001610 -0.000000794 22 6 0.000001168 -0.000001390 -0.000000770 23 6 0.000001508 -0.000000561 -0.000000941 24 6 0.000001457 0.000000033 -0.000000874 25 6 0.000001177 -0.000000244 -0.000000633 26 6 -0.000000498 0.000000748 0.000000161 27 6 -0.000000312 0.000001495 0.000000423 28 6 -0.000000401 0.000001877 0.000000555 29 6 -0.000000902 0.000001634 0.000000545 30 6 -0.000001148 0.000000681 0.000000852 31 6 -0.000000930 0.000000288 0.000000567 32 1 -0.000001852 0.000001940 0.000001243 33 1 -0.000002011 0.000000764 0.000001338 34 1 0.000000282 0.000000404 -0.000000057 35 1 -0.000000110 -0.000001021 -0.000000027 36 1 0.000000535 -0.000002735 -0.000000606 37 1 0.000000757 -0.000002307 -0.000000658 38 1 0.000001227 -0.000001859 -0.000000816 39 1 0.000001705 0.000000642 -0.000000820 40 1 0.000001212 0.000000191 -0.000000627 41 1 0.000000091 0.000001820 0.000000148 42 1 -0.000000941 0.000001928 0.000000683 43 1 -0.000001344 0.000000378 0.000000754 44 1 -0.000001314 -0.000000560 0.000000675 45 1 -0.000000876 -0.000000485 0.000000489 46 1 0.000001270 0.000000103 -0.000000647 47 1 0.000001262 -0.000000863 -0.000000768 48 1 0.000000829 -0.000000016 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002735 RMS 0.000001066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000050 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= 5.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00241 0.00319 0.00384 0.00716 Eigenvalues --- 0.00859 0.00959 0.01204 0.01269 0.01634 Eigenvalues --- 0.01647 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02122 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02237 0.02251 0.02257 0.02269 0.02343 Eigenvalues --- 0.02363 0.02448 0.03333 0.03628 0.04231 Eigenvalues --- 0.04443 0.04646 0.05032 0.05036 0.05312 Eigenvalues --- 0.05548 0.05648 0.05933 0.06606 0.06773 Eigenvalues --- 0.07557 0.08392 0.08797 0.09572 0.12782 Eigenvalues --- 0.15357 0.15551 0.15835 0.15947 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16023 0.16046 0.16172 0.16520 0.16797 Eigenvalues --- 0.19175 0.19486 0.20584 0.22021 0.22146 Eigenvalues --- 0.22751 0.22981 0.23137 0.23425 0.24222 Eigenvalues --- 0.24507 0.24751 0.24863 0.24949 0.25012 Eigenvalues --- 0.25161 0.25308 0.26024 0.26097 0.26450 Eigenvalues --- 0.27933 0.29565 0.29910 0.29964 0.31479 Eigenvalues --- 0.33678 0.33928 0.34330 0.34499 0.34548 Eigenvalues --- 0.34639 0.34899 0.35033 0.35349 0.35399 Eigenvalues --- 0.35428 0.35477 0.35497 0.35526 0.35640 Eigenvalues --- 0.35718 0.36031 0.36556 0.37339 0.38392 Eigenvalues --- 0.38689 0.39651 0.41578 0.42298 0.42349 Eigenvalues --- 0.43066 0.43558 0.45215 0.45447 0.46639 Eigenvalues --- 0.46669 0.46894 0.47042 0.47362 0.47594 Eigenvalues --- 0.47916 0.49339 0.49719 0.50409 0.51638 Eigenvalues --- 0.52055 0.53404 0.53475 0.54804 0.58273 Eigenvalues --- 0.63252 0.66492 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=-1.37686968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.53394175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 -0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 0.00000 0.00000 0.00000 0.00000 2.87262 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 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 -0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 0.00000 0.00000 0.00000 0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 -0.00000 0.00000 -0.00000 -0.00000 2.05182 R37 2.65346 0.00000 0.00000 0.00000 0.00000 2.65346 R38 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 R39 2.65085 0.00000 0.00000 0.00000 0.00000 2.65085 R40 2.61730 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86071 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 -0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 -0.00000 0.00000 0.00000 0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 -0.00000 0.00000 0.00000 0.00000 1.86127 A18 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A21 1.91614 -0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 0.00000 0.00000 -0.00000 -0.00000 1.92775 A23 1.86378 0.00000 0.00000 0.00000 0.00000 1.86378 A24 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A25 1.91192 0.00000 0.00000 0.00000 0.00000 1.91193 A26 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A28 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 -0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88547 -0.00000 0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 -0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 -0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A36 1.89480 0.00000 0.00000 -0.00000 -0.00000 1.89480 A37 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 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0.00000 2.09950 A59 2.08721 -0.00000 0.00000 -0.00000 -0.00000 2.08721 A60 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A61 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A62 2.10043 0.00000 0.00000 0.00000 0.00000 2.10043 A63 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A64 2.07968 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A66 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A67 2.13636 -0.00000 0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A70 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A71 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A72 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A73 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A77 2.12109 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0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D123 -0.01296 0.00000 0.00000 -0.00000 -0.00000 -0.01296 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 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.256264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936792 8.035004 6.704505 2 9 0 -2.023459 10.801042 2.880059 3 9 0 2.345276 9.520313 -0.076656 4 8 0 1.115328 8.395896 4.412800 5 7 0 1.136694 11.175582 5.043783 6 7 0 2.199115 10.906171 5.847122 7 7 0 2.701066 12.568808 4.375630 8 7 0 -0.473038 7.343654 6.499076 9 7 0 3.681921 4.163802 12.059842 10 6 0 3.099425 11.771729 5.401960 11 6 0 1.460943 12.157452 4.175132 12 6 0 -0.068516 10.382251 5.129823 13 6 0 -0.037854 9.165709 4.169815 14 6 0 -1.324463 8.302666 4.377515 15 6 0 -1.316242 7.079948 3.460130 16 6 0 -1.447696 7.873812 5.809630 17 6 0 -2.167957 7.342354 8.069756 18 6 0 -0.856840 7.038218 7.787745 19 6 0 2.910420 4.656287 11.332881 20 6 0 0.107947 6.432739 8.707140 21 6 0 -0.194376 6.255877 10.066597 22 6 0 0.717597 5.674668 10.929423 23 6 0 1.968193 5.255156 10.448109 24 6 0 2.283186 5.431111 9.092535 25 6 0 1.361710 6.012775 8.237652 26 6 0 0.054771 9.653789 2.733159 27 6 0 1.168059 9.345050 1.949947 28 6 0 1.260238 9.832918 0.655112 29 6 0 0.277548 10.631125 0.088811 30 6 0 -0.837529 10.946282 0.858032 31 6 0 -0.927434 10.457420 2.151197 32 1 0 4.083866 11.831625 5.845180 33 1 0 0.766734 12.536247 3.436370 34 1 0 0.999887 7.991245 5.290271 35 1 0 -2.190029 8.926854 4.135197 36 1 0 -2.716633 7.183990 8.986949 37 1 0 -1.151451 6.586360 10.458644 38 1 0 0.474962 5.544661 11.978726 39 1 0 3.249354 5.108232 8.719405 40 1 0 1.603843 6.143074 7.188536 41 1 0 1.959713 8.732686 2.362551 42 1 0 0.387094 10.994924 -0.926181 43 1 0 -1.636705 11.567316 0.469619 44 1 0 -0.929749 11.019781 4.915904 45 1 0 -0.142098 10.036040 6.163384 46 1 0 -0.427858 6.472966 3.649212 47 1 0 -2.201591 6.462190 3.627374 48 1 0 -1.305940 7.385212 2.410559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807445 0.000000 3 F 8.722988 5.428469 0.000000 4 O 4.669243 4.240991 4.788768 0.000000 5 N 5.405046 3.848188 5.515385 2.850483 0.000000 6 N 5.946111 5.161845 6.085483 3.087614 1.358924 7 N 7.600294 5.261451 5.407657 4.464207 2.198810 8 N 2.567149 5.239716 7.478034 2.825361 4.403725 9 N 9.352711 12.683561 13.333169 9.109076 10.240523 10 C 7.217732 5.791905 5.971001 4.038730 2.082305 11 C 6.537000 3.957034 5.080772 3.784870 1.350466 12 C 4.026934 3.009755 5.803167 2.420995 1.445445 13 C 4.013352 2.877570 4.882372 1.407651 2.486558 14 C 2.843612 2.995472 5.898245 2.441826 3.841205 15 C 3.750238 3.831864 5.645436 2.924351 5.029818 16 C 1.744761 4.181216 7.193467 2.965265 4.262310 17 C 1.713120 6.238297 9.564350 5.026255 5.896683 18 C 2.548174 6.293269 8.846646 4.137994 5.349887 19 C 8.187031 11.556443 12.415944 8.068120 9.230388 20 C 3.980984 7.588137 9.575689 4.828059 6.080548 21 C 4.689328 8.697723 10.954083 6.185501 7.155691 22 C 6.064295 9.929016 11.771665 7.073164 8.066998 23 C 6.767644 10.196348 11.362413 6.856864 8.059130 24 C 6.303262 9.272443 10.039895 5.661604 7.120799 25 C 4.991700 7.942964 9.077331 4.513255 6.075032 26 C 5.228911 2.378405 3.627573 2.351227 2.970757 27 C 6.416529 3.629161 2.350250 2.639947 3.594948 28 C 7.579097 4.082930 1.345553 4.025698 4.591126 29 C 7.799950 3.621404 2.353037 4.939130 5.058291 30 C 6.860298 2.348642 3.610717 4.791085 4.633643 31 C 5.535181 1.360363 4.068430 3.679348 3.625387 32 H 8.027603 6.866838 6.590371 4.761110 3.123852 33 H 6.682664 3.332506 4.891728 4.268189 2.138237 34 H 4.183230 4.779613 5.740385 0.973152 3.196792 35 H 2.820354 2.261791 6.217788 3.359220 4.116964 36 H 2.445863 7.131456 10.640970 6.088964 6.806578 37 H 4.402223 8.715440 11.481625 6.705590 7.457700 38 H 6.757165 10.800805 12.831060 8.110663 8.957600 39 H 7.134019 9.711262 9.882029 5.823199 7.401774 40 H 4.942778 7.308691 8.046022 3.608125 5.490385 41 H 6.581419 4.517916 2.592054 2.242751 3.719422 42 H 8.833839 4.509525 2.594350 5.982473 6.019552 43 H 7.282943 2.558706 4.510522 5.760231 5.363597 44 H 4.016990 2.321360 6.156285 3.364555 2.076250 45 H 3.479551 3.860696 6.737291 2.708457 2.046307 46 H 4.250826 4.676514 5.555060 2.581113 5.148519 47 H 3.533129 4.406342 6.614072 3.918936 5.946968 48 H 4.638953 3.521812 4.906757 3.300452 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500774 6.471954 0.000000 9 N 9.287418 11.430368 7.635264 0.000000 10 C 1.325866 1.359183 5.794308 10.126561 0.000000 11 C 2.214983 1.321862 5.684509 11.445515 2.082910 12 C 2.435397 3.608382 3.357315 10.037930 3.469951 13 C 3.293417 4.373228 2.989102 10.055264 4.260522 14 C 4.620994 5.865565 2.479042 10.060428 5.714427 15 C 5.717993 6.863271 3.164764 10.365355 6.729163 16 C 4.742977 6.427408 1.306278 8.896195 6.003022 17 C 6.059060 8.041751 2.310798 7.761769 7.381180 18 C 5.297729 7.408688 1.378863 6.863922 6.614389 19 C 8.346290 10.538271 6.483471 1.168857 9.265045 20 C 5.706511 7.945916 2.458221 5.400183 6.955427 21 C 6.719970 8.979075 3.740068 4.834820 7.939307 22 C 7.442668 9.716765 4.881710 3.513941 8.567387 23 C 7.290842 9.534234 5.090805 2.593376 8.319197 24 C 6.365222 8.565660 4.240356 3.516737 7.381736 25 C 5.510100 7.725973 2.856604 4.838514 6.650290 26 C 3.982893 4.265902 4.449432 11.414166 4.569255 27 C 4.322979 4.315862 5.233867 11.635068 4.640619 28 C 5.384266 4.837699 6.584269 12.964231 5.447400 29 C 6.076694 5.291963 7.243089 14.025748 6.123196 30 C 5.840705 5.246689 6.703221 13.853087 6.068630 31 C 4.861743 4.751007 5.367128 12.610988 5.339519 32 H 2.099704 2.148291 6.429217 9.878213 1.081275 33 H 3.243546 2.150560 6.154691 12.367717 3.144755 34 H 3.200785 4.968366 2.012484 8.226161 4.325806 35 H 5.110084 6.102822 3.323027 10.952920 6.138105 36 H 6.919373 8.922555 3.353912 7.713993 8.229583 37 H 7.152146 9.361337 4.088021 5.638627 8.398098 38 H 8.325567 10.587788 5.844796 3.492554 9.429636 39 H 6.555082 8.650387 4.876799 3.498225 7.445140 40 H 4.984058 7.099746 2.496033 5.653808 6.091829 41 H 4.113828 4.395216 4.995851 10.857170 4.446654 42 H 7.012056 5.995063 8.319017 15.038514 6.928603 43 H 6.638386 5.922513 7.453040 14.745612 6.841104 44 H 3.266475 3.984243 4.028515 10.922811 4.127459 45 H 2.517622 4.206489 2.733341 9.158303 3.754977 46 H 5.602240 6.890365 2.980245 9.641639 6.602329 47 H 6.636449 7.866811 3.465768 10.535882 7.709808 48 H 6.040905 6.840122 4.172701 11.329824 6.899077 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550010 0.000000 14 C 4.760128 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942200 2.519057 1.500018 2.483476 17 C 7.177894 4.721422 4.803281 3.907214 4.694990 18 C 6.680542 4.343796 4.276258 3.667038 4.352132 19 C 10.469089 8.952019 8.963075 8.922299 9.258456 20 C 7.425767 5.331695 5.298839 4.928901 5.475245 21 C 8.501648 6.435412 6.577512 6.150779 6.751524 22 C 9.391459 7.510970 7.645285 7.348733 7.867760 23 C 9.340729 7.662862 7.663787 7.548577 7.934055 24 C 8.372609 6.763680 6.600577 6.594874 6.884659 25 C 7.366883 5.549457 5.333580 5.230658 5.579875 26 C 3.213243 2.507959 1.520126 2.536086 3.005465 27 C 3.598171 3.566022 2.532628 3.632124 3.685525 28 C 4.223065 4.700041 3.805699 4.783162 4.699491 29 C 4.519747 5.059002 4.347587 5.136258 5.149448 30 C 4.213438 4.376953 3.844194 4.428609 4.684936 31 C 3.562410 3.100903 2.556303 3.123634 3.643047 32 H 3.126492 4.455861 5.186765 6.622508 7.578130 33 H 1.082211 2.864459 3.542009 4.814776 5.840424 34 H 4.337440 2.623764 1.926576 2.516487 3.089390 35 H 4.875238 2.758310 2.165666 1.094319 2.151810 36 H 8.083381 5.667346 5.857291 4.943324 5.702425 37 H 8.794554 6.631581 6.887852 6.321057 7.017833 38 H 10.276052 8.402685 8.622880 8.283896 8.839231 39 H 8.575566 7.190872 6.925867 7.069386 7.238253 40 H 6.728578 5.000570 4.576480 4.597896 4.827592 41 H 3.906819 3.806911 2.728366 3.876959 3.829896 42 H 5.341163 6.103944 5.431002 6.189255 6.121120 43 H 4.865646 5.057776 4.692067 5.101676 5.402067 44 H 2.749262 1.092670 2.188541 2.797924 4.217931 45 H 3.320131 1.092485 2.177765 2.755341 4.174288 46 H 6.013113 4.195693 2.770198 2.163822 1.092430 47 H 6.793394 4.708953 3.504999 2.172422 1.092446 48 H 5.791686 4.231768 2.805921 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498815 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950920 3.760988 2.452127 2.425583 25 C 4.153494 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225955 5.763774 10.348187 6.787226 27 C 4.889159 7.252024 6.595573 10.632957 7.434047 28 C 6.143294 8.540045 7.947756 11.980624 8.816129 29 C 6.580806 8.971732 8.571429 13.002300 9.588055 30 C 5.859241 8.171126 7.955770 12.780205 9.103543 31 C 4.508862 6.802343 6.592920 11.518922 7.762116 32 H 6.801744 8.011715 7.152684 9.109188 7.290179 33 H 5.681053 7.553621 7.197137 11.359755 8.091219 34 H 2.504833 4.264016 3.254700 7.161370 3.859986 35 H 2.112743 4.241683 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703997 2.724824 4.581296 2.162741 38 H 6.868719 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922444 7.179336 6.343258 9.898873 6.998042 42 H 7.647153 10.039742 9.650669 14.029615 10.662660 43 H 6.495647 8.711751 8.641522 13.654638 9.862274 44 H 3.311215 5.000341 4.909749 9.819295 6.040798 45 H 2.550482 3.872248 3.483726 8.061222 4.417804 46 H 2.769448 4.829595 4.198927 8.572233 5.086387 47 H 2.706155 4.528860 4.410085 9.421719 5.580220 48 H 3.436934 5.724633 5.407054 10.238777 6.523282 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086235 9.135179 9.084581 7.952264 6.727891 27 C 8.790860 9.711108 9.464999 8.220644 7.118764 28 C 10.172864 11.097160 10.833277 9.571438 8.491095 29 C 10.905123 11.928075 11.792980 10.589135 9.429113 30 C 10.354285 11.473503 11.499156 10.390526 9.145214 31 C 8.991323 10.131046 10.212098 9.151723 7.876546 32 H 8.198334 8.665415 8.301384 7.399617 6.855149 33 H 9.182956 10.160193 10.179503 9.207322 8.121699 34 H 5.220254 6.102971 5.918369 4.760079 3.568237 35 H 6.804282 8.074188 8.403870 7.536914 6.159290 36 H 2.896344 4.224357 5.272854 5.299237 4.308836 37 H 1.085777 2.132172 3.391814 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374186 9.180720 8.801678 7.503180 6.501718 42 H 11.984900 12.998835 12.838196 11.615759 10.476045 43 H 11.063168 12.234114 12.345401 11.285975 10.009284 44 H 7.054445 8.212576 8.499075 7.681174 6.430778 45 H 5.433915 6.517344 6.757888 5.972210 4.769768 46 H 6.425298 7.412881 7.310890 6.169682 4.946525 47 H 6.747967 7.903276 8.084952 7.144532 5.844121 48 H 7.818305 8.921419 8.936403 7.832570 6.554003 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537260 5.464231 6.237347 7.004644 7.062267 33 H 3.051223 3.543198 3.909850 3.882646 3.427751 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744681 4.028270 4.983601 5.036537 4.080093 36 H 7.272584 8.323486 9.604781 10.001235 9.152331 37 H 8.399239 9.240586 10.604980 11.222102 10.548896 38 H 10.126303 10.747081 12.133838 12.933722 12.432618 39 H 8.167165 8.252756 9.555734 10.668699 10.610685 40 H 5.880062 6.155110 7.511234 8.503397 8.313026 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147820 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756736 4.000303 4.935487 4.990936 4.059585 45 H 3.457068 4.466210 5.687606 6.118060 5.427608 46 H 3.345104 3.699098 4.806618 5.519451 5.288580 47 H 4.009626 4.741222 5.672778 6.003963 5.443988 48 H 2.664967 3.189640 3.957035 4.293471 3.912923 31 32 33 34 35 31 C 0.000000 32 H 6.375506 0.000000 33 H 2.973785 4.159594 0.000000 34 H 4.432873 4.956548 4.914097 0.000000 35 H 2.805892 7.122043 4.717894 3.519250 0.000000 36 H 7.787431 8.815782 8.461054 5.303735 5.182122 37 H 9.167821 8.729570 9.401751 5.771831 6.822209 38 H 11.076201 9.495814 11.042611 7.141201 8.947757 39 H 9.444613 7.359456 9.447183 5.013066 8.073644 40 H 7.098994 6.349388 7.460038 2.717335 5.609436 41 H 3.369717 5.122904 4.128360 3.168997 4.516673 42 H 3.389270 7.759995 4.642376 6.931225 6.044503 43 H 2.136034 7.854390 3.939157 6.555806 4.551337 44 H 2.821322 5.163233 2.714174 3.610496 2.564791 45 H 4.109982 4.602624 3.809674 2.499529 3.088342 46 H 4.285965 7.341195 6.183504 2.652677 3.059901 47 H 4.445721 8.558999 6.763254 3.918251 2.516464 48 H 3.106283 7.785706 5.646364 3.738563 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794195 4.299041 4.957660 2.474301 0.000000 41 H 8.255260 8.934918 10.239082 7.430305 5.488430 42 H 11.064650 12.305153 14.008916 11.656887 9.532553 43 H 9.639746 11.172556 13.160208 11.560809 9.223199 44 H 5.871938 7.101151 9.046193 8.177893 5.946950 45 H 4.768117 5.600745 7.373700 6.505266 4.387987 46 H 5.851109 6.848708 8.429569 6.410245 4.094319 47 H 5.432431 6.912630 8.817646 7.581213 5.221593 48 H 6.729001 8.089110 9.905002 8.107829 5.730516 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483236 5.988710 4.535309 0.000000 45 H 4.534608 7.173662 6.082567 1.773231 0.000000 46 H 3.530202 6.484325 6.125645 4.746570 4.370150 47 H 4.906259 6.926892 6.029331 4.904032 4.842031 48 H 3.533055 5.199059 4.622407 4.430391 4.739738 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372068 0.0717520 0.0647782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6660328724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= -0.000006 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2230 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2048 714. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 -0.000002179 -0.000000367 2 9 -0.000001195 -0.000000513 0.000000599 3 9 -0.000000285 0.000002776 0.000000485 4 8 0.000000146 0.000000720 0.000000056 5 7 -0.000001465 0.000000411 0.000000985 6 7 -0.000001353 0.000001023 0.000000675 7 7 -0.000001972 0.000001727 0.000001392 8 7 0.000000524 -0.000000707 -0.000000474 9 7 0.000001974 -0.000000083 -0.000001091 10 6 -0.000001842 0.000001470 0.000001196 11 6 -0.000002002 0.000000914 0.000001177 12 6 -0.000000954 -0.000000108 0.000000541 13 6 -0.000000295 0.000000189 0.000000223 14 6 0.000000206 -0.000000598 -0.000000138 15 6 0.000000942 -0.000000331 -0.000000503 16 6 0.000000426 -0.000001170 -0.000000236 17 6 0.000000482 -0.000002171 -0.000000486 18 6 0.000000680 -0.000001322 -0.000000606 19 6 0.000001727 -0.000000284 -0.000001019 20 6 0.000000929 -0.000001083 -0.000000608 21 6 0.000001010 -0.000001688 -0.000000649 22 6 0.000001279 -0.000001420 -0.000000857 23 6 0.000001463 -0.000000564 -0.000000817 24 6 0.000001488 -0.000000014 -0.000000716 25 6 0.000001229 -0.000000252 -0.000000712 26 6 -0.000000409 0.000000576 0.000000415 27 6 -0.000000146 0.000001492 0.000000201 28 6 -0.000000456 0.000001984 0.000000386 29 6 -0.000000760 0.000001503 0.000000658 30 6 -0.000000955 0.000000721 0.000000485 31 6 -0.000000878 0.000000302 0.000000474 32 1 -0.000001859 0.000001977 0.000001210 33 1 -0.000002185 0.000000891 0.000001104 34 1 0.000000329 0.000000429 -0.000000148 35 1 -0.000000171 -0.000000990 -0.000000058 36 1 0.000000505 -0.000002733 -0.000000573 37 1 0.000000751 -0.000002299 -0.000000674 38 1 0.000001241 -0.000001844 -0.000000913 39 1 0.000001673 0.000000659 -0.000000824 40 1 0.000001205 0.000000197 -0.000000622 41 1 0.000000078 0.000001817 0.000000179 42 1 -0.000000971 0.000001906 0.000000780 43 1 -0.000001380 0.000000388 0.000000779 44 1 -0.000001386 -0.000000507 0.000000633 45 1 -0.000000879 -0.000000468 0.000000356 46 1 0.000001240 0.000000123 -0.000000659 47 1 0.000001257 -0.000000865 -0.000000773 48 1 0.000000828 0.000000001 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002776 RMS 0.000001063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000033 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= -2.05D-11 DEPred=-1.26D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00238 0.00320 0.00391 0.00709 Eigenvalues --- 0.00858 0.00959 0.01204 0.01268 0.01634 Eigenvalues --- 0.01644 0.01805 0.01883 0.02041 0.02047 Eigenvalues --- 0.02123 0.02131 0.02156 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02237 0.02251 0.02257 0.02269 0.02343 Eigenvalues --- 0.02363 0.02448 0.03331 0.03631 0.04234 Eigenvalues --- 0.04430 0.04647 0.05032 0.05034 0.05316 Eigenvalues --- 0.05548 0.05648 0.05935 0.06606 0.06773 Eigenvalues --- 0.07565 0.08391 0.08794 0.09570 0.12782 Eigenvalues --- 0.15377 0.15544 0.15837 0.15949 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16023 0.16047 0.16175 0.16520 0.16780 Eigenvalues --- 0.19171 0.19476 0.20595 0.22018 0.22147 Eigenvalues --- 0.22762 0.22984 0.23126 0.23423 0.24217 Eigenvalues --- 0.24508 0.24746 0.24856 0.24948 0.25013 Eigenvalues --- 0.25160 0.25302 0.26013 0.26098 0.26450 Eigenvalues --- 0.27953 0.29563 0.29909 0.29960 0.31453 Eigenvalues --- 0.33683 0.33919 0.34342 0.34498 0.34548 Eigenvalues --- 0.34635 0.34897 0.35032 0.35350 0.35397 Eigenvalues --- 0.35430 0.35479 0.35494 0.35529 0.35643 Eigenvalues --- 0.35750 0.36030 0.36558 0.37353 0.38391 Eigenvalues --- 0.38667 0.39689 0.41587 0.42271 0.42360 Eigenvalues --- 0.43104 0.43561 0.45207 0.45418 0.46631 Eigenvalues --- 0.46666 0.46887 0.47047 0.47380 0.47580 Eigenvalues --- 0.47902 0.49324 0.49719 0.50353 0.51575 Eigenvalues --- 0.52013 0.53407 0.53421 0.54782 0.58298 Eigenvalues --- 0.63332 0.66499 1.22667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.38938291D-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= 1.53413287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R18 2.92909 -0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R20 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R21 2.95387 -0.00000 0.00000 -0.00000 -0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 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0.00000 0.00000 1.86071 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 0.00000 0.00000 0.00000 0.00000 1.77519 A7 1.77930 -0.00000 0.00000 -0.00000 -0.00000 1.77930 A8 1.95572 -0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A11 2.14585 -0.00000 0.00000 -0.00000 -0.00000 2.14585 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 1.95779 -0.00000 0.00000 -0.00000 -0.00000 1.95779 A16 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A17 1.86127 0.00000 0.00000 -0.00000 -0.00000 1.86127 A18 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A21 1.91614 0.00000 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-0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12637 -0.00000 0.00000 0.00000 0.00000 3.12637 D122 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.667294D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936796 8.034997 6.704503 2 9 0 -2.023459 10.801044 2.880058 3 9 0 2.345275 9.520311 -0.076655 4 8 0 1.115325 8.395895 4.412799 5 7 0 1.136696 11.175578 5.043785 6 7 0 2.199113 10.906164 5.847128 7 7 0 2.701074 12.568800 4.375638 8 7 0 -0.473039 7.343655 6.499075 9 7 0 3.681927 4.163814 12.059841 10 6 0 3.099428 11.771720 5.401970 11 6 0 1.460950 12.157446 4.175136 12 6 0 -0.068517 10.382251 5.129822 13 6 0 -0.037856 9.165709 4.169814 14 6 0 -1.324466 8.302667 4.377515 15 6 0 -1.316247 7.079950 3.460128 16 6 0 -1.447698 7.873811 5.809629 17 6 0 -2.167960 7.342348 8.069753 18 6 0 -0.856842 7.038217 7.787744 19 6 0 2.910425 4.656297 11.332880 20 6 0 0.107947 6.432740 8.707138 21 6 0 -0.194377 6.255875 10.066595 22 6 0 0.717598 5.674669 10.929421 23 6 0 1.968197 5.255162 10.448108 24 6 0 2.283190 5.431121 9.092535 25 6 0 1.361712 6.012781 8.237651 26 6 0 0.054770 9.653789 2.733158 27 6 0 1.168058 9.345049 1.949947 28 6 0 1.260237 9.832917 0.655112 29 6 0 0.277547 10.631125 0.088811 30 6 0 -0.837529 10.946283 0.858031 31 6 0 -0.927434 10.457420 2.151197 32 1 0 4.083867 11.831612 5.845193 33 1 0 0.766745 12.536243 3.436370 34 1 0 0.999885 7.991244 5.290271 35 1 0 -2.190031 8.926857 4.135198 36 1 0 -2.716635 7.183981 8.986946 37 1 0 -1.151453 6.586354 10.458641 38 1 0 0.474963 5.544659 11.978724 39 1 0 3.249360 5.108246 8.719405 40 1 0 1.603846 6.143083 7.188536 41 1 0 1.959711 8.732684 2.362551 42 1 0 0.387094 10.994923 -0.926181 43 1 0 -1.636704 11.567317 0.469618 44 1 0 -0.929747 11.019784 4.915900 45 1 0 -0.142103 10.036041 6.163383 46 1 0 -0.427863 6.472968 3.649209 47 1 0 -2.201596 6.462193 3.627372 48 1 0 -1.305946 7.385216 2.410557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807450 0.000000 3 F 8.722989 5.428469 0.000000 4 O 4.669243 4.240991 4.788767 0.000000 5 N 5.405050 3.848191 5.515386 2.850481 0.000000 6 N 5.946112 5.161848 6.085488 3.087612 1.358924 7 N 7.600299 5.261458 5.407661 4.464204 2.198810 8 N 2.567149 5.239716 7.478032 2.825359 4.403720 9 N 9.352711 12.683559 13.333163 9.109073 10.240511 10 C 7.217734 5.791910 5.971007 4.038727 2.082305 11 C 6.537007 3.957040 5.080772 3.784866 1.350466 12 C 4.026939 3.009755 5.803167 2.420995 1.445445 13 C 4.013354 2.877571 4.882372 1.407651 2.486558 14 C 2.843611 2.995472 5.898245 2.441827 3.841205 15 C 3.750235 3.831862 5.645435 2.924352 5.029818 16 C 1.744761 4.181218 7.193466 2.965265 4.262309 17 C 1.713120 6.238300 9.564350 5.026254 5.896684 18 C 2.548174 6.293270 8.846644 4.137992 5.349884 19 C 8.187031 11.556441 12.415938 8.068116 9.230377 20 C 3.980984 7.588137 9.575686 4.828057 6.080542 21 C 4.689328 8.697724 10.954081 6.185500 7.155686 22 C 6.064295 9.929016 11.771662 7.073162 8.066992 23 C 6.767644 10.196347 11.362408 6.856861 8.059120 24 C 6.303262 9.272441 10.039889 5.661600 7.120787 25 C 4.991700 7.942962 9.077326 4.513250 6.075021 26 C 5.228913 2.378405 3.627573 2.351227 2.970758 27 C 6.416531 3.629161 2.350250 2.639946 3.594949 28 C 7.579098 4.082930 1.345553 4.025698 4.591128 29 C 7.799953 3.621404 2.353037 4.939129 5.058294 30 C 6.860302 2.348642 3.610717 4.791085 4.633647 31 C 5.535184 1.360363 4.068430 3.679348 3.625390 32 H 8.027603 6.866843 6.590379 4.761108 3.123852 33 H 6.682673 3.332513 4.891723 4.268186 2.138237 34 H 4.183231 4.779614 5.740385 0.973152 3.196788 35 H 2.820354 2.261791 6.217789 3.359221 4.116964 36 H 2.445863 7.131460 10.640970 6.088963 6.806580 37 H 4.402223 8.715442 11.481624 6.705589 7.457698 38 H 6.757165 10.800806 12.831057 8.110661 8.957595 39 H 7.134019 9.711258 9.882022 5.823194 7.401760 40 H 4.942778 7.308688 8.046017 3.608120 5.490372 41 H 6.581420 4.517916 2.592054 2.242751 3.719422 42 H 8.833841 4.509525 2.594349 5.982473 6.019555 43 H 7.282947 2.558706 4.510522 5.760231 5.363601 44 H 4.017001 2.321359 6.156282 3.364555 2.076250 45 H 3.479554 3.860694 6.737292 2.708458 2.046307 46 H 4.250824 4.676512 5.555057 2.581114 5.148518 47 H 3.533124 4.406341 6.614072 3.918937 5.946968 48 H 4.638950 3.521808 4.906758 3.300454 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500766 6.471948 0.000000 9 N 9.287401 11.430347 7.635264 0.000000 10 C 1.325866 1.359183 5.794300 10.126539 0.000000 11 C 2.214983 1.321862 5.684505 11.445500 2.082910 12 C 2.435397 3.608383 3.357314 10.037926 3.469951 13 C 3.293417 4.373228 2.989100 10.055260 4.260522 14 C 4.620992 5.865566 2.479042 10.060428 5.714427 15 C 5.717992 6.863271 3.164766 10.365359 6.729163 16 C 4.742974 6.427407 1.306278 8.896195 6.003019 17 C 6.059057 8.041752 2.310798 7.761769 7.381177 18 C 5.297722 7.408682 1.378863 6.863922 6.614381 19 C 8.346273 10.538252 6.483471 1.168857 9.265024 20 C 5.706501 7.945906 2.458221 5.400183 6.955415 21 C 6.719961 8.979066 3.740069 4.834820 7.939295 22 C 7.442656 9.716753 4.881710 3.513940 8.567372 23 C 7.290827 9.534217 5.090804 2.593376 8.319177 24 C 6.365205 8.565641 4.240356 3.516737 7.381715 25 C 5.510085 7.725957 2.856604 4.838513 6.650272 26 C 3.982896 4.265906 4.449430 11.414162 4.569259 27 C 4.322983 4.315864 5.233865 11.635064 4.640623 28 C 5.384271 4.837704 6.584267 12.964226 5.447406 29 C 6.076700 5.291971 7.243088 14.025743 6.123203 30 C 5.840710 5.246697 6.703220 13.853083 6.068637 31 C 4.861746 4.751014 5.367127 12.610984 5.339525 32 H 2.099704 2.148291 6.429208 9.878185 1.081275 33 H 3.243546 2.150561 6.154689 12.367704 3.144755 34 H 3.200780 4.968361 2.012482 8.226157 4.325801 35 H 5.110083 6.102825 3.323027 10.952919 6.138105 36 H 6.919370 8.922556 3.353912 7.713993 8.229580 37 H 7.152139 9.361332 4.088021 5.638626 8.398091 38 H 8.325556 10.587777 5.844796 3.492554 9.429623 39 H 6.555063 8.650364 4.876799 3.498225 7.445115 40 H 4.984040 7.099728 2.496033 5.653808 6.091809 41 H 4.113831 4.395215 4.995848 10.857165 4.446656 42 H 7.012062 5.995071 8.319016 15.038509 6.928612 43 H 6.638391 5.922523 7.453039 14.745609 6.841112 44 H 3.266475 3.984243 4.028517 10.922809 4.127459 45 H 2.517622 4.206489 2.733340 9.158301 3.754977 46 H 5.602239 6.890364 2.980248 9.641644 6.602327 47 H 6.636448 7.866812 3.465770 10.535887 7.709807 48 H 6.040905 6.840124 4.172702 11.329828 6.899079 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942201 2.519058 1.500018 2.483476 17 C 7.177897 4.721426 4.803282 3.907214 4.694989 18 C 6.680540 4.343796 4.276257 3.667038 4.352132 19 C 10.469075 8.952015 8.963072 8.922299 9.258460 20 C 7.425761 5.331694 5.298838 4.928901 5.475247 21 C 8.501643 6.435413 6.577511 6.150779 6.751526 22 C 9.391451 7.510969 7.645283 7.348733 7.867762 23 C 9.340718 7.662858 7.663784 7.548577 7.934058 24 C 8.372595 6.763675 6.600574 6.594874 6.884663 25 C 7.366871 5.549452 5.333577 5.230658 5.579879 26 C 3.213245 2.507958 1.520126 2.536086 3.005465 27 C 3.598170 3.566022 2.532628 3.632124 3.685524 28 C 4.223066 4.700041 3.805699 4.783162 4.699490 29 C 4.519751 5.059001 4.347587 5.136258 5.149446 30 C 4.213444 4.376953 3.844194 4.428609 4.684934 31 C 3.562415 3.100903 2.556303 3.123634 3.643046 32 H 3.126492 4.455861 5.186765 6.622507 7.578130 33 H 1.082212 2.864459 3.542009 4.814778 5.840425 34 H 4.337436 2.623764 1.926576 2.516488 3.089392 35 H 4.875241 2.758309 2.165666 1.094319 2.151810 36 H 8.083385 5.667351 5.857292 4.943324 5.702423 37 H 8.794553 6.631583 6.887853 6.321057 7.017833 38 H 10.276045 8.402685 8.622879 8.283895 8.839232 39 H 8.575548 7.190865 6.925862 7.069386 7.238258 40 H 6.728563 5.000564 4.576476 4.597896 4.827596 41 H 3.906817 3.806910 2.728366 3.876959 3.829896 42 H 5.341167 6.103944 5.431002 6.189255 6.121119 43 H 4.865653 5.057776 4.692067 5.101676 5.402065 44 H 2.749262 1.092670 2.188541 2.797926 4.217932 45 H 3.320131 1.092485 2.177765 2.755339 4.174287 46 H 6.013112 4.195693 2.770197 2.163822 1.092430 47 H 6.793394 4.708953 3.504999 2.172422 1.092446 48 H 5.791687 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231330 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950920 3.760988 2.452126 2.425583 25 C 4.153493 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225956 5.763774 10.348184 6.787224 27 C 4.889159 7.252025 6.595572 10.632953 7.434044 28 C 6.143294 8.540045 7.947755 11.980619 8.816127 29 C 6.580807 8.971733 8.571429 13.002296 9.588053 30 C 5.859242 8.171128 7.955770 12.780201 9.103542 31 C 4.508863 6.802345 6.592920 11.518920 7.762115 32 H 6.801740 8.011710 7.152674 9.109162 7.290164 33 H 5.681056 7.553627 7.197137 11.359744 8.091215 34 H 2.504833 4.264016 3.254699 7.161366 3.859983 35 H 2.112744 4.241684 4.322667 9.800968 5.692448 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703997 2.724824 4.581296 2.162741 38 H 6.868719 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592741 2.151225 41 H 4.922443 7.179335 6.343256 9.898868 6.998039 42 H 7.647153 10.039743 9.650668 14.029611 10.662658 43 H 6.495648 8.711754 8.641522 13.654635 9.862273 44 H 3.311219 5.000349 4.909753 9.819293 6.040800 45 H 2.550482 3.872251 3.483726 8.061220 4.417804 46 H 2.769448 4.829594 4.198929 8.572238 5.086390 47 H 2.706155 4.528858 4.410086 9.421723 5.580222 48 H 3.436934 5.724632 5.407055 10.238781 6.523284 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135177 9.084578 7.952260 6.727888 27 C 8.790859 9.711105 9.464995 8.220640 7.118760 28 C 10.172862 11.097158 10.833273 9.571433 8.491091 29 C 10.905122 11.928073 11.792976 10.589130 9.429109 30 C 10.354285 11.473502 11.499153 10.390522 9.145212 31 C 8.991322 10.131045 10.212096 9.151719 7.876543 32 H 8.198320 8.665397 8.301360 7.399592 6.855128 33 H 9.182954 10.160189 10.179494 9.207311 8.121690 34 H 5.220252 6.102969 5.918366 4.760075 3.568233 35 H 6.804281 8.074188 8.403870 7.536913 6.159289 36 H 2.896344 4.224357 5.272854 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374184 9.180717 8.801673 7.503175 6.501713 42 H 11.984899 12.998833 12.838193 11.615754 10.476042 43 H 11.063168 12.234113 12.345399 11.285972 10.009281 44 H 7.054449 8.212578 8.499074 7.681172 6.430777 45 H 5.433916 6.517344 6.757886 5.972207 4.769766 46 H 6.425301 7.412884 7.310895 6.169688 4.946530 47 H 6.747969 7.903278 8.084957 7.144537 5.844126 48 H 7.818306 8.921421 8.936406 7.832574 6.554007 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827965 2.431219 1.386908 0.000000 30 C 2.445985 2.789016 2.383566 1.390834 0.000000 31 C 1.396148 2.380957 2.722899 2.394909 1.385405 32 H 5.537264 5.464236 6.237355 7.004653 7.062275 33 H 3.051223 3.543195 3.909847 3.882647 3.427755 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744682 4.028272 4.983603 5.036539 4.080094 36 H 7.272586 8.323486 9.604782 10.001237 9.152334 37 H 8.399239 9.240585 10.604980 11.222103 10.548898 38 H 10.126302 10.747079 12.133836 12.933720 12.432618 39 H 8.167161 8.252750 9.555728 10.668693 10.610680 40 H 5.880058 6.155105 7.511229 8.503392 8.313022 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756734 4.000301 4.935484 4.990933 4.059583 45 H 3.457068 4.466210 5.687606 6.118060 5.427607 46 H 3.345102 3.699095 4.806616 5.519448 5.288577 47 H 4.009625 4.741222 5.672777 6.003962 5.443987 48 H 2.664966 3.189640 3.957035 4.293469 3.912921 31 32 33 34 35 31 C 0.000000 32 H 6.375512 0.000000 33 H 2.973789 4.159594 0.000000 34 H 4.432874 4.956542 4.914094 0.000000 35 H 2.805893 7.122042 4.717898 3.519251 0.000000 36 H 7.787433 8.815777 8.461061 5.303735 5.182122 37 H 9.167823 8.729560 9.401753 5.771830 6.822209 38 H 11.076201 9.495797 11.042608 7.141199 8.947757 39 H 9.444609 7.359426 9.447168 5.013061 8.073644 40 H 7.098991 6.349365 7.460026 2.717330 5.609436 41 H 3.369717 5.122908 4.128355 3.168997 4.516674 42 H 3.389270 7.760005 4.642377 6.931225 6.044505 43 H 2.136034 7.854399 3.939163 6.555806 4.551338 44 H 2.821320 5.163233 2.714175 3.610497 2.564792 45 H 4.109981 4.602623 3.809674 2.499530 3.088339 46 H 4.285962 7.341194 6.183503 2.652680 3.059901 47 H 4.445720 8.558998 6.763256 3.918254 2.516464 48 H 3.106281 7.785708 5.646364 3.738566 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957509 4.302429 0.000000 40 H 4.794195 4.299041 4.957659 2.474301 0.000000 41 H 8.255259 8.934917 10.239079 7.430299 5.488424 42 H 11.064652 12.305153 14.008914 11.656881 9.532548 43 H 9.639750 11.172558 13.160208 11.560805 9.223196 44 H 5.871948 7.101157 9.046197 8.177889 5.946947 45 H 4.768121 5.600747 7.373701 6.505262 4.387983 46 H 5.851107 6.848709 8.429571 6.410252 4.094326 47 H 5.432428 6.912630 8.817647 7.581220 5.221600 48 H 6.728999 8.089110 9.905004 8.107834 5.730521 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483234 5.988707 4.535307 0.000000 45 H 4.534609 7.173662 6.082566 1.773231 0.000000 46 H 3.530201 6.484322 6.125642 4.746571 4.370151 47 H 4.906259 6.926891 6.029329 4.904033 4.842030 48 H 3.533057 5.199057 4.622404 4.430390 4.739737 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372066 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6661783000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000005 -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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2032 89. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1274 221. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000002139 -0.000000369 2 9 -0.000001232 -0.000000503 0.000000592 3 9 -0.000000293 0.000002776 0.000000499 4 8 0.000000108 0.000000745 0.000000053 5 7 -0.000001160 0.000000295 0.000001233 6 7 -0.000001572 0.000001134 0.000000489 7 7 -0.000001714 0.000001841 0.000001335 8 7 0.000000453 -0.000000719 -0.000000343 9 7 0.000001926 -0.000000050 -0.000001136 10 6 -0.000001936 0.000001350 0.000001293 11 6 -0.000002327 0.000000828 0.000001141 12 6 -0.000000890 -0.000000010 0.000000540 13 6 -0.000000246 0.000000156 0.000000240 14 6 0.000000179 -0.000000632 -0.000000162 15 6 0.000000920 -0.000000338 -0.000000531 16 6 0.000000550 -0.000001165 -0.000000224 17 6 0.000000528 -0.000002185 -0.000000456 18 6 0.000000761 -0.000001329 -0.000000699 19 6 0.000001998 -0.000000453 -0.000000777 20 6 0.000000885 -0.000001072 -0.000000606 21 6 0.000000974 -0.000001667 -0.000000705 22 6 0.000001136 -0.000001369 -0.000000809 23 6 0.000001372 -0.000000519 -0.000000881 24 6 0.000001528 0.000000013 -0.000000883 25 6 0.000001180 -0.000000216 -0.000000744 26 6 -0.000000408 0.000000559 0.000000442 27 6 -0.000000123 0.000001493 0.000000157 28 6 -0.000000438 0.000001988 0.000000351 29 6 -0.000000760 0.000001490 0.000000699 30 6 -0.000000956 0.000000736 0.000000459 31 6 -0.000000858 0.000000311 0.000000411 32 1 -0.000001848 0.000001996 0.000001189 33 1 -0.000002162 0.000000922 0.000001098 34 1 0.000000288 0.000000449 -0.000000173 35 1 -0.000000155 -0.000000990 -0.000000058 36 1 0.000000499 -0.000002734 -0.000000580 37 1 0.000000755 -0.000002303 -0.000000674 38 1 0.000001242 -0.000001856 -0.000000859 39 1 0.000001721 0.000000634 -0.000000828 40 1 0.000001210 0.000000181 -0.000000600 41 1 0.000000068 0.000001817 0.000000186 42 1 -0.000000979 0.000001911 0.000000775 43 1 -0.000001390 0.000000388 0.000000794 44 1 -0.000001360 -0.000000552 0.000000652 45 1 -0.000000895 -0.000000461 0.000000366 46 1 0.000001261 0.000000112 -0.000000655 47 1 0.000001259 -0.000000864 -0.000000776 48 1 0.000000827 -0.000000001 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002776 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000054 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00238 0.00320 0.00390 0.00706 Eigenvalues --- 0.00861 0.00959 0.01204 0.01269 0.01634 Eigenvalues --- 0.01647 0.01805 0.01883 0.02040 0.02047 Eigenvalues --- 0.02123 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02182 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02237 0.02250 0.02257 0.02269 0.02342 Eigenvalues --- 0.02363 0.02448 0.03332 0.03630 0.04234 Eigenvalues --- 0.04429 0.04642 0.05030 0.05034 0.05316 Eigenvalues --- 0.05546 0.05648 0.05935 0.06605 0.06775 Eigenvalues --- 0.07568 0.08391 0.08797 0.09567 0.12782 Eigenvalues --- 0.15359 0.15555 0.15841 0.15958 0.15995 Eigenvalues --- 0.15998 0.16003 0.16007 0.16008 0.16014 Eigenvalues --- 0.16024 0.16051 0.16174 0.16529 0.16764 Eigenvalues --- 0.19178 0.19468 0.20589 0.22013 0.22136 Eigenvalues --- 0.22767 0.22978 0.23111 0.23430 0.24221 Eigenvalues --- 0.24516 0.24739 0.24861 0.24935 0.25011 Eigenvalues --- 0.25164 0.25303 0.26003 0.26101 0.26485 Eigenvalues --- 0.27940 0.29566 0.29912 0.29967 0.31474 Eigenvalues --- 0.33710 0.33914 0.34355 0.34501 0.34547 Eigenvalues --- 0.34634 0.34895 0.35023 0.35347 0.35396 Eigenvalues --- 0.35430 0.35484 0.35499 0.35536 0.35640 Eigenvalues --- 0.35762 0.36032 0.36580 0.37356 0.38414 Eigenvalues --- 0.38658 0.39743 0.41591 0.42284 0.42425 Eigenvalues --- 0.43066 0.43668 0.45183 0.45349 0.46629 Eigenvalues --- 0.46660 0.46886 0.47024 0.47379 0.47553 Eigenvalues --- 0.47894 0.49319 0.49729 0.50350 0.51086 Eigenvalues --- 0.52021 0.53404 0.53420 0.54807 0.58379 Eigenvalues --- 0.63564 0.66683 1.22746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.54550945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.52788544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 0.00000 0.00000 0.00000 0.00000 3.29712 R2 3.23733 0.00000 0.00000 0.00000 0.00000 3.23733 R3 2.57071 0.00000 0.00000 0.00000 0.00000 2.57071 R4 2.54273 -0.00000 0.00000 -0.00000 -0.00000 2.54273 R5 2.66007 -0.00000 0.00000 -0.00000 -0.00000 2.66007 R6 1.83899 -0.00000 0.00000 -0.00000 -0.00000 1.83899 R7 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R8 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 -0.00000 0.00000 -0.00000 -0.00000 2.73149 R10 2.50552 -0.00000 0.00000 -0.00000 -0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 0.00000 0.00000 0.00000 0.00000 2.49796 R13 2.46851 -0.00000 0.00000 -0.00000 -0.00000 2.46851 R14 2.60567 -0.00000 0.00000 -0.00000 -0.00000 2.60567 R15 2.20882 -0.00000 0.00000 -0.00000 -0.00000 2.20882 R16 2.04331 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0.00396 D84 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D87 -3.12754 0.00000 0.00000 0.00000 0.00000 -3.12754 D88 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D89 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D90 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D91 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D92 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D93 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D94 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D99 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D100 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D101 -3.10497 0.00000 0.00000 0.00000 0.00000 -3.10497 D102 0.02631 0.00000 0.00000 0.00000 0.00000 0.02631 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 -0.00000 -0.00000 -0.02211 D106 3.10394 -0.00000 0.00000 -0.00000 -0.00000 3.10394 D107 -3.12642 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D108 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D113 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D121 3.12637 0.00000 0.00000 0.00000 0.00000 3.12637 D122 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D123 -0.01296 0.00000 0.00000 0.00000 0.00000 -0.01296 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 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.049597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936798 8.034993 6.704502 2 9 0 -2.023461 10.801044 2.880056 3 9 0 2.345274 9.520311 -0.076656 4 8 0 1.115323 8.395895 4.412799 5 7 0 1.136697 11.175575 5.043787 6 7 0 2.199111 10.906159 5.847134 7 7 0 2.701081 12.568792 4.375644 8 7 0 -0.473039 7.343657 6.499075 9 7 0 3.681931 4.163822 12.059842 10 6 0 3.099429 11.771712 5.401977 11 6 0 1.460957 12.157442 4.175138 12 6 0 -0.068518 10.382251 5.129821 13 6 0 -0.037857 9.165709 4.169814 14 6 0 -1.324468 8.302668 4.377515 15 6 0 -1.316249 7.079951 3.460127 16 6 0 -1.447699 7.873811 5.809629 17 6 0 -2.167961 7.342344 8.069752 18 6 0 -0.856842 7.038216 7.787743 19 6 0 2.910428 4.656302 11.332880 20 6 0 0.107947 6.432741 8.707137 21 6 0 -0.194376 6.255875 10.066594 22 6 0 0.717599 5.674670 10.929420 23 6 0 1.968199 5.255166 10.448107 24 6 0 2.283192 5.431125 9.092534 25 6 0 1.361714 6.012784 8.237651 26 6 0 0.054769 9.653789 2.733158 27 6 0 1.168057 9.345050 1.949946 28 6 0 1.260236 9.832917 0.655112 29 6 0 0.277547 10.631125 0.088810 30 6 0 -0.837530 10.946283 0.858030 31 6 0 -0.927436 10.457421 2.151195 32 1 0 4.083867 11.831602 5.845203 33 1 0 0.766755 12.536240 3.436370 34 1 0 0.999883 7.991245 5.290270 35 1 0 -2.190033 8.926858 4.135199 36 1 0 -2.716637 7.183974 8.986944 37 1 0 -1.151454 6.586352 10.458640 38 1 0 0.474964 5.544660 11.978723 39 1 0 3.249363 5.108253 8.719405 40 1 0 1.603847 6.143087 7.188535 41 1 0 1.959710 8.732685 2.362551 42 1 0 0.387094 10.994924 -0.926182 43 1 0 -1.636705 11.567317 0.469616 44 1 0 -0.929746 11.019787 4.915897 45 1 0 -0.142107 10.036042 6.163382 46 1 0 -0.427866 6.472969 3.649206 47 1 0 -2.201599 6.462194 3.627372 48 1 0 -1.305950 7.385218 2.410556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807453 0.000000 3 F 8.722990 5.428469 0.000000 4 O 4.669244 4.240991 4.788767 0.000000 5 N 5.405052 3.848196 5.515387 2.850478 0.000000 6 N 5.946110 5.161852 6.085493 3.087611 1.358923 7 N 7.600302 5.261465 5.407662 4.464200 2.198810 8 N 2.567149 5.239717 7.478031 2.825358 4.403716 9 N 9.352711 12.683559 13.333162 9.109072 10.240504 10 C 7.217733 5.791916 5.971011 4.038724 2.082305 11 C 6.537011 3.957047 5.080770 3.784862 1.350466 12 C 4.026943 3.009756 5.803166 2.420995 1.445444 13 C 4.013355 2.877571 4.882372 1.407651 2.486558 14 C 2.843611 2.995473 5.898245 2.441826 3.841204 15 C 3.750234 3.831861 5.645435 2.924352 5.029818 16 C 1.744761 4.181219 7.193466 2.965264 4.262308 17 C 1.713120 6.238303 9.564350 5.026254 5.896685 18 C 2.548174 6.293271 8.846644 4.137992 5.349881 19 C 8.187032 11.556442 12.415937 8.068115 9.230370 20 C 3.980984 7.588138 9.575685 4.828056 6.080537 21 C 4.689328 8.697725 10.954080 6.185499 7.155682 22 C 6.064295 9.929017 11.771661 7.073161 8.066987 23 C 6.767644 10.196348 11.362407 6.856860 8.059114 24 C 6.303262 9.272441 10.039887 5.661599 7.120780 25 C 4.991700 7.942963 9.077325 4.513249 6.075015 26 C 5.228914 2.378405 3.627573 2.351227 2.970760 27 C 6.416532 3.629161 2.350249 2.639947 3.594950 28 C 7.579099 4.082930 1.345553 4.025698 4.591129 29 C 7.799954 3.621404 2.353037 4.939129 5.058297 30 C 6.860304 2.348642 3.610717 4.791085 4.633651 31 C 5.535187 1.360363 4.068430 3.679348 3.625394 32 H 8.027601 6.866849 6.590386 4.761105 3.123852 33 H 6.682680 3.332521 4.891717 4.268181 2.138237 34 H 4.183231 4.779614 5.740385 0.973152 3.196784 35 H 2.820355 2.261791 6.217790 3.359221 4.116965 36 H 2.445863 7.131463 10.640971 6.088963 6.806581 37 H 4.402223 8.715443 11.481623 6.705589 7.457696 38 H 6.757165 10.800807 12.831057 8.110660 8.957590 39 H 7.134019 9.711258 9.882020 5.823193 7.401752 40 H 4.942778 7.308688 8.046015 3.608118 5.490365 41 H 6.581420 4.517917 2.592054 2.242751 3.719421 42 H 8.833843 4.509525 2.594349 5.982473 6.019558 43 H 7.282950 2.558706 4.510521 5.760231 5.363606 44 H 4.017009 2.321359 6.156279 3.364554 2.076250 45 H 3.479555 3.860693 6.737293 2.708460 2.046306 46 H 4.250822 4.676510 5.555056 2.581114 5.148516 47 H 3.533121 4.406340 6.614072 3.918937 5.946967 48 H 4.638948 3.521806 4.906759 3.300456 5.221805 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500760 6.471943 0.000000 9 N 9.287390 11.430332 7.635264 0.000000 10 C 1.325865 1.359183 5.794293 10.126523 0.000000 11 C 2.214983 1.321862 5.684501 11.445490 2.082910 12 C 2.435397 3.608383 3.357313 10.037924 3.469951 13 C 3.293417 4.373228 2.989100 10.055260 4.260521 14 C 4.620991 5.865566 2.479042 10.060429 5.714425 15 C 5.717992 6.863271 3.164767 10.365362 6.729162 16 C 4.742970 6.427406 1.306278 8.896195 6.003015 17 C 6.059053 8.041751 2.310798 7.761769 7.381173 18 C 5.297716 7.408678 1.378863 6.863923 6.614374 19 C 8.346263 10.538238 6.483471 1.168857 9.265009 20 C 5.706492 7.945898 2.458221 5.400183 6.955405 21 C 6.719953 8.979059 3.740068 4.834820 7.939286 22 C 7.442647 9.716744 4.881710 3.513941 8.567360 23 C 7.290816 9.534205 5.090805 2.593376 8.319164 24 C 6.365194 8.565628 4.240356 3.516738 7.381700 25 C 5.510075 7.725946 2.856604 4.838514 6.650259 26 C 3.982899 4.265908 4.449430 11.414162 4.569262 27 C 4.322986 4.315865 5.233865 11.635063 4.640626 28 C 5.384276 4.837706 6.584267 12.964224 5.447411 29 C 6.076705 5.291976 7.243088 14.025742 6.123210 30 C 5.840716 5.246705 6.703220 13.853083 6.068644 31 C 4.861750 4.751020 5.367128 12.610984 5.339530 32 H 2.099704 2.148291 6.429199 9.878165 1.081275 33 H 3.243546 2.150561 6.154688 12.367696 3.144755 34 H 3.200776 4.968355 2.012481 8.226157 4.325795 35 H 5.110082 6.102827 3.323027 10.952920 6.138105 36 H 6.919367 8.922557 3.353912 7.713993 8.229577 37 H 7.152133 9.361328 4.088020 5.638627 8.398083 38 H 8.325547 10.587768 5.844796 3.492554 9.429612 39 H 6.555051 8.650348 4.876800 3.498226 7.445099 40 H 4.984030 7.099716 2.496033 5.653808 6.091796 41 H 4.113833 4.395212 4.995848 10.857164 4.446657 42 H 7.012068 5.995078 8.319016 15.038508 6.928619 43 H 6.638396 5.922532 7.453040 14.745608 6.841120 44 H 3.266475 3.984244 4.028519 10.922810 4.127459 45 H 2.517622 4.206489 2.733339 9.158301 3.754976 46 H 5.602238 6.890361 2.980250 9.641648 6.602325 47 H 6.636446 7.866811 3.465772 10.535891 7.709806 48 H 6.040906 6.840125 4.172704 11.329831 6.899080 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346182 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942202 2.519058 1.500019 2.483476 17 C 7.177899 4.721429 4.803282 3.907214 4.694988 18 C 6.680537 4.343797 4.276257 3.667038 4.352133 19 C 10.469066 8.952014 8.963072 8.922300 9.258463 20 C 7.425756 5.331694 5.298838 4.928902 5.475248 21 C 8.501639 6.435413 6.577511 6.150779 6.751526 22 C 9.391446 7.510969 7.645283 7.348733 7.867764 23 C 9.340710 7.662858 7.663784 7.548577 7.934061 24 C 8.372586 6.763674 6.600573 6.594875 6.884666 25 C 7.366863 5.549451 5.333576 5.230658 5.579881 26 C 3.213246 2.507958 1.520126 2.536086 3.005464 27 C 3.598169 3.566022 2.532628 3.632125 3.685525 28 C 4.223066 4.700041 3.805699 4.783163 4.699490 29 C 4.519754 5.059001 4.347587 5.136258 5.149446 30 C 4.213449 4.376953 3.844195 4.428610 4.684933 31 C 3.562419 3.100903 2.556304 3.123635 3.643045 32 H 3.126492 4.455861 5.186765 6.622505 7.578129 33 H 1.082212 2.864460 3.542008 4.814780 5.840425 34 H 4.337431 2.623764 1.926576 2.516488 3.089393 35 H 4.875243 2.758309 2.165666 1.094319 2.151810 36 H 8.083387 5.667354 5.857293 4.943324 5.702422 37 H 8.794551 6.631584 6.887853 6.321056 7.017833 38 H 10.276040 8.402685 8.622879 8.283895 8.839233 39 H 8.575537 7.190863 6.925861 7.069387 7.238261 40 H 6.728555 5.000563 4.576475 4.597897 4.827599 41 H 3.906813 3.806910 2.728366 3.876960 3.829897 42 H 5.341170 6.103944 5.431002 6.189256 6.121118 43 H 4.865660 5.057777 4.692067 5.101676 5.402064 44 H 2.749263 1.092670 2.188541 2.797927 4.217933 45 H 3.320131 1.092485 2.177765 2.755337 4.174287 46 H 6.013110 4.195693 2.770197 2.163822 1.092430 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791687 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231331 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950920 3.760988 2.452127 2.425583 25 C 4.153493 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225957 5.763774 10.348183 6.787224 27 C 4.889159 7.252025 6.595572 10.632952 7.434044 28 C 6.143294 8.540046 7.947754 11.980618 8.816126 29 C 6.580807 8.971735 8.571429 13.002295 9.588053 30 C 5.859243 8.171130 7.955771 12.780201 9.103542 31 C 4.508864 6.802346 6.592921 11.518920 7.762116 32 H 6.801736 8.011705 7.152665 9.109143 7.290151 33 H 5.681058 7.553631 7.197137 11.359737 8.091213 34 H 2.504832 4.264015 3.254698 7.161366 3.859982 35 H 2.112744 4.241684 4.322667 9.800968 5.692447 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703996 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592742 2.151225 41 H 4.922443 7.179335 6.343256 9.898867 6.998038 42 H 7.647154 10.039745 9.650668 14.029610 10.662658 43 H 6.495649 8.711756 8.641523 13.654635 9.862274 44 H 3.311223 5.000356 4.909758 9.819295 6.040803 45 H 2.550481 3.872252 3.483727 8.061221 4.417804 46 H 2.769448 4.829593 4.198930 8.572242 5.086392 47 H 2.706155 4.528856 4.410086 9.421726 5.580223 48 H 3.436934 5.724631 5.407055 10.238784 6.523286 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135177 9.084577 7.952260 6.727887 27 C 8.790858 9.711105 9.464994 8.220639 7.118759 28 C 10.172862 11.097157 10.833272 9.571432 8.491090 29 C 10.905122 11.928073 11.792976 10.589129 9.429109 30 C 10.354285 11.473502 11.499153 10.390522 9.145211 31 C 8.991323 10.131045 10.212096 9.151719 7.876543 32 H 8.198307 8.665382 8.301343 7.399574 6.855112 33 H 9.182953 10.160186 10.179488 9.207303 8.121684 34 H 5.220252 6.102968 5.918365 4.760074 3.568232 35 H 6.804281 8.074187 8.403870 7.536914 6.159289 36 H 2.896344 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374183 9.180716 8.801672 7.503173 6.501712 42 H 11.984899 12.998832 12.838192 11.615753 10.476041 43 H 11.063169 12.234114 12.345399 11.285972 10.009281 44 H 7.054452 8.212581 8.499076 7.681172 6.430778 45 H 5.433917 6.517345 6.757887 5.972208 4.769766 46 H 6.425302 7.412887 7.310898 6.169692 4.946533 47 H 6.747969 7.903279 8.084959 7.144540 5.844129 48 H 7.818307 8.921422 8.936409 7.832576 6.554009 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827966 2.431219 1.386907 0.000000 30 C 2.445985 2.789016 2.383565 1.390834 0.000000 31 C 1.396148 2.380958 2.722899 2.394909 1.385405 32 H 5.537268 5.464241 6.237362 7.004662 7.062283 33 H 3.051222 3.543190 3.909843 3.882646 3.427759 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744683 4.028273 4.983604 5.036540 4.080095 36 H 7.272587 8.323487 9.604783 10.001238 9.152336 37 H 8.399239 9.240585 10.604980 11.222103 10.548899 38 H 10.126301 10.747079 12.133836 12.933720 12.432618 39 H 8.167159 8.252749 9.555726 10.668692 10.610680 40 H 5.880057 6.155103 7.511228 8.503391 8.313021 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756732 4.000299 4.935481 4.990930 4.059581 45 H 3.457067 4.466211 5.687607 6.118060 5.427607 46 H 3.345101 3.699095 4.806614 5.519446 5.288575 47 H 4.009625 4.741223 5.672778 6.003963 5.443987 48 H 2.664966 3.189641 3.957035 4.293469 3.912920 31 32 33 34 35 31 C 0.000000 32 H 6.375518 0.000000 33 H 2.973793 4.159595 0.000000 34 H 4.432874 4.956536 4.914089 0.000000 35 H 2.805894 7.122042 4.717902 3.519251 0.000000 36 H 7.787436 8.815772 8.461066 5.303735 5.182122 37 H 9.167823 8.729549 9.401754 5.771829 6.822208 38 H 11.076201 9.495783 11.042605 7.141198 8.947756 39 H 9.444608 7.359407 9.447159 5.013060 8.073644 40 H 7.098990 6.349350 7.460019 2.717328 5.609436 41 H 3.369717 5.122910 4.128348 3.168997 4.516674 42 H 3.389270 7.760015 4.642376 6.931225 6.044506 43 H 2.136034 7.854408 3.939169 6.555806 4.551340 44 H 2.821318 5.163233 2.714176 3.610497 2.564793 45 H 4.109981 4.602623 3.809674 2.499532 3.088335 46 H 4.285961 7.341191 6.183500 2.652682 3.059901 47 H 4.445720 8.558996 6.763257 3.918254 2.516464 48 H 3.106279 7.785709 5.646364 3.738568 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794195 4.299041 4.957659 2.474301 0.000000 41 H 8.255259 8.934916 10.239079 7.430297 5.488422 42 H 11.064653 12.305153 14.008914 11.656879 9.532547 43 H 9.639752 11.172559 13.160208 11.560804 9.223195 44 H 5.871955 7.101161 9.046200 8.177889 5.946948 45 H 4.768123 5.600748 7.373702 6.505262 4.387983 46 H 5.851107 6.848709 8.429573 6.410256 4.094329 47 H 5.432426 6.912629 8.817648 7.581223 5.221603 48 H 6.728998 8.089110 9.905005 8.107837 5.730523 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483232 5.988704 4.535305 0.000000 45 H 4.534610 7.173662 6.082565 1.773231 0.000000 46 H 3.530200 6.484320 6.125640 4.746572 4.370152 47 H 4.906260 6.926891 6.029329 4.904035 4.842029 48 H 3.533059 5.199057 4.622402 4.430390 4.739736 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372065 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6661701479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.chk" B after Tr= 0.000003 -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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 852. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000002199 -0.000000334 2 9 -0.000001077 -0.000000554 0.000000515 3 9 -0.000000172 0.000002745 0.000000409 4 8 0.000000146 0.000000747 -0.000000032 5 7 -0.000001494 0.000000637 0.000000829 6 7 -0.000001322 0.000000884 0.000000872 7 7 -0.000002225 0.000001537 0.000001446 8 7 0.000000607 -0.000000755 -0.000000465 9 7 0.000002029 -0.000000126 -0.000001036 10 6 -0.000001739 0.000001653 0.000001038 11 6 -0.000001891 0.000001033 0.000001069 12 6 -0.000001032 -0.000000140 0.000000487 13 6 -0.000000282 0.000000175 0.000000129 14 6 0.000000190 -0.000000598 -0.000000177 15 6 0.000000927 -0.000000316 -0.000000528 16 6 0.000000303 -0.000001062 -0.000000369 17 6 0.000000421 -0.000002135 -0.000000513 18 6 0.000000623 -0.000001342 -0.000000466 19 6 0.000001406 -0.000000069 -0.000001328 20 6 0.000000976 -0.000001099 -0.000000600 21 6 0.000001002 -0.000001703 -0.000000577 22 6 0.000001481 -0.000001489 -0.000000908 23 6 0.000001589 -0.000000636 -0.000000763 24 6 0.000001438 -0.000000042 -0.000000511 25 6 0.000001337 -0.000000311 -0.000000635 26 6 -0.000000474 0.000000678 0.000000301 27 6 -0.000000261 0.000001507 0.000000323 28 6 -0.000000408 0.000001921 0.000000458 29 6 -0.000000831 0.000001568 0.000000616 30 6 -0.000001073 0.000000710 0.000000686 31 6 -0.000000828 0.000000262 0.000000482 32 1 -0.000001892 0.000001955 0.000001216 33 1 -0.000002058 0.000000818 0.000001264 34 1 0.000000315 0.000000396 -0.000000079 35 1 -0.000000129 -0.000001014 -0.000000034 36 1 0.000000527 -0.000002736 -0.000000599 37 1 0.000000735 -0.000002296 -0.000000678 38 1 0.000001214 -0.000001829 -0.000000944 39 1 0.000001612 0.000000684 -0.000000833 40 1 0.000001203 0.000000203 -0.000000660 41 1 0.000000085 0.000001814 0.000000172 42 1 -0.000000959 0.000001923 0.000000721 43 1 -0.000001367 0.000000380 0.000000781 44 1 -0.000001343 -0.000000544 0.000000663 45 1 -0.000000888 -0.000000475 0.000000460 46 1 0.000001255 0.000000110 -0.000000657 47 1 0.000001262 -0.000000863 -0.000000773 48 1 0.000000829 -0.000000009 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002745 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000045 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= 2.41D-11 DEPred=-1.05D-12 R=-2.30D+01 Trust test=-2.30D+01 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00238 0.00319 0.00389 0.00711 Eigenvalues --- 0.00860 0.00959 0.01205 0.01270 0.01634 Eigenvalues --- 0.01647 0.01805 0.01882 0.02040 0.02047 Eigenvalues --- 0.02123 0.02131 0.02155 0.02173 0.02174 Eigenvalues --- 0.02181 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02237 0.02250 0.02257 0.02269 0.02342 Eigenvalues --- 0.02363 0.02448 0.03332 0.03631 0.04237 Eigenvalues --- 0.04431 0.04643 0.05032 0.05035 0.05313 Eigenvalues --- 0.05544 0.05648 0.05933 0.06606 0.06776 Eigenvalues --- 0.07568 0.08393 0.08797 0.09570 0.12780 Eigenvalues --- 0.15338 0.15525 0.15838 0.15948 0.15994 Eigenvalues --- 0.15998 0.16003 0.16007 0.16008 0.16017 Eigenvalues --- 0.16027 0.16052 0.16175 0.16526 0.16759 Eigenvalues --- 0.19175 0.19473 0.20586 0.22012 0.22126 Eigenvalues --- 0.22772 0.22985 0.23107 0.23431 0.24217 Eigenvalues --- 0.24500 0.24755 0.24858 0.24932 0.25010 Eigenvalues --- 0.25172 0.25315 0.26028 0.26102 0.26509 Eigenvalues --- 0.27867 0.29565 0.29913 0.29967 0.31523 Eigenvalues --- 0.33735 0.33884 0.34353 0.34504 0.34548 Eigenvalues --- 0.34640 0.34899 0.35028 0.35357 0.35397 Eigenvalues --- 0.35428 0.35481 0.35496 0.35536 0.35655 Eigenvalues --- 0.35741 0.36034 0.36582 0.37345 0.38409 Eigenvalues --- 0.38629 0.39724 0.41581 0.42210 0.42334 Eigenvalues --- 0.43146 0.43697 0.45218 0.45444 0.46626 Eigenvalues --- 0.46667 0.46886 0.47062 0.47336 0.47549 Eigenvalues --- 0.47917 0.49303 0.49723 0.50495 0.50946 Eigenvalues --- 0.52034 0.53410 0.53428 0.54796 0.58371 Eigenvalues --- 0.63568 0.66760 1.22721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.14837943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.52823459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 -0.00000 0.00000 -0.00000 -0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 -0.00000 0.00000 -0.00000 -0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 0.00000 0.00000 0.00000 0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 0.00000 0.00000 0.00000 0.00000 2.59867 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 0.00000 0.00000 0.00000 0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 0.00000 0.00000 0.00000 0.00000 2.65290 R34 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61436 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 -0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A5 2.26208 0.00000 0.00000 -0.00000 -0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 0.00000 0.00000 0.00000 0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 -0.00000 0.00000 0.00000 0.00000 1.86127 A18 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A19 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A20 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A21 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A22 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A23 1.86378 -0.00000 0.00000 -0.00000 -0.00000 1.86378 A24 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A25 1.91192 -0.00000 0.00000 -0.00000 -0.00000 1.91192 A26 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 -0.00000 0.00000 -0.00000 -0.00000 1.93635 A28 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A30 1.92274 -0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88547 -0.00000 0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 -0.00000 0.00000 -0.00000 -0.00000 1.93147 A36 1.89480 -0.00000 0.00000 0.00000 0.00000 1.89480 A37 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13338 0.00000 0.00000 0.00000 0.00000 2.13338 A41 2.16354 0.00000 0.00000 -0.00000 -0.00000 2.16354 A42 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A43 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A44 2.24701 -0.00000 0.00000 -0.00000 -0.00000 2.24701 A45 1.99112 -0.00000 0.00000 -0.00000 -0.00000 1.99112 A46 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.11577 0.00000 0.00000 0.00000 0.00000 2.11577 A49 2.09739 0.00000 0.00000 -0.00000 -0.00000 2.09739 A50 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07002 A51 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 0.00000 0.00000 -0.00000 -0.00000 2.09571 A53 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A54 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A57 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A59 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A63 2.11026 -0.00000 0.00000 -0.00000 -0.00000 2.11026 A64 2.07969 0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A66 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A67 2.13636 -0.00000 0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 0.00000 0.00000 0.00000 2.09340 A70 2.08809 -0.00000 0.00000 -0.00000 -0.00000 2.08809 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A73 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 A76 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A77 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A78 2.08095 -0.00000 0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 0.00000 0.00000 0.00000 0.00000 2.12079 A80 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A81 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A82 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 A83 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A84 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 A85 3.14309 0.00000 0.00000 0.00000 0.00000 3.14309 D1 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D2 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D3 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D4 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12024 D5 1.19466 0.00000 0.00000 -0.00000 -0.00000 1.19466 D6 -0.91583 -0.00000 0.00000 -0.00000 -0.00000 -0.91583 D7 -3.01720 -0.00000 0.00000 -0.00000 -0.00000 -3.01720 D8 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D9 3.07074 -0.00000 0.00000 -0.00000 -0.00000 3.07074 D10 -0.01193 -0.00000 0.00000 -0.00000 -0.00000 -0.01193 D11 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D12 -3.06354 -0.00000 0.00000 0.00000 0.00000 -3.06354 D13 0.08883 0.00000 0.00000 0.00000 0.00000 0.08883 D14 -1.57505 -0.00000 0.00000 0.00000 0.00000 -1.57505 D15 2.56394 -0.00000 0.00000 0.00000 0.00000 2.56394 D16 0.52328 0.00000 0.00000 0.00000 0.00000 0.52328 D17 1.46815 -0.00000 0.00000 -0.00000 -0.00000 1.46815 D18 -0.67604 -0.00000 0.00000 -0.00000 -0.00000 -0.67604 D19 -2.71670 -0.00000 0.00000 -0.00000 -0.00000 -2.71670 D20 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D21 3.12918 -0.00000 0.00000 -0.00000 -0.00000 3.12918 D22 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D23 -3.13580 0.00000 0.00000 0.00000 0.00000 -3.13580 D24 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D25 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D26 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00382 D27 -3.13804 -0.00000 0.00000 -0.00000 -0.00000 -3.13804 D28 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D29 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D30 0.95908 -0.00000 0.00000 0.00000 0.00000 0.95908 D31 3.07895 0.00000 0.00000 0.00000 0.00000 3.07895 D32 -1.08231 0.00000 0.00000 0.00000 0.00000 -1.08231 D33 3.08700 -0.00000 0.00000 0.00000 0.00000 3.08700 D34 -1.07632 0.00000 0.00000 0.00000 0.00000 -1.07632 D35 1.04561 -0.00000 0.00000 0.00000 0.00000 1.04561 D36 -1.10705 -0.00000 0.00000 0.00000 0.00000 -1.10705 D37 1.01282 0.00000 0.00000 0.00000 0.00000 1.01282 D38 3.13475 -0.00000 0.00000 0.00000 0.00000 3.13475 D39 -1.01304 0.00000 0.00000 0.00000 0.00000 -1.01304 D40 1.12642 0.00000 0.00000 0.00000 0.00000 1.12642 D41 -3.09808 0.00000 0.00000 0.00000 0.00000 -3.09808 D42 -3.12590 -0.00000 0.00000 0.00000 0.00000 -3.12590 D43 -0.98644 -0.00000 0.00000 0.00000 0.00000 -0.98644 D44 1.07225 -0.00000 0.00000 0.00000 0.00000 1.07225 D45 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D46 -3.09650 0.00000 0.00000 0.00000 0.00000 -3.09650 D47 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D48 -0.03415 -0.00000 0.00000 -0.00000 -0.00000 -0.03415 D49 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D50 2.03992 0.00000 0.00000 -0.00000 -0.00000 2.03992 D51 -1.06311 0.00000 0.00000 0.00000 0.00000 -1.06311 D52 -2.13307 -0.00000 0.00000 -0.00000 -0.00000 -2.13307 D53 1.04708 -0.00000 0.00000 -0.00000 -0.00000 1.04708 D54 1.01450 0.00000 0.00000 0.00000 0.00000 1.01450 D55 3.11236 0.00000 0.00000 0.00000 0.00000 3.11236 D56 -1.07504 0.00000 0.00000 0.00000 0.00000 -1.07504 D57 -1.12966 -0.00000 0.00000 0.00000 0.00000 -1.12966 D58 0.96821 -0.00000 0.00000 0.00000 0.00000 0.96821 D59 3.06399 -0.00000 0.00000 0.00000 0.00000 3.06399 D60 3.08628 0.00000 0.00000 0.00000 0.00000 3.08628 D61 -1.09904 0.00000 0.00000 0.00000 0.00000 -1.09904 D62 0.99674 0.00000 0.00000 0.00000 0.00000 0.99674 D63 2.30725 -0.00000 0.00000 -0.00000 -0.00000 2.30724 D64 -0.84231 -0.00000 0.00000 -0.00000 -0.00000 -0.84232 D65 -1.82857 -0.00000 0.00000 -0.00000 -0.00000 -1.82857 D66 1.30506 -0.00000 0.00000 -0.00000 -0.00000 1.30506 D67 0.25037 -0.00000 0.00000 -0.00000 -0.00000 0.25036 D68 -2.89919 0.00000 0.00000 -0.00000 -0.00000 -2.89919 D69 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D70 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 D71 3.11529 -0.00000 0.00000 -0.00000 -0.00000 3.11529 D72 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D73 3.00664 0.00000 0.00000 0.00000 0.00000 3.00664 D74 -0.13752 0.00000 0.00000 0.00000 0.00000 -0.13752 D75 -0.14562 0.00000 0.00000 0.00000 0.00000 -0.14562 D76 2.99341 0.00000 0.00000 0.00000 0.00000 2.99341 D77 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D78 -0.01927 0.00000 0.00000 0.00000 0.00000 -0.01927 D79 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D80 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D81 -3.13513 -0.00000 0.00000 -0.00000 -0.00000 -3.13513 D82 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D83 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D84 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.12754 -0.00000 0.00000 -0.00000 -0.00000 -3.12754 D88 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D89 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D90 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D91 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D92 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D93 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D94 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D97 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D99 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D100 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D101 -3.10497 0.00000 0.00000 0.00000 0.00000 -3.10497 D102 0.02631 0.00000 0.00000 0.00000 0.00000 0.02631 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 0.00000 0.00000 -0.02211 D106 3.10394 -0.00000 0.00000 -0.00000 -0.00000 3.10394 D107 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12642 D108 -0.00036 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D113 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 0.00000 0.00000 -3.13952 D120 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 -0.00000 -0.00000 -0.01296 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 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.847423D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7448 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3456 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4077 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9732 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3505 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4454 -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) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3063 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3789 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1689 -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) 1.0924 -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) 1.4245 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4039 -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) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4028 -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) 89.3331 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6105 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6744 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.5222 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6079 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7107 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9466 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0545 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9352 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1152 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.948 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.729 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.6535 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6142 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.1732 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9842 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.6428 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6264 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7891 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4835 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7866 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.452 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7869 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5582 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5452 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6715 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9446 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.6302 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.86 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.1651 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1236 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.0293 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1777 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.8598 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6652 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5639 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.2818 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2129 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8031 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.2339 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9616 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7249 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5226 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7442 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0827 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.681 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2338 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2249 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1714 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6036 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9919 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0752 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9298 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9233 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4088 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6672 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1192 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2924 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5883 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9835 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6707 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3457 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9087 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1572 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9331 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5243 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4045 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0364 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9431 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.639 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4153 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6632 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8824 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4544 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2066 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2637 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5296 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2296 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5125 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2578 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2664 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5979 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1299 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9178 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0857 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0277 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5585 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2643 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7765 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.4488 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -52.473 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -172.8727 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5504 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.9407 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6836 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9337 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.5279 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.0894 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.244 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.9028 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.9818 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.1189 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.7344 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.6554 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2671 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2886 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1211 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6679 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4754 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8278 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2187 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7967 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4331 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8933 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9514 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.4107 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.0118 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.8723 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -61.6684 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.9091 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.4291 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.0301 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.6077 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.0429 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.539 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.507 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.1007 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -56.5187 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.4353 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.0017 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.4164 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4623 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9567 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7475 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.879 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9118 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.2157 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9935 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.1265 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.3253 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5954 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7247 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4742 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.5534 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8308 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.9704 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.1089 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.1954 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2611 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.7692 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 74.7743 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.3449 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.1116 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4478 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8663 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4927 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.9258 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2678 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8792 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.3432 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.5097 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5515 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.104 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3037 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0407 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6299 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0069 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2269 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8636 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1569 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8587 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.195 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5068 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9955 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.071 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2915 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6331 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9291 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0247 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1465 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9491 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0046 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6386 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8991 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2651 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.9014 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5073 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0046 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4134 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.267 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.8429 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.1305 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0206 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9415 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0285 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5374 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3756 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9579 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0471 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0451 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8657 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0284 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.8956 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8812 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0141 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.1277 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0039 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.7424 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936798 8.034993 6.704502 2 9 0 -2.023461 10.801044 2.880056 3 9 0 2.345274 9.520311 -0.076656 4 8 0 1.115323 8.395895 4.412799 5 7 0 1.136697 11.175575 5.043787 6 7 0 2.199111 10.906159 5.847134 7 7 0 2.701081 12.568792 4.375644 8 7 0 -0.473039 7.343657 6.499075 9 7 0 3.681931 4.163822 12.059842 10 6 0 3.099429 11.771712 5.401977 11 6 0 1.460957 12.157442 4.175138 12 6 0 -0.068518 10.382251 5.129821 13 6 0 -0.037857 9.165709 4.169814 14 6 0 -1.324468 8.302668 4.377515 15 6 0 -1.316249 7.079951 3.460127 16 6 0 -1.447699 7.873811 5.809629 17 6 0 -2.167961 7.342344 8.069752 18 6 0 -0.856842 7.038216 7.787743 19 6 0 2.910428 4.656302 11.332880 20 6 0 0.107947 6.432741 8.707137 21 6 0 -0.194376 6.255875 10.066594 22 6 0 0.717599 5.674670 10.929420 23 6 0 1.968199 5.255166 10.448107 24 6 0 2.283192 5.431125 9.092534 25 6 0 1.361714 6.012784 8.237651 26 6 0 0.054769 9.653789 2.733158 27 6 0 1.168057 9.345050 1.949946 28 6 0 1.260236 9.832917 0.655112 29 6 0 0.277547 10.631125 0.088810 30 6 0 -0.837530 10.946283 0.858030 31 6 0 -0.927436 10.457421 2.151195 32 1 0 4.083867 11.831602 5.845203 33 1 0 0.766755 12.536240 3.436370 34 1 0 0.999883 7.991245 5.290270 35 1 0 -2.190033 8.926858 4.135199 36 1 0 -2.716637 7.183974 8.986944 37 1 0 -1.151454 6.586352 10.458640 38 1 0 0.474964 5.544660 11.978723 39 1 0 3.249363 5.108253 8.719405 40 1 0 1.603847 6.143087 7.188535 41 1 0 1.959710 8.732685 2.362551 42 1 0 0.387094 10.994924 -0.926182 43 1 0 -1.636705 11.567317 0.469616 44 1 0 -0.929746 11.019787 4.915897 45 1 0 -0.142107 10.036042 6.163382 46 1 0 -0.427866 6.472969 3.649206 47 1 0 -2.201599 6.462194 3.627372 48 1 0 -1.305950 7.385218 2.410556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807453 0.000000 3 F 8.722990 5.428469 0.000000 4 O 4.669244 4.240991 4.788767 0.000000 5 N 5.405052 3.848196 5.515387 2.850478 0.000000 6 N 5.946110 5.161852 6.085493 3.087611 1.358923 7 N 7.600302 5.261465 5.407662 4.464200 2.198810 8 N 2.567149 5.239717 7.478031 2.825358 4.403716 9 N 9.352711 12.683559 13.333162 9.109072 10.240504 10 C 7.217733 5.791916 5.971011 4.038724 2.082305 11 C 6.537011 3.957047 5.080770 3.784862 1.350466 12 C 4.026943 3.009756 5.803166 2.420995 1.445444 13 C 4.013355 2.877571 4.882372 1.407651 2.486558 14 C 2.843611 2.995473 5.898245 2.441826 3.841204 15 C 3.750234 3.831861 5.645435 2.924352 5.029818 16 C 1.744761 4.181219 7.193466 2.965264 4.262308 17 C 1.713120 6.238303 9.564350 5.026254 5.896685 18 C 2.548174 6.293271 8.846644 4.137992 5.349881 19 C 8.187032 11.556442 12.415937 8.068115 9.230370 20 C 3.980984 7.588138 9.575685 4.828056 6.080537 21 C 4.689328 8.697725 10.954080 6.185499 7.155682 22 C 6.064295 9.929017 11.771661 7.073161 8.066987 23 C 6.767644 10.196348 11.362407 6.856860 8.059114 24 C 6.303262 9.272441 10.039887 5.661599 7.120780 25 C 4.991700 7.942963 9.077325 4.513249 6.075015 26 C 5.228914 2.378405 3.627573 2.351227 2.970760 27 C 6.416532 3.629161 2.350249 2.639947 3.594950 28 C 7.579099 4.082930 1.345553 4.025698 4.591129 29 C 7.799954 3.621404 2.353037 4.939129 5.058297 30 C 6.860304 2.348642 3.610717 4.791085 4.633651 31 C 5.535187 1.360363 4.068430 3.679348 3.625394 32 H 8.027601 6.866849 6.590386 4.761105 3.123852 33 H 6.682680 3.332521 4.891717 4.268181 2.138237 34 H 4.183231 4.779614 5.740385 0.973152 3.196784 35 H 2.820355 2.261791 6.217790 3.359221 4.116965 36 H 2.445863 7.131463 10.640971 6.088963 6.806581 37 H 4.402223 8.715443 11.481623 6.705589 7.457696 38 H 6.757165 10.800807 12.831057 8.110660 8.957590 39 H 7.134019 9.711258 9.882020 5.823193 7.401752 40 H 4.942778 7.308688 8.046015 3.608118 5.490365 41 H 6.581420 4.517917 2.592054 2.242751 3.719421 42 H 8.833843 4.509525 2.594349 5.982473 6.019558 43 H 7.282950 2.558706 4.510521 5.760231 5.363606 44 H 4.017009 2.321359 6.156279 3.364554 2.076250 45 H 3.479555 3.860693 6.737293 2.708460 2.046306 46 H 4.250822 4.676510 5.555056 2.581114 5.148516 47 H 3.533121 4.406340 6.614072 3.918937 5.946967 48 H 4.638948 3.521806 4.906759 3.300456 5.221805 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500760 6.471943 0.000000 9 N 9.287390 11.430332 7.635264 0.000000 10 C 1.325865 1.359183 5.794293 10.126523 0.000000 11 C 2.214983 1.321862 5.684501 11.445490 2.082910 12 C 2.435397 3.608383 3.357313 10.037924 3.469951 13 C 3.293417 4.373228 2.989100 10.055260 4.260521 14 C 4.620991 5.865566 2.479042 10.060429 5.714425 15 C 5.717992 6.863271 3.164767 10.365362 6.729162 16 C 4.742970 6.427406 1.306278 8.896195 6.003015 17 C 6.059053 8.041751 2.310798 7.761769 7.381173 18 C 5.297716 7.408678 1.378863 6.863923 6.614374 19 C 8.346263 10.538238 6.483471 1.168857 9.265009 20 C 5.706492 7.945898 2.458221 5.400183 6.955405 21 C 6.719953 8.979059 3.740068 4.834820 7.939286 22 C 7.442647 9.716744 4.881710 3.513941 8.567360 23 C 7.290816 9.534205 5.090805 2.593376 8.319164 24 C 6.365194 8.565628 4.240356 3.516738 7.381700 25 C 5.510075 7.725946 2.856604 4.838514 6.650259 26 C 3.982899 4.265908 4.449430 11.414162 4.569262 27 C 4.322986 4.315865 5.233865 11.635063 4.640626 28 C 5.384276 4.837706 6.584267 12.964224 5.447411 29 C 6.076705 5.291976 7.243088 14.025742 6.123210 30 C 5.840716 5.246705 6.703220 13.853083 6.068644 31 C 4.861750 4.751020 5.367128 12.610984 5.339530 32 H 2.099704 2.148291 6.429199 9.878165 1.081275 33 H 3.243546 2.150561 6.154688 12.367696 3.144755 34 H 3.200776 4.968355 2.012481 8.226157 4.325795 35 H 5.110082 6.102827 3.323027 10.952920 6.138105 36 H 6.919367 8.922557 3.353912 7.713993 8.229577 37 H 7.152133 9.361328 4.088020 5.638627 8.398083 38 H 8.325547 10.587768 5.844796 3.492554 9.429612 39 H 6.555051 8.650348 4.876800 3.498226 7.445099 40 H 4.984030 7.099716 2.496033 5.653808 6.091796 41 H 4.113833 4.395212 4.995848 10.857164 4.446657 42 H 7.012068 5.995078 8.319016 15.038508 6.928619 43 H 6.638396 5.922532 7.453040 14.745608 6.841120 44 H 3.266475 3.984244 4.028519 10.922810 4.127459 45 H 2.517622 4.206489 2.733339 9.158301 3.754976 46 H 5.602238 6.890361 2.980250 9.641648 6.602325 47 H 6.636446 7.866811 3.465772 10.535891 7.709806 48 H 6.040906 6.840125 4.172704 11.329831 6.899080 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346182 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942202 2.519058 1.500019 2.483476 17 C 7.177899 4.721429 4.803282 3.907214 4.694988 18 C 6.680537 4.343797 4.276257 3.667038 4.352133 19 C 10.469066 8.952014 8.963072 8.922300 9.258463 20 C 7.425756 5.331694 5.298838 4.928902 5.475248 21 C 8.501639 6.435413 6.577511 6.150779 6.751526 22 C 9.391446 7.510969 7.645283 7.348733 7.867764 23 C 9.340710 7.662858 7.663784 7.548577 7.934061 24 C 8.372586 6.763674 6.600573 6.594875 6.884666 25 C 7.366863 5.549451 5.333576 5.230658 5.579881 26 C 3.213246 2.507958 1.520126 2.536086 3.005464 27 C 3.598169 3.566022 2.532628 3.632125 3.685525 28 C 4.223066 4.700041 3.805699 4.783163 4.699490 29 C 4.519754 5.059001 4.347587 5.136258 5.149446 30 C 4.213449 4.376953 3.844195 4.428610 4.684933 31 C 3.562419 3.100903 2.556304 3.123635 3.643045 32 H 3.126492 4.455861 5.186765 6.622505 7.578129 33 H 1.082212 2.864460 3.542008 4.814780 5.840425 34 H 4.337431 2.623764 1.926576 2.516488 3.089393 35 H 4.875243 2.758309 2.165666 1.094319 2.151810 36 H 8.083387 5.667354 5.857293 4.943324 5.702422 37 H 8.794551 6.631584 6.887853 6.321056 7.017833 38 H 10.276040 8.402685 8.622879 8.283895 8.839233 39 H 8.575537 7.190863 6.925861 7.069387 7.238261 40 H 6.728555 5.000563 4.576475 4.597897 4.827599 41 H 3.906813 3.806910 2.728366 3.876960 3.829897 42 H 5.341170 6.103944 5.431002 6.189256 6.121118 43 H 4.865660 5.057777 4.692067 5.101676 5.402064 44 H 2.749263 1.092670 2.188541 2.797927 4.217933 45 H 3.320131 1.092485 2.177765 2.755337 4.174287 46 H 6.013110 4.195693 2.770197 2.163822 1.092430 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791687 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231331 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950920 3.760988 2.452127 2.425583 25 C 4.153493 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225957 5.763774 10.348183 6.787224 27 C 4.889159 7.252025 6.595572 10.632952 7.434044 28 C 6.143294 8.540046 7.947754 11.980618 8.816126 29 C 6.580807 8.971735 8.571429 13.002295 9.588053 30 C 5.859243 8.171130 7.955771 12.780201 9.103542 31 C 4.508864 6.802346 6.592921 11.518920 7.762116 32 H 6.801736 8.011705 7.152665 9.109143 7.290151 33 H 5.681058 7.553631 7.197137 11.359737 8.091213 34 H 2.504832 4.264015 3.254698 7.161366 3.859982 35 H 2.112744 4.241684 4.322667 9.800968 5.692447 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703996 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592742 2.151225 41 H 4.922443 7.179335 6.343256 9.898867 6.998038 42 H 7.647154 10.039745 9.650668 14.029610 10.662658 43 H 6.495649 8.711756 8.641523 13.654635 9.862274 44 H 3.311223 5.000356 4.909758 9.819295 6.040803 45 H 2.550481 3.872252 3.483727 8.061221 4.417804 46 H 2.769448 4.829593 4.198930 8.572242 5.086392 47 H 2.706155 4.528856 4.410086 9.421726 5.580223 48 H 3.436934 5.724631 5.407055 10.238784 6.523286 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135177 9.084577 7.952260 6.727887 27 C 8.790858 9.711105 9.464994 8.220639 7.118759 28 C 10.172862 11.097157 10.833272 9.571432 8.491090 29 C 10.905122 11.928073 11.792976 10.589129 9.429109 30 C 10.354285 11.473502 11.499153 10.390522 9.145211 31 C 8.991323 10.131045 10.212096 9.151719 7.876543 32 H 8.198307 8.665382 8.301343 7.399574 6.855112 33 H 9.182953 10.160186 10.179488 9.207303 8.121684 34 H 5.220252 6.102968 5.918365 4.760074 3.568232 35 H 6.804281 8.074187 8.403870 7.536914 6.159289 36 H 2.896344 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374183 9.180716 8.801672 7.503173 6.501712 42 H 11.984899 12.998832 12.838192 11.615753 10.476041 43 H 11.063169 12.234114 12.345399 11.285972 10.009281 44 H 7.054452 8.212581 8.499076 7.681172 6.430778 45 H 5.433917 6.517345 6.757887 5.972208 4.769766 46 H 6.425302 7.412887 7.310898 6.169692 4.946533 47 H 6.747969 7.903279 8.084959 7.144540 5.844129 48 H 7.818307 8.921422 8.936409 7.832576 6.554009 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827966 2.431219 1.386907 0.000000 30 C 2.445985 2.789016 2.383565 1.390834 0.000000 31 C 1.396148 2.380958 2.722899 2.394909 1.385405 32 H 5.537268 5.464241 6.237362 7.004662 7.062283 33 H 3.051222 3.543190 3.909843 3.882646 3.427759 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744683 4.028273 4.983604 5.036540 4.080095 36 H 7.272587 8.323487 9.604783 10.001238 9.152336 37 H 8.399239 9.240585 10.604980 11.222103 10.548899 38 H 10.126301 10.747079 12.133836 12.933720 12.432618 39 H 8.167159 8.252749 9.555726 10.668692 10.610680 40 H 5.880057 6.155103 7.511228 8.503391 8.313021 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756732 4.000299 4.935481 4.990930 4.059581 45 H 3.457067 4.466211 5.687607 6.118060 5.427607 46 H 3.345101 3.699095 4.806614 5.519446 5.288575 47 H 4.009625 4.741223 5.672778 6.003963 5.443987 48 H 2.664966 3.189641 3.957035 4.293469 3.912920 31 32 33 34 35 31 C 0.000000 32 H 6.375518 0.000000 33 H 2.973793 4.159595 0.000000 34 H 4.432874 4.956536 4.914089 0.000000 35 H 2.805894 7.122042 4.717902 3.519251 0.000000 36 H 7.787436 8.815772 8.461066 5.303735 5.182122 37 H 9.167823 8.729549 9.401754 5.771829 6.822208 38 H 11.076201 9.495783 11.042605 7.141198 8.947756 39 H 9.444608 7.359407 9.447159 5.013060 8.073644 40 H 7.098990 6.349350 7.460019 2.717328 5.609436 41 H 3.369717 5.122910 4.128348 3.168997 4.516674 42 H 3.389270 7.760015 4.642376 6.931225 6.044506 43 H 2.136034 7.854408 3.939169 6.555806 4.551340 44 H 2.821318 5.163233 2.714176 3.610497 2.564793 45 H 4.109981 4.602623 3.809674 2.499532 3.088335 46 H 4.285961 7.341191 6.183500 2.652682 3.059901 47 H 4.445720 8.558996 6.763257 3.918254 2.516464 48 H 3.106279 7.785709 5.646364 3.738568 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794195 4.299041 4.957659 2.474301 0.000000 41 H 8.255259 8.934916 10.239079 7.430297 5.488422 42 H 11.064653 12.305153 14.008914 11.656879 9.532547 43 H 9.639752 11.172559 13.160208 11.560804 9.223195 44 H 5.871955 7.101161 9.046200 8.177889 5.946948 45 H 4.768123 5.600748 7.373702 6.505262 4.387983 46 H 5.851107 6.848709 8.429573 6.410256 4.094329 47 H 5.432426 6.912629 8.817648 7.581223 5.221603 48 H 6.728998 8.089110 9.905005 8.107837 5.730523 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483232 5.988704 4.535305 0.000000 45 H 4.534610 7.173662 6.082565 1.773231 0.000000 46 H 3.530200 6.484320 6.125640 4.746572 4.370152 47 H 4.906260 6.926891 6.029329 4.904035 4.842029 48 H 3.533059 5.199057 4.622402 4.430390 4.739736 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372065 0.0717521 0.0647783 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59650 -24.54707 -24.53269 -18.99406 -14.27994 Alpha occ. eigenvalues -- -14.21721 -14.21297 -14.19409 -14.18205 -10.16105 Alpha occ. eigenvalues -- -10.15668 -10.15521 -10.15164 -10.12673 -10.12635 Alpha occ. eigenvalues -- -10.11991 -10.11664 -10.11397 -10.10868 -10.10576 Alpha occ. eigenvalues -- -10.10460 -10.10383 -10.09715 -10.09684 -10.09565 Alpha occ. eigenvalues -- -10.09163 -10.08998 -10.08760 -10.08690 -10.08182 Alpha occ. eigenvalues -- -10.06957 -7.95068 -5.86212 -5.85798 -5.85407 Alpha occ. eigenvalues -- -1.21735 -1.20674 -1.04262 -1.01629 -0.95543 Alpha occ. eigenvalues -- -0.87329 -0.87090 -0.84878 -0.84704 -0.81247 Alpha occ. eigenvalues -- -0.79806 -0.78896 -0.77271 -0.74996 -0.73926 Alpha occ. eigenvalues -- -0.72891 -0.71047 -0.70468 -0.64540 -0.63552 Alpha occ. eigenvalues -- -0.61842 -0.60239 -0.59924 -0.58646 -0.57561 Alpha occ. eigenvalues -- -0.56493 -0.56031 -0.53420 -0.53020 -0.51347 Alpha occ. eigenvalues -- -0.50535 -0.50367 -0.49444 -0.48158 -0.47014 Alpha occ. eigenvalues -- -0.45892 -0.45101 -0.44386 -0.44069 -0.43260 Alpha occ. eigenvalues -- -0.43062 -0.42245 -0.41945 -0.41411 -0.40829 Alpha occ. eigenvalues -- -0.40776 -0.40505 -0.40069 -0.39588 -0.39299 Alpha occ. eigenvalues -- -0.38317 -0.38066 -0.37745 -0.37070 -0.35838 Alpha occ. eigenvalues -- -0.35515 -0.35266 -0.34650 -0.34173 -0.33719 Alpha occ. eigenvalues -- -0.32949 -0.32753 -0.32662 -0.31755 -0.31482 Alpha occ. eigenvalues -- -0.30559 -0.29861 -0.28971 -0.27478 -0.27049 Alpha occ. eigenvalues -- -0.26505 -0.25993 -0.25708 -0.24920 -0.24473 Alpha occ. eigenvalues -- -0.23555 -0.22534 -0.21948 Alpha virt. eigenvalues -- -0.09368 -0.06689 -0.05126 -0.04695 -0.03023 Alpha virt. eigenvalues -- -0.02150 -0.01928 -0.00155 0.00444 0.02510 Alpha virt. eigenvalues -- 0.05298 0.06167 0.07191 0.07920 0.08553 Alpha virt. eigenvalues -- 0.09504 0.09915 0.10647 0.11114 0.11335 Alpha virt. eigenvalues -- 0.12274 0.12541 0.12673 0.13606 0.14306 Alpha virt. eigenvalues -- 0.14391 0.14644 0.15029 0.15663 0.15892 Alpha virt. eigenvalues -- 0.16580 0.16758 0.17098 0.18164 0.19073 Alpha virt. eigenvalues -- 0.19947 0.20374 0.20676 0.21239 0.21508 Alpha virt. eigenvalues -- 0.22872 0.23544 0.24025 0.24548 0.25324 Alpha virt. eigenvalues -- 0.26373 0.28043 0.28147 0.29167 0.29770 Alpha virt. eigenvalues -- 0.30905 0.31269 0.32126 0.32970 0.34237 Alpha virt. eigenvalues -- 0.35577 0.36465 0.37472 0.37964 0.39123 Alpha virt. eigenvalues -- 0.40412 0.41230 0.42947 0.44848 0.46339 Alpha virt. eigenvalues -- 0.46999 0.47815 0.48764 0.49184 0.49795 Alpha virt. eigenvalues -- 0.50276 0.51191 0.51656 0.51842 0.52301 Alpha virt. eigenvalues -- 0.53202 0.53588 0.53657 0.54261 0.54629 Alpha virt. eigenvalues -- 0.55031 0.55559 0.55963 0.56459 0.56664 Alpha virt. eigenvalues -- 0.56766 0.57323 0.57772 0.58288 0.58390 Alpha virt. eigenvalues -- 0.58903 0.59448 0.59647 0.60045 0.60735 Alpha virt. eigenvalues -- 0.61680 0.61913 0.63055 0.63469 0.63793 Alpha virt. eigenvalues -- 0.64483 0.65032 0.65090 0.65473 0.66982 Alpha virt. eigenvalues -- 0.68355 0.68673 0.69457 0.70124 0.71313 Alpha virt. eigenvalues -- 0.71521 0.71743 0.72503 0.73306 0.74470 Alpha virt. eigenvalues -- 0.74840 0.75281 0.75905 0.76244 0.76765 Alpha virt. eigenvalues -- 0.77427 0.77838 0.78067 0.78506 0.79264 Alpha virt. eigenvalues -- 0.79409 0.79920 0.80117 0.81079 0.81227 Alpha virt. eigenvalues -- 0.81984 0.82883 0.83158 0.83569 0.84090 Alpha virt. eigenvalues -- 0.84466 0.84909 0.85540 0.86222 0.86369 Alpha virt. eigenvalues -- 0.86820 0.87126 0.87661 0.88200 0.89199 Alpha virt. eigenvalues -- 0.90317 0.90898 0.91822 0.92267 0.92648 Alpha virt. eigenvalues -- 0.94078 0.94245 0.94716 0.96458 0.96850 Alpha virt. eigenvalues -- 0.98435 0.98758 1.00233 1.00707 1.00899 Alpha virt. eigenvalues -- 1.03404 1.04026 1.04982 1.07117 1.08775 Alpha virt. eigenvalues -- 1.09190 1.10064 1.10201 1.10871 1.12468 Alpha virt. eigenvalues -- 1.13105 1.13692 1.15380 1.16086 1.16583 Alpha virt. eigenvalues -- 1.17392 1.18812 1.19114 1.19855 1.20169 Alpha virt. eigenvalues -- 1.20846 1.22418 1.23189 1.25376 1.25577 Alpha virt. eigenvalues -- 1.26753 1.26983 1.27793 1.28060 1.29536 Alpha virt. eigenvalues -- 1.29989 1.31216 1.32640 1.32896 1.33115 Alpha virt. eigenvalues -- 1.33449 1.33556 1.34191 1.34585 1.34961 Alpha virt. eigenvalues -- 1.35764 1.37049 1.37941 1.38792 1.39727 Alpha virt. eigenvalues -- 1.41049 1.42256 1.42726 1.43851 1.44741 Alpha virt. eigenvalues -- 1.46095 1.46359 1.47144 1.48262 1.48588 Alpha virt. eigenvalues -- 1.50057 1.51213 1.52198 1.53448 1.54204 Alpha virt. eigenvalues -- 1.54913 1.55822 1.58531 1.60611 1.60899 Alpha virt. eigenvalues -- 1.61920 1.63809 1.65374 1.67383 1.67535 Alpha virt. eigenvalues -- 1.68933 1.72398 1.72661 1.73393 1.73865 Alpha virt. eigenvalues -- 1.75204 1.75533 1.76152 1.77315 1.78111 Alpha virt. eigenvalues -- 1.78377 1.79206 1.79737 1.80667 1.80973 Alpha virt. eigenvalues -- 1.81852 1.82106 1.82814 1.84300 1.84913 Alpha virt. eigenvalues -- 1.85299 1.85985 1.86543 1.88120 1.88173 Alpha virt. eigenvalues -- 1.88862 1.90182 1.90955 1.91257 1.91670 Alpha virt. eigenvalues -- 1.91985 1.92182 1.92353 1.92964 1.93595 Alpha virt. eigenvalues -- 1.94325 1.95842 1.96353 1.96533 1.97335 Alpha virt. eigenvalues -- 1.98004 1.99235 2.01047 2.01206 2.02523 Alpha virt. eigenvalues -- 2.03329 2.04067 2.04863 2.05951 2.06473 Alpha virt. eigenvalues -- 2.07272 2.07450 2.08364 2.08768 2.10475 Alpha virt. eigenvalues -- 2.10711 2.11516 2.13224 2.14349 2.15272 Alpha virt. eigenvalues -- 2.16130 2.17596 2.20265 2.21429 2.22484 Alpha virt. eigenvalues -- 2.22946 2.24214 2.24491 2.25927 2.26451 Alpha virt. eigenvalues -- 2.26780 2.27761 2.28712 2.29496 2.30227 Alpha virt. eigenvalues -- 2.30425 2.31842 2.32894 2.33058 2.33628 Alpha virt. eigenvalues -- 2.35791 2.36031 2.36252 2.36943 2.37337 Alpha virt. eigenvalues -- 2.39409 2.39862 2.40751 2.41327 2.41402 Alpha virt. eigenvalues -- 2.42353 2.44050 2.44875 2.46346 2.46958 Alpha virt. eigenvalues -- 2.47865 2.48839 2.49544 2.50201 2.51123 Alpha virt. eigenvalues -- 2.52212 2.53328 2.53696 2.55204 2.55927 Alpha virt. eigenvalues -- 2.57405 2.58131 2.58422 2.59465 2.60945 Alpha virt. eigenvalues -- 2.61141 2.61631 2.63255 2.64072 2.64754 Alpha virt. eigenvalues -- 2.65423 2.65978 2.66701 2.67035 2.68191 Alpha virt. eigenvalues -- 2.68855 2.70628 2.71245 2.72273 2.73152 Alpha virt. eigenvalues -- 2.74636 2.76362 2.77598 2.78177 2.78661 Alpha virt. eigenvalues -- 2.80175 2.81521 2.82888 2.84417 2.85427 Alpha virt. eigenvalues -- 2.85941 2.86239 2.87307 2.89838 2.91664 Alpha virt. eigenvalues -- 2.92986 2.94346 2.95914 2.96885 2.98433 Alpha virt. eigenvalues -- 2.99706 3.01100 3.06282 3.08023 3.09946 Alpha virt. eigenvalues -- 3.10411 3.10967 3.12245 3.13121 3.16860 Alpha virt. eigenvalues -- 3.18220 3.22289 3.22585 3.24519 3.26597 Alpha virt. eigenvalues -- 3.30566 3.30774 3.31086 3.34184 3.38409 Alpha virt. eigenvalues -- 3.40709 3.42490 3.43734 3.46146 3.49487 Alpha virt. eigenvalues -- 3.49829 3.51135 3.51489 3.52033 3.54061 Alpha virt. eigenvalues -- 3.57092 3.58586 3.66252 3.81033 3.86009 Alpha virt. eigenvalues -- 3.86637 4.01877 4.12133 4.14227 4.14603 Alpha virt. eigenvalues -- 4.17141 4.18531 4.20956 4.22671 4.23029 Alpha virt. eigenvalues -- 4.26769 4.29898 4.33256 4.34657 4.39018 Alpha virt. eigenvalues -- 4.41333 4.46557 4.48297 4.50836 4.51977 Alpha virt. eigenvalues -- 4.53415 4.55362 4.61009 4.72399 4.73132 Alpha virt. eigenvalues -- 4.76660 4.84092 4.94680 5.00041 5.34780 Alpha virt. eigenvalues -- 5.79222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341099 -0.000066 0.000000 -0.000374 -0.000024 -0.000002 2 F -0.000066 9.157482 0.000000 0.000018 -0.000125 -0.000001 3 F 0.000000 0.000000 9.139958 0.000000 -0.000000 -0.000000 4 O -0.000374 0.000018 0.000000 8.271870 -0.001934 0.002837 5 N -0.000024 -0.000125 -0.000000 -0.001934 6.750788 0.272386 6 N -0.000002 -0.000001 -0.000000 0.002837 0.272386 6.823841 7 N -0.000000 -0.000000 0.000000 -0.000041 -0.082930 -0.067012 8 N -0.077973 -0.000000 0.000000 -0.012830 -0.000001 -0.000020 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000270 -0.118719 0.456940 11 C -0.000000 0.000000 -0.000001 0.000565 0.364887 -0.105875 12 C 0.000821 -0.004993 0.000000 -0.056265 0.240241 -0.049965 13 C 0.001657 0.001025 -0.000034 0.220076 -0.053857 -0.001707 14 C -0.060222 -0.006937 0.000000 -0.047727 0.003626 -0.000001 15 C 0.001239 -0.000067 -0.000000 -0.004509 -0.000087 0.000000 16 C 0.291012 0.000245 -0.000000 -0.007760 0.000029 -0.000033 17 C 0.305227 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086354 0.000000 -0.000000 0.000392 0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002407 -0.000000 -0.000000 0.000071 -0.000000 -0.000002 21 C 0.000261 -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 0.000042 -0.000000 -0.000000 -0.000081 -0.000000 0.000003 26 C -0.000241 -0.055697 0.003249 -0.050565 -0.002889 -0.000007 27 C 0.000003 0.003012 -0.033209 -0.007289 0.000345 0.000062 28 C 0.000000 -0.000079 0.257645 0.000553 -0.000025 0.000001 29 C 0.000000 0.002989 -0.038904 -0.000007 0.000019 0.000000 30 C -0.000001 -0.040459 0.003169 -0.000067 0.000003 0.000001 31 C -0.000013 0.250914 0.000139 0.002241 -0.000890 -0.000013 32 H -0.000000 -0.000000 -0.000000 0.000002 0.005057 -0.047640 33 H -0.000000 0.000107 -0.000000 0.000016 -0.045986 0.002931 34 H 0.000797 0.000002 0.000000 0.281877 -0.000542 0.001917 35 H -0.004859 0.014143 -0.000000 0.003403 -0.000029 -0.000002 36 H -0.030176 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000026 -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 0.000015 -0.000000 -0.000000 0.000130 0.000000 -0.000004 41 H 0.000000 -0.000016 -0.000802 0.011562 -0.000063 0.000027 42 H -0.000000 -0.000020 -0.000916 0.000000 0.000000 0.000000 43 H 0.000000 -0.000164 -0.000020 0.000000 -0.000000 0.000000 44 H 0.000170 0.011656 -0.000000 0.003319 -0.033907 0.002834 45 H -0.001786 0.000143 -0.000000 -0.002544 -0.032571 0.003919 46 H 0.000093 -0.000005 0.000000 0.010950 -0.000002 -0.000000 47 H 0.001279 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000220 0.000067 -0.000000 0.000044 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077973 -0.000000 -0.000000 -0.000000 0.000821 2 F -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.004993 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000041 -0.012830 0.000000 0.000270 0.000565 -0.056265 5 N -0.082930 -0.000001 -0.000000 -0.118719 0.364887 0.240241 6 N -0.067012 -0.000020 -0.000000 0.456940 -0.105875 -0.049965 7 N 6.769199 0.000000 0.000000 0.446668 0.505885 0.005854 8 N 0.000000 7.001403 -0.000000 -0.000000 -0.000002 -0.004894 9 N 0.000000 -0.000000 6.725382 -0.000000 -0.000000 0.000000 10 C 0.446668 -0.000000 -0.000000 4.731703 -0.129463 0.008985 11 C 0.505885 -0.000002 -0.000000 -0.129463 4.737608 -0.035021 12 C 0.005854 -0.004894 0.000000 0.008985 -0.035021 5.058124 13 C 0.000039 -0.001661 -0.000000 0.000229 -0.004454 0.330038 14 C -0.000000 -0.061182 0.000000 0.000006 0.000105 -0.071027 15 C 0.000000 -0.003670 -0.000000 -0.000000 -0.000000 0.004954 16 C -0.000000 0.397490 0.000000 0.000001 -0.000010 -0.006618 17 C 0.000000 -0.110592 -0.000000 0.000000 0.000000 -0.000051 18 C -0.000000 0.414732 -0.000000 -0.000000 -0.000000 -0.000028 19 C -0.000000 -0.000000 0.867964 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.059865 0.000009 0.000000 -0.000000 0.000022 21 C -0.000000 0.004443 -0.000089 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000124 0.000263 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000007 -0.089372 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000575 0.000300 0.000000 0.000000 -0.000000 25 C 0.000000 -0.006843 -0.000088 0.000000 0.000000 -0.000004 26 C -0.000239 0.000024 0.000000 -0.000053 0.004038 -0.068169 27 C -0.000278 0.000001 -0.000000 0.000124 0.001600 0.000121 28 C -0.000029 0.000000 0.000000 0.000004 0.000020 0.000015 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000070 -0.000001 30 C 0.000007 0.000000 0.000000 -0.000001 -0.000487 -0.000035 31 C 0.000063 0.000003 0.000000 0.000003 -0.000192 0.000629 32 H -0.040592 0.000000 -0.000000 0.404618 0.006507 -0.000132 33 H 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3 F -0.330275 4 O -0.618341 5 N -0.262801 6 N -0.295413 7 N -0.509018 8 N -0.540657 9 N -0.505807 10 C 0.192556 11 C 0.262161 12 C -0.104206 13 C 0.313884 14 C -0.145442 15 C -0.369882 16 C 0.073008 17 C -0.414486 18 C 0.310427 19 C 0.266735 20 C 0.071932 21 C -0.158563 22 C -0.135244 23 C 0.064123 24 C -0.131190 25 C -0.143954 26 C -0.049456 27 C -0.211190 28 C 0.424226 29 C -0.211543 30 C -0.204782 31 C 0.363843 32 H 0.162984 33 H 0.170767 34 H 0.362111 35 H 0.144286 36 H 0.200884 37 H 0.145749 38 H 0.178647 39 H 0.180443 40 H 0.162025 41 H 0.192839 42 H 0.178388 43 H 0.179280 44 H 0.163028 45 H 0.163060 46 H 0.149835 47 H 0.141434 48 H 0.140573 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316194 2 F -0.333170 3 F -0.330275 4 O -0.256231 5 N -0.262801 6 N -0.295413 7 N -0.509018 8 N -0.540657 9 N -0.505807 10 C 0.355540 11 C 0.432928 12 C 0.221882 13 C 0.313884 14 C -0.001155 15 C 0.061960 16 C 0.073008 17 C -0.213602 18 C 0.310427 19 C 0.266735 20 C 0.071932 21 C -0.012814 22 C 0.043402 23 C 0.064123 24 C 0.049254 25 C 0.018070 26 C -0.049456 27 C -0.018352 28 C 0.424226 29 C -0.033156 30 C -0.025502 31 C 0.363843 Electronic spatial extent (au): = 100047.0216 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4801 Y= 0.7059 Z= -2.8371 Tot= 9.9206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.6328 YY= -192.2567 ZZ= -228.6210 XY= -76.5705 XZ= -73.4808 YZ= -4.1446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2040 YY= 13.5801 ZZ= -22.7842 XY= -76.5705 XZ= -73.4808 YZ= -4.1446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.5809 YYY= -5015.3730 ZZZ= -3848.7701 XYY= -809.0731 XXY= -1640.3897 XXZ= -1176.9161 XZZ= -854.0109 YZZ= -1540.5584 YYZ= -1151.0714 XYZ= -440.9695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3931.9110 YYYY= -92055.6834 ZZZZ= -58301.7475 XXXY= -1956.1161 XXXZ= -2505.2834 YYYX= -9705.0766 YYYZ= -26166.0756 ZZZX= -10951.8881 ZZZY= -23710.9523 XXYY= -15739.6995 XXZZ= -10506.8663 YYZZ= -21408.6447 XXYZ= -8188.4466 YYXZ= -3926.5480 ZZXY= -4466.5776 N-N= 3.123666170148D+03 E-N=-1.044961846275D+04 KE= 1.783684848286D+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=toluene)\\gaussian input\\0,1\S,-2.93679770 94,8.0349929425,6.7045017974\F,-2.0234614089,10.8010437243,2.880056445 7\F,2.3452741387,9.5203111587,-0.0766557115\O,1.115323145,8.3958948385 ,4.4127985232\N,1.136697439,11.1755751934,5.0437873959\N,2.1991105074, 10.9061593945,5.8471338394\N,2.7010811317,12.5687920951,4.3756435594\N ,-0.4730391614,7.3436565323,6.4990748289\N,3.6819310512,4.1638216531,1 2.0598417703\C,3.0994290359,11.7717121705,5.4019774172\C,1.4609567807, 12.1574419629,4.1751376373\C,-0.0685182855,10.3822514939,5.1298214967\ C,-0.0378571434,9.1657093739,4.1698137108\C,-1.3244678554,8.3026677266 ,4.3775147567\C,-1.3162494464,7.0799514084,3.4601265362\C,-1.447699178 4,7.8738106014,5.8096290494\C,-2.1679610657,7.3423442188,8.0697520214\ C,-0.8568418651,7.038215921,7.7877427012\C,2.9104280841,4.6563024063,1 1.3328802683\C,0.1079474779,6.4327410843,8.7071372874\C,-0.1943763734, 6.2558750271,10.0665935771\C,0.7175989671,5.6746698745,10.929420298\C, 1.9681986837,5.2551660624,10.4481073143\C,2.2831919683,5.4311253977,9. 0925343269\C,1.3617137374,6.0127844713,8.2376506772\C,0.0547686364,9.6 537891233,2.7331576352\C,1.1680566605,9.345049556,1.9499459653\C,1.260 236433,9.832917147,0.6551117093\C,0.277546691,10.6311248997,0.08881012 8\C,-0.8375301744,10.9462830585,0.8580295603\C,-0.9274356472,10.457420 7353,2.1511954648\H,4.0838673415,11.8316023409,5.8452032503\H,0.766755 1116,12.5362401405,3.4363695045\H,0.999882805,7.991245241,5.2902703146 \H,-2.1900331138,8.9268581522,4.1351986492\H,-2.7166367172,7.183974491 ,8.9869442544\H,-1.1514536766,6.5863523095,10.4586397461\H,0.474963898 5,5.5446602315,11.9787228471\H,3.2493628067,5.1082525141,8.7194051424\ H,1.6038472963,6.1430867975,7.1885354273\H,1.9597095792,8.7326848306,2 .3625510209\H,0.3870935978,10.99492365,-0.9261820791\H,-1.6367048355,1 1.5673173449,0.4696161922\H,-0.9297462169,11.0197869519,4.915897084\H, -0.1421072349,10.0360417703,6.1633818916\H,-0.4278657897,6.472968919,3 .6492060997\H,-2.2015989443,6.4621940327,3.6273717212\H,-1.305950162,7 .3852180293,2.4105559459\\Version=ES64L-G16RevA.03\HF=-1795.2803081\RM SD=8.919e-09\RMSF=1.064e-06\Dipole=-3.7297437,0.277732,-1.1161906\Quad rupole=6.8429626,10.0965017,-16.9394643,-56.9283198,-54.6311993,-3.081 3917\PG=C01 [X(C22H17F2N5O1S1)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 8 hours 55 minutes 5.2 seconds. Elapsed time: 0 days 2 hours 14 minutes 4.9 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 20:16:50 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-36835.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9367977094,8.0349929425,6.7045017974 F,0,-2.0234614089,10.8010437243,2.8800564457 F,0,2.3452741387,9.5203111587,-0.0766557115 O,0,1.115323145,8.3958948385,4.4127985232 N,0,1.136697439,11.1755751934,5.0437873959 N,0,2.1991105074,10.9061593945,5.8471338394 N,0,2.7010811317,12.5687920951,4.3756435594 N,0,-0.4730391614,7.3436565323,6.4990748289 N,0,3.6819310512,4.1638216531,12.0598417703 C,0,3.0994290359,11.7717121705,5.4019774172 C,0,1.4609567807,12.1574419629,4.1751376373 C,0,-0.0685182855,10.3822514939,5.1298214967 C,0,-0.0378571434,9.1657093739,4.1698137108 C,0,-1.3244678554,8.3026677266,4.3775147567 C,0,-1.3162494464,7.0799514084,3.4601265362 C,0,-1.4476991784,7.8738106014,5.8096290494 C,0,-2.1679610657,7.3423442188,8.0697520214 C,0,-0.8568418651,7.038215921,7.7877427012 C,0,2.9104280841,4.6563024063,11.3328802683 C,0,0.1079474779,6.4327410843,8.7071372874 C,0,-0.1943763734,6.2558750271,10.0665935771 C,0,0.7175989671,5.6746698745,10.929420298 C,0,1.9681986837,5.2551660624,10.4481073143 C,0,2.2831919683,5.4311253977,9.0925343269 C,0,1.3617137374,6.0127844713,8.2376506772 C,0,0.0547686364,9.6537891233,2.7331576352 C,0,1.1680566605,9.345049556,1.9499459653 C,0,1.260236433,9.832917147,0.6551117093 C,0,0.277546691,10.6311248997,0.088810128 C,0,-0.8375301744,10.9462830585,0.8580295603 C,0,-0.9274356472,10.4574207353,2.1511954648 H,0,4.0838673415,11.8316023409,5.8452032503 H,0,0.7667551116,12.5362401405,3.4363695045 H,0,0.999882805,7.991245241,5.2902703146 H,0,-2.1900331138,8.9268581522,4.1351986492 H,0,-2.7166367172,7.183974491,8.9869442544 H,0,-1.1514536766,6.5863523095,10.4586397461 H,0,0.4749638985,5.5446602315,11.9787228471 H,0,3.2493628067,5.1082525141,8.7194051424 H,0,1.6038472963,6.1430867975,7.1885354273 H,0,1.9597095792,8.7326848306,2.3625510209 H,0,0.3870935978,10.99492365,-0.9261820791 H,0,-1.6367048355,11.5673173449,0.4696161922 H,0,-0.9297462169,11.0197869519,4.915897084 H,0,-0.1421072349,10.0360417703,6.1633818916 H,0,-0.4278657897,6.472968919,3.6492060997 H,0,-2.2015989443,6.4621940327,3.6273717212 H,0,-1.305950162,7.3852180293,2.4105559459 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7448 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7131 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3604 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3456 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4077 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9732 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3589 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3505 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4454 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) 1.3219 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3063 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3789 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1689 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) 1.0924 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) 1.4245 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4039 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) 1.4042 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0848 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4028 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) 89.3331 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6105 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.6744 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.5222 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6079 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.7107 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9466 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.0545 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.9352 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.1152 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.948 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.729 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.6535 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.6142 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.1732 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.9842 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.6428 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.6264 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.7891 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.4835 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7866 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.452 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.7869 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5582 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.5452 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.6715 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 110.9446 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.6302 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.86 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.1651 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1236 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.0293 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.1777 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.8598 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6652 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.5639 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.2818 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2129 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8031 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.2339 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.9616 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7249 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5226 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7442 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0827 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.681 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2338 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2249 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1714 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6036 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9919 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.0752 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.9298 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9233 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.4088 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.6672 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1192 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2924 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.5883 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9835 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.6707 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3457 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9087 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.1572 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.9331 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5243 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.4045 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.0364 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9431 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.639 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.4153 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.6632 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8824 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.4544 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.2066 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.2637 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5296 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2296 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5125 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2578 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2664 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.5979 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.1299 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9178 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0857 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0277 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.5585 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2643 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.7765 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 68.4488 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -52.473 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -172.8727 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5504 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 175.9407 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.6836 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.9337 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -175.5279 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 5.0894 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -90.244 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 146.9028 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 29.9818 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 84.1189 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -38.7344 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -155.6554 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2671 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.2886 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1211 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6679 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.4754 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.8278 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2187 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.7967 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.4331 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.8933 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.9514 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 176.4107 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.0118 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.8723 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -61.6684 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.9091 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.4291 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 58.0301 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 179.6077 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -58.0429 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 64.539 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -177.507 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -179.1007 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -56.5187 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 61.4353 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.0017 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -177.4164 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -59.4623 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -1.9567 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7475 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 116.879 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9118 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -122.2157 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.9935 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.1265 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.3253 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5954 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.7247 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.4742 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 175.5534 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.8308 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.9704 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.1089 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 132.1954 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.2611 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -104.7692 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 74.7743 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 14.3449 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.1116 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4478 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.8663 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.4927 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.9258 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.2678 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.8792 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.3432 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.5097 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.5515 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.104 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3037 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.0407 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.6299 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0069 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2269 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8636 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1569 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8587 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.195 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5068 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9955 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.071 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2915 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6331 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9291 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0247 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1465 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9491 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0046 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6386 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8991 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2651 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -177.9014 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.5073 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0046 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.4134 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -1.267 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 177.8429 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.1305 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.0206 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9415 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0285 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.5374 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.3756 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9579 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0471 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.0451 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.8657 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0284 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.8956 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.8812 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.0141 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.1277 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0039 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.7424 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.8662 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 -2.936798 8.034993 6.704502 2 9 0 -2.023461 10.801044 2.880056 3 9 0 2.345274 9.520311 -0.076656 4 8 0 1.115323 8.395895 4.412799 5 7 0 1.136697 11.175575 5.043787 6 7 0 2.199111 10.906159 5.847134 7 7 0 2.701081 12.568792 4.375644 8 7 0 -0.473039 7.343657 6.499075 9 7 0 3.681931 4.163822 12.059842 10 6 0 3.099429 11.771712 5.401977 11 6 0 1.460957 12.157442 4.175138 12 6 0 -0.068518 10.382251 5.129821 13 6 0 -0.037857 9.165709 4.169814 14 6 0 -1.324468 8.302668 4.377515 15 6 0 -1.316249 7.079951 3.460127 16 6 0 -1.447699 7.873811 5.809629 17 6 0 -2.167961 7.342344 8.069752 18 6 0 -0.856842 7.038216 7.787743 19 6 0 2.910428 4.656302 11.332880 20 6 0 0.107947 6.432741 8.707137 21 6 0 -0.194376 6.255875 10.066594 22 6 0 0.717599 5.674670 10.929420 23 6 0 1.968199 5.255166 10.448107 24 6 0 2.283192 5.431125 9.092534 25 6 0 1.361714 6.012784 8.237651 26 6 0 0.054769 9.653789 2.733158 27 6 0 1.168057 9.345050 1.949946 28 6 0 1.260236 9.832917 0.655112 29 6 0 0.277547 10.631125 0.088810 30 6 0 -0.837530 10.946283 0.858030 31 6 0 -0.927436 10.457421 2.151195 32 1 0 4.083867 11.831602 5.845203 33 1 0 0.766755 12.536240 3.436370 34 1 0 0.999883 7.991245 5.290270 35 1 0 -2.190033 8.926858 4.135199 36 1 0 -2.716637 7.183974 8.986944 37 1 0 -1.151454 6.586352 10.458640 38 1 0 0.474964 5.544660 11.978723 39 1 0 3.249363 5.108253 8.719405 40 1 0 1.603847 6.143087 7.188535 41 1 0 1.959710 8.732685 2.362551 42 1 0 0.387094 10.994924 -0.926182 43 1 0 -1.636705 11.567317 0.469616 44 1 0 -0.929746 11.019787 4.915897 45 1 0 -0.142107 10.036042 6.163382 46 1 0 -0.427866 6.472969 3.649206 47 1 0 -2.201599 6.462194 3.627372 48 1 0 -1.305950 7.385218 2.410556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807453 0.000000 3 F 8.722990 5.428469 0.000000 4 O 4.669244 4.240991 4.788767 0.000000 5 N 5.405052 3.848196 5.515387 2.850478 0.000000 6 N 5.946110 5.161852 6.085493 3.087611 1.358923 7 N 7.600302 5.261465 5.407662 4.464200 2.198810 8 N 2.567149 5.239717 7.478031 2.825358 4.403716 9 N 9.352711 12.683559 13.333162 9.109072 10.240504 10 C 7.217733 5.791916 5.971011 4.038724 2.082305 11 C 6.537011 3.957047 5.080770 3.784862 1.350466 12 C 4.026943 3.009756 5.803166 2.420995 1.445444 13 C 4.013355 2.877571 4.882372 1.407651 2.486558 14 C 2.843611 2.995473 5.898245 2.441826 3.841204 15 C 3.750234 3.831861 5.645435 2.924352 5.029818 16 C 1.744761 4.181219 7.193466 2.965264 4.262308 17 C 1.713120 6.238303 9.564350 5.026254 5.896685 18 C 2.548174 6.293271 8.846644 4.137992 5.349881 19 C 8.187032 11.556442 12.415937 8.068115 9.230370 20 C 3.980984 7.588138 9.575685 4.828056 6.080537 21 C 4.689328 8.697725 10.954080 6.185499 7.155682 22 C 6.064295 9.929017 11.771661 7.073161 8.066987 23 C 6.767644 10.196348 11.362407 6.856860 8.059114 24 C 6.303262 9.272441 10.039887 5.661599 7.120780 25 C 4.991700 7.942963 9.077325 4.513249 6.075015 26 C 5.228914 2.378405 3.627573 2.351227 2.970760 27 C 6.416532 3.629161 2.350249 2.639947 3.594950 28 C 7.579099 4.082930 1.345553 4.025698 4.591129 29 C 7.799954 3.621404 2.353037 4.939129 5.058297 30 C 6.860304 2.348642 3.610717 4.791085 4.633651 31 C 5.535187 1.360363 4.068430 3.679348 3.625394 32 H 8.027601 6.866849 6.590386 4.761105 3.123852 33 H 6.682680 3.332521 4.891717 4.268181 2.138237 34 H 4.183231 4.779614 5.740385 0.973152 3.196784 35 H 2.820355 2.261791 6.217790 3.359221 4.116965 36 H 2.445863 7.131463 10.640971 6.088963 6.806581 37 H 4.402223 8.715443 11.481623 6.705589 7.457696 38 H 6.757165 10.800807 12.831057 8.110660 8.957590 39 H 7.134019 9.711258 9.882020 5.823193 7.401752 40 H 4.942778 7.308688 8.046015 3.608118 5.490365 41 H 6.581420 4.517917 2.592054 2.242751 3.719421 42 H 8.833843 4.509525 2.594349 5.982473 6.019558 43 H 7.282950 2.558706 4.510521 5.760231 5.363606 44 H 4.017009 2.321359 6.156279 3.364554 2.076250 45 H 3.479555 3.860693 6.737293 2.708460 2.046306 46 H 4.250822 4.676510 5.555056 2.581114 5.148516 47 H 3.533121 4.406340 6.614072 3.918937 5.946967 48 H 4.638948 3.521806 4.906759 3.300456 5.221805 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500760 6.471943 0.000000 9 N 9.287390 11.430332 7.635264 0.000000 10 C 1.325865 1.359183 5.794293 10.126523 0.000000 11 C 2.214983 1.321862 5.684501 11.445490 2.082910 12 C 2.435397 3.608383 3.357313 10.037924 3.469951 13 C 3.293417 4.373228 2.989100 10.055260 4.260521 14 C 4.620991 5.865566 2.479042 10.060429 5.714425 15 C 5.717992 6.863271 3.164767 10.365362 6.729162 16 C 4.742970 6.427406 1.306278 8.896195 6.003015 17 C 6.059053 8.041751 2.310798 7.761769 7.381173 18 C 5.297716 7.408678 1.378863 6.863923 6.614374 19 C 8.346263 10.538238 6.483471 1.168857 9.265009 20 C 5.706492 7.945898 2.458221 5.400183 6.955405 21 C 6.719953 8.979059 3.740068 4.834820 7.939286 22 C 7.442647 9.716744 4.881710 3.513941 8.567360 23 C 7.290816 9.534205 5.090805 2.593376 8.319164 24 C 6.365194 8.565628 4.240356 3.516738 7.381700 25 C 5.510075 7.725946 2.856604 4.838514 6.650259 26 C 3.982899 4.265908 4.449430 11.414162 4.569262 27 C 4.322986 4.315865 5.233865 11.635063 4.640626 28 C 5.384276 4.837706 6.584267 12.964224 5.447411 29 C 6.076705 5.291976 7.243088 14.025742 6.123210 30 C 5.840716 5.246705 6.703220 13.853083 6.068644 31 C 4.861750 4.751020 5.367128 12.610984 5.339530 32 H 2.099704 2.148291 6.429199 9.878165 1.081275 33 H 3.243546 2.150561 6.154688 12.367696 3.144755 34 H 3.200776 4.968355 2.012481 8.226157 4.325795 35 H 5.110082 6.102827 3.323027 10.952920 6.138105 36 H 6.919367 8.922557 3.353912 7.713993 8.229577 37 H 7.152133 9.361328 4.088020 5.638627 8.398083 38 H 8.325547 10.587768 5.844796 3.492554 9.429612 39 H 6.555051 8.650348 4.876800 3.498226 7.445099 40 H 4.984030 7.099716 2.496033 5.653808 6.091796 41 H 4.113833 4.395212 4.995848 10.857164 4.446657 42 H 7.012068 5.995078 8.319016 15.038508 6.928619 43 H 6.638396 5.922532 7.453040 14.745608 6.841120 44 H 3.266475 3.984244 4.028519 10.922810 4.127459 45 H 2.517622 4.206489 2.733339 9.158301 3.754976 46 H 5.602238 6.890361 2.980250 9.641648 6.602325 47 H 6.636446 7.866811 3.465772 10.535891 7.709806 48 H 6.040906 6.840125 4.172704 11.329831 6.899080 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346182 1.550010 0.000000 14 C 4.760129 2.543235 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528628 0.000000 16 C 5.429672 2.942202 2.519058 1.500019 2.483476 17 C 7.177899 4.721429 4.803282 3.907214 4.694988 18 C 6.680537 4.343797 4.276257 3.667038 4.352133 19 C 10.469066 8.952014 8.963072 8.922300 9.258463 20 C 7.425756 5.331694 5.298838 4.928902 5.475248 21 C 8.501639 6.435413 6.577511 6.150779 6.751526 22 C 9.391446 7.510969 7.645283 7.348733 7.867764 23 C 9.340710 7.662858 7.663784 7.548577 7.934061 24 C 8.372586 6.763674 6.600573 6.594875 6.884666 25 C 7.366863 5.549451 5.333576 5.230658 5.579881 26 C 3.213246 2.507958 1.520126 2.536086 3.005464 27 C 3.598169 3.566022 2.532628 3.632125 3.685525 28 C 4.223066 4.700041 3.805699 4.783163 4.699490 29 C 4.519754 5.059001 4.347587 5.136258 5.149446 30 C 4.213449 4.376953 3.844195 4.428610 4.684933 31 C 3.562419 3.100903 2.556304 3.123635 3.643045 32 H 3.126492 4.455861 5.186765 6.622505 7.578129 33 H 1.082212 2.864460 3.542008 4.814780 5.840425 34 H 4.337431 2.623764 1.926576 2.516488 3.089393 35 H 4.875243 2.758309 2.165666 1.094319 2.151810 36 H 8.083387 5.667354 5.857293 4.943324 5.702422 37 H 8.794551 6.631584 6.887853 6.321056 7.017833 38 H 10.276040 8.402685 8.622879 8.283895 8.839233 39 H 8.575537 7.190863 6.925861 7.069387 7.238261 40 H 6.728555 5.000563 4.576475 4.597897 4.827599 41 H 3.906813 3.806910 2.728366 3.876960 3.829897 42 H 5.341170 6.103944 5.431002 6.189256 6.121118 43 H 4.865660 5.057777 4.692067 5.101676 5.402064 44 H 2.749263 1.092670 2.188541 2.797927 4.217933 45 H 3.320131 1.092485 2.177765 2.755337 4.174287 46 H 6.013110 4.195693 2.770197 2.163822 1.092430 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791687 4.231767 2.805922 2.170480 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532469 1.463798 4.231331 0.000000 21 C 4.723376 3.010453 2.498816 3.715094 1.403853 22 C 5.978043 4.391503 3.769385 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806812 24 C 5.537484 4.950920 3.760988 2.452127 2.425583 25 C 4.153493 3.775516 2.485139 3.717392 1.403108 26 C 3.858809 6.225957 5.763774 10.348183 6.787224 27 C 4.889159 7.252025 6.595572 10.632952 7.434044 28 C 6.143294 8.540046 7.947754 11.980618 8.816126 29 C 6.580807 8.971735 8.571429 13.002295 9.588053 30 C 5.859243 8.171130 7.955771 12.780201 9.103542 31 C 4.508864 6.802346 6.592921 11.518920 7.762116 32 H 6.801736 8.011705 7.152665 9.109143 7.290151 33 H 5.681058 7.553631 7.197137 11.359737 8.091213 34 H 2.504832 4.264015 3.254698 7.161366 3.859982 35 H 2.112744 4.241684 4.322667 9.800968 5.692447 36 H 3.490187 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703996 2.724824 4.581296 2.162741 38 H 6.868718 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592742 2.151225 41 H 4.922443 7.179335 6.343256 9.898867 6.998038 42 H 7.647154 10.039745 9.650668 14.029610 10.662658 43 H 6.495649 8.711756 8.641523 13.654635 9.862274 44 H 3.311223 5.000356 4.909758 9.819295 6.040803 45 H 2.550481 3.872252 3.483727 8.061221 4.417804 46 H 2.769448 4.829593 4.198930 8.572242 5.086392 47 H 2.706155 4.528856 4.410086 9.421726 5.580223 48 H 3.436934 5.724631 5.407055 10.238784 6.523286 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788338 2.414110 1.385018 0.000000 26 C 8.086234 9.135177 9.084577 7.952260 6.727887 27 C 8.790858 9.711105 9.464994 8.220639 7.118759 28 C 10.172862 11.097157 10.833272 9.571432 8.491090 29 C 10.905122 11.928073 11.792976 10.589129 9.429109 30 C 10.354285 11.473502 11.499153 10.390522 9.145211 31 C 8.991323 10.131045 10.212096 9.151719 7.876543 32 H 8.198307 8.665382 8.301343 7.399574 6.855112 33 H 9.182953 10.160186 10.179488 9.207303 8.121684 34 H 5.220252 6.102968 5.918365 4.760074 3.568232 35 H 6.804281 8.074187 8.403870 7.536914 6.159289 36 H 2.896344 4.224357 5.272853 5.299237 4.308836 37 H 1.085777 2.132172 3.391813 3.872671 3.402614 38 H 2.147110 1.084809 2.157856 3.407736 3.873124 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397935 2.143271 1.084551 41 H 8.374183 9.180716 8.801672 7.503173 6.501712 42 H 11.984899 12.998832 12.838192 11.615753 10.476041 43 H 11.063169 12.234114 12.345399 11.285972 10.009281 44 H 7.054452 8.212581 8.499076 7.681172 6.430778 45 H 5.433917 6.517345 6.757887 5.972208 4.769766 46 H 6.425302 7.412887 7.310898 6.169692 4.946533 47 H 6.747969 7.903279 8.084959 7.144540 5.844129 48 H 7.818307 8.921422 8.936409 7.832576 6.554009 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386762 0.000000 29 C 2.827966 2.431219 1.386907 0.000000 30 C 2.445985 2.789016 2.383565 1.390834 0.000000 31 C 1.396148 2.380958 2.722899 2.394909 1.385405 32 H 5.537268 5.464241 6.237362 7.004662 7.062283 33 H 3.051222 3.543190 3.909843 3.882646 3.427759 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744683 4.028273 4.983604 5.036540 4.080095 36 H 7.272587 8.323487 9.604783 10.001238 9.152336 37 H 8.399239 9.240585 10.604980 11.222103 10.548899 38 H 10.126301 10.747079 12.133836 12.933720 12.432618 39 H 8.167159 8.252749 9.555726 10.668692 10.610680 40 H 5.880057 6.155103 7.511228 8.503391 8.313021 41 H 2.148158 1.082565 2.148284 3.406412 3.871453 42 H 3.911502 3.406479 2.147819 1.083771 2.164597 43 H 3.412666 3.872536 3.381541 2.164677 1.084080 44 H 2.756732 4.000299 4.935481 4.990930 4.059581 45 H 3.457067 4.466211 5.687607 6.118060 5.427607 46 H 3.345101 3.699095 4.806614 5.519446 5.288575 47 H 4.009625 4.741223 5.672778 6.003963 5.443987 48 H 2.664966 3.189641 3.957035 4.293469 3.912920 31 32 33 34 35 31 C 0.000000 32 H 6.375518 0.000000 33 H 2.973793 4.159595 0.000000 34 H 4.432874 4.956536 4.914089 0.000000 35 H 2.805894 7.122042 4.717902 3.519251 0.000000 36 H 7.787436 8.815772 8.461066 5.303735 5.182122 37 H 9.167823 8.729549 9.401754 5.771829 6.822208 38 H 11.076201 9.495783 11.042605 7.141198 8.947756 39 H 9.444608 7.359407 9.447159 5.013060 8.073644 40 H 7.098990 6.349350 7.460019 2.717328 5.609436 41 H 3.369717 5.122910 4.128348 3.168997 4.516674 42 H 3.389270 7.760015 4.642376 6.931225 6.044506 43 H 2.136034 7.854408 3.939169 6.555806 4.551340 44 H 2.821318 5.163233 2.714176 3.610497 2.564793 45 H 4.109981 4.602623 3.809674 2.499532 3.088335 46 H 4.285961 7.341191 6.183500 2.652682 3.059901 47 H 4.445720 8.558996 6.763257 3.918254 2.516464 48 H 3.106279 7.785709 5.646364 3.738568 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457846 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794195 4.299041 4.957659 2.474301 0.000000 41 H 8.255259 8.934916 10.239079 7.430297 5.488422 42 H 11.064653 12.305153 14.008914 11.656879 9.532547 43 H 9.639752 11.172559 13.160208 11.560804 9.223195 44 H 5.871955 7.101161 9.046200 8.177889 5.946948 45 H 4.768123 5.600748 7.373702 6.505262 4.387983 46 H 5.851107 6.848709 8.429573 6.410256 4.094329 47 H 5.432426 6.912629 8.817648 7.581223 5.221603 48 H 6.728998 8.089110 9.905005 8.107837 5.730523 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483232 5.988704 4.535305 0.000000 45 H 4.534610 7.173662 6.082565 1.773231 0.000000 46 H 3.530200 6.484320 6.125640 4.746572 4.370152 47 H 4.906260 6.926891 6.029329 4.904035 4.842029 48 H 3.533059 5.199057 4.622402 4.430390 4.739736 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771295 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372065 0.0717521 0.0647783 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6661701479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-36835.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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1101 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 852. Error on total polarization charges = 0.00610 SCF Done: E(RM06L) = -1795.28030812 A.U. after 2 cycles NFock= 2 Conv=0.88D-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 0.13268642D+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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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 1.42D+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= 1.53D+02 2.13D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.91D+00 1.59D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.27D-02 8.16D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.81D-05 5.24D-04. 121 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 5.75D-08 2.14D-05. 29 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.21D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.11D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 873 with 147 vectors. Isotropic polarizability for W= 0.000000 336.70 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 -- -88.59650 -24.54707 -24.53269 -18.99406 -14.27994 Alpha occ. eigenvalues -- -14.21721 -14.21297 -14.19409 -14.18205 -10.16105 Alpha occ. eigenvalues -- -10.15668 -10.15521 -10.15164 -10.12673 -10.12635 Alpha occ. eigenvalues -- -10.11991 -10.11665 -10.11397 -10.10868 -10.10576 Alpha occ. eigenvalues -- -10.10460 -10.10383 -10.09715 -10.09684 -10.09565 Alpha occ. eigenvalues -- -10.09163 -10.08998 -10.08760 -10.08690 -10.08182 Alpha occ. eigenvalues -- -10.06957 -7.95068 -5.86212 -5.85798 -5.85407 Alpha occ. eigenvalues -- -1.21735 -1.20674 -1.04262 -1.01629 -0.95543 Alpha occ. eigenvalues -- -0.87329 -0.87090 -0.84878 -0.84704 -0.81247 Alpha occ. eigenvalues -- -0.79806 -0.78896 -0.77271 -0.74996 -0.73926 Alpha occ. eigenvalues -- -0.72891 -0.71047 -0.70468 -0.64540 -0.63552 Alpha occ. eigenvalues -- -0.61842 -0.60239 -0.59924 -0.58646 -0.57561 Alpha occ. eigenvalues -- -0.56493 -0.56031 -0.53420 -0.53020 -0.51347 Alpha occ. eigenvalues -- -0.50535 -0.50367 -0.49444 -0.48158 -0.47014 Alpha occ. eigenvalues -- -0.45892 -0.45101 -0.44386 -0.44069 -0.43260 Alpha occ. eigenvalues -- -0.43062 -0.42245 -0.41945 -0.41411 -0.40829 Alpha occ. eigenvalues -- -0.40776 -0.40505 -0.40069 -0.39588 -0.39299 Alpha occ. eigenvalues -- -0.38317 -0.38066 -0.37745 -0.37070 -0.35838 Alpha occ. eigenvalues -- -0.35515 -0.35266 -0.34650 -0.34173 -0.33719 Alpha occ. eigenvalues -- -0.32949 -0.32753 -0.32662 -0.31755 -0.31482 Alpha occ. eigenvalues -- -0.30559 -0.29861 -0.28971 -0.27478 -0.27049 Alpha occ. eigenvalues -- -0.26505 -0.25993 -0.25708 -0.24920 -0.24473 Alpha occ. eigenvalues -- -0.23555 -0.22534 -0.21948 Alpha virt. eigenvalues -- -0.09368 -0.06689 -0.05126 -0.04695 -0.03023 Alpha virt. eigenvalues -- -0.02150 -0.01928 -0.00155 0.00444 0.02510 Alpha virt. eigenvalues -- 0.05298 0.06167 0.07191 0.07920 0.08553 Alpha virt. eigenvalues -- 0.09504 0.09915 0.10647 0.11114 0.11335 Alpha virt. eigenvalues -- 0.12274 0.12541 0.12673 0.13606 0.14306 Alpha virt. eigenvalues -- 0.14391 0.14644 0.15029 0.15663 0.15892 Alpha virt. eigenvalues -- 0.16580 0.16758 0.17098 0.18164 0.19073 Alpha virt. eigenvalues -- 0.19947 0.20374 0.20676 0.21239 0.21508 Alpha virt. eigenvalues -- 0.22872 0.23544 0.24025 0.24548 0.25324 Alpha virt. eigenvalues -- 0.26373 0.28043 0.28147 0.29167 0.29770 Alpha virt. eigenvalues -- 0.30905 0.31269 0.32126 0.32970 0.34237 Alpha virt. eigenvalues -- 0.35577 0.36465 0.37472 0.37964 0.39123 Alpha virt. eigenvalues -- 0.40412 0.41230 0.42947 0.44848 0.46339 Alpha virt. eigenvalues -- 0.46999 0.47815 0.48764 0.49184 0.49795 Alpha virt. eigenvalues -- 0.50276 0.51191 0.51656 0.51842 0.52301 Alpha virt. eigenvalues -- 0.53202 0.53588 0.53657 0.54261 0.54629 Alpha virt. eigenvalues -- 0.55031 0.55559 0.55963 0.56459 0.56664 Alpha virt. eigenvalues -- 0.56766 0.57323 0.57772 0.58288 0.58390 Alpha virt. eigenvalues -- 0.58903 0.59448 0.59647 0.60045 0.60735 Alpha virt. eigenvalues -- 0.61680 0.61913 0.63055 0.63469 0.63793 Alpha virt. eigenvalues -- 0.64483 0.65032 0.65090 0.65473 0.66982 Alpha virt. eigenvalues -- 0.68355 0.68673 0.69457 0.70124 0.71313 Alpha virt. eigenvalues -- 0.71521 0.71743 0.72503 0.73306 0.74470 Alpha virt. eigenvalues -- 0.74840 0.75281 0.75905 0.76244 0.76765 Alpha virt. eigenvalues -- 0.77427 0.77838 0.78067 0.78506 0.79264 Alpha virt. eigenvalues -- 0.79409 0.79920 0.80117 0.81079 0.81227 Alpha virt. eigenvalues -- 0.81984 0.82883 0.83158 0.83569 0.84090 Alpha virt. eigenvalues -- 0.84466 0.84909 0.85540 0.86222 0.86369 Alpha virt. eigenvalues -- 0.86820 0.87126 0.87661 0.88200 0.89199 Alpha virt. eigenvalues -- 0.90317 0.90898 0.91822 0.92267 0.92648 Alpha virt. eigenvalues -- 0.94078 0.94245 0.94716 0.96458 0.96850 Alpha virt. eigenvalues -- 0.98435 0.98758 1.00233 1.00707 1.00899 Alpha virt. eigenvalues -- 1.03404 1.04026 1.04982 1.07117 1.08775 Alpha virt. eigenvalues -- 1.09190 1.10064 1.10201 1.10871 1.12468 Alpha virt. eigenvalues -- 1.13105 1.13692 1.15380 1.16086 1.16583 Alpha virt. eigenvalues -- 1.17392 1.18812 1.19114 1.19855 1.20169 Alpha virt. eigenvalues -- 1.20846 1.22418 1.23189 1.25376 1.25577 Alpha virt. eigenvalues -- 1.26753 1.26983 1.27793 1.28060 1.29536 Alpha virt. eigenvalues -- 1.29989 1.31216 1.32640 1.32896 1.33115 Alpha virt. eigenvalues -- 1.33449 1.33556 1.34191 1.34585 1.34961 Alpha virt. eigenvalues -- 1.35764 1.37049 1.37941 1.38792 1.39727 Alpha virt. eigenvalues -- 1.41049 1.42256 1.42726 1.43851 1.44741 Alpha virt. eigenvalues -- 1.46095 1.46359 1.47144 1.48262 1.48588 Alpha virt. eigenvalues -- 1.50057 1.51213 1.52198 1.53448 1.54204 Alpha virt. eigenvalues -- 1.54913 1.55822 1.58531 1.60611 1.60899 Alpha virt. eigenvalues -- 1.61920 1.63809 1.65374 1.67383 1.67535 Alpha virt. eigenvalues -- 1.68933 1.72398 1.72661 1.73393 1.73865 Alpha virt. eigenvalues -- 1.75204 1.75533 1.76152 1.77315 1.78111 Alpha virt. eigenvalues -- 1.78377 1.79206 1.79737 1.80667 1.80973 Alpha virt. eigenvalues -- 1.81852 1.82106 1.82814 1.84300 1.84913 Alpha virt. eigenvalues -- 1.85299 1.85985 1.86543 1.88120 1.88173 Alpha virt. eigenvalues -- 1.88862 1.90182 1.90955 1.91257 1.91670 Alpha virt. eigenvalues -- 1.91985 1.92182 1.92353 1.92964 1.93595 Alpha virt. eigenvalues -- 1.94325 1.95842 1.96353 1.96533 1.97335 Alpha virt. eigenvalues -- 1.98004 1.99235 2.01047 2.01206 2.02523 Alpha virt. eigenvalues -- 2.03329 2.04067 2.04863 2.05951 2.06473 Alpha virt. eigenvalues -- 2.07272 2.07450 2.08364 2.08768 2.10475 Alpha virt. eigenvalues -- 2.10711 2.11516 2.13224 2.14349 2.15272 Alpha virt. eigenvalues -- 2.16130 2.17596 2.20265 2.21429 2.22484 Alpha virt. eigenvalues -- 2.22946 2.24214 2.24491 2.25927 2.26451 Alpha virt. eigenvalues -- 2.26780 2.27761 2.28712 2.29496 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0.000139 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 O 0.002241 0.000002 0.000016 0.281877 0.003403 0.000000 5 N -0.000890 0.005057 -0.045986 -0.000542 -0.000029 0.000000 6 N -0.000013 -0.047640 0.002931 0.001917 -0.000002 0.000000 7 N 0.000063 -0.040592 -0.027485 0.000004 0.000000 0.000000 8 N 0.000003 0.000000 0.000000 0.040250 0.003896 0.003745 9 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000003 0.404618 0.006415 -0.000000 -0.000000 0.000000 11 C -0.000192 0.006507 0.389874 0.000035 -0.000001 0.000000 12 C 0.000629 -0.000132 0.002847 -0.003322 -0.001348 0.000000 13 C -0.054333 0.000003 -0.000211 -0.022253 -0.029378 0.000001 14 C -0.002993 -0.000000 0.000007 -0.006739 0.374916 -0.000042 15 C -0.001702 0.000000 0.000000 0.000284 -0.034112 0.000001 16 C 0.000066 -0.000000 0.000000 -0.004909 -0.039446 0.002664 17 C 0.000000 -0.000000 -0.000000 0.000297 0.000060 0.366067 18 C 0.000000 0.000000 0.000000 0.000538 0.000001 -0.007232 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.000591 0.000003 -0.003966 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001658 22 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000056 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000019 0.000000 0.000000 25 C -0.000000 0.000000 -0.000000 0.000080 0.000000 -0.000158 26 C 0.455777 0.000000 -0.000777 0.006567 -0.007446 -0.000000 27 C -0.038399 0.000001 -0.000565 0.000199 -0.000090 0.000000 28 C -0.030895 0.000000 -0.000016 -0.000005 0.000005 -0.000000 29 C -0.039572 -0.000000 0.000205 0.000000 -0.000013 0.000000 30 C 0.522858 0.000000 0.000864 0.000003 0.000198 -0.000000 31 C 4.596081 -0.000000 0.000942 -0.000105 0.000116 -0.000000 32 H -0.000000 0.509312 -0.000108 -0.000000 0.000000 -0.000000 33 H 0.000942 -0.000108 0.499864 -0.000002 -0.000002 -0.000000 34 H -0.000105 -0.000000 -0.000002 0.341060 0.000013 -0.000002 35 H 0.000116 0.000000 -0.000002 0.000013 0.577702 -0.000004 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000004 0.465882 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000627 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.000551 -0.000000 -0.000003 41 H 0.003267 0.000000 -0.000001 -0.000234 -0.000021 0.000000 42 H 0.002138 -0.000000 0.000000 -0.000000 0.000000 -0.000000 43 H -0.030091 0.000000 0.000012 -0.000000 0.000003 0.000000 44 H -0.000592 0.000006 0.000425 0.000109 0.000046 0.000000 45 H 0.000037 -0.000019 -0.000123 0.002275 0.000301 -0.000003 46 H 0.000035 -0.000000 -0.000000 -0.000211 0.004850 -0.000000 47 H 0.000053 -0.000000 0.000000 -0.000050 -0.003409 0.000000 48 H 0.000585 -0.000000 0.000000 -0.000018 -0.003781 -0.000000 37 38 39 40 41 42 1 S -0.000026 -0.000000 -0.000000 0.000015 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000016 -0.000020 3 F 0.000000 0.000000 -0.000000 -0.000000 -0.000802 -0.000916 4 O 0.000000 -0.000000 -0.000000 0.000130 0.011562 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000063 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000027 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000010 -0.000000 8 N 0.000000 0.000001 -0.000001 0.008294 0.000003 0.000000 9 N -0.000000 0.000732 0.000705 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000050 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000087 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000006 0.000400 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000018 -0.010441 0.000009 14 C 0.000000 0.000000 -0.000000 0.000006 0.000351 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000025 0.000000 16 C -0.000002 -0.000000 -0.000000 -0.000128 -0.000009 0.000000 17 C 0.003743 0.000001 0.000002 0.000296 0.000000 0.000000 18 C -0.008442 -0.000144 -0.000127 -0.009359 -0.000000 -0.000000 19 C -0.000178 -0.003529 -0.003672 -0.000160 -0.000000 0.000000 20 C -0.035619 0.001519 0.001519 -0.035063 -0.000000 -0.000000 21 C 0.370685 -0.026027 0.000457 0.003890 -0.000000 -0.000000 22 C -0.028446 0.375233 0.003409 0.000511 0.000000 -0.000000 23 C 0.002475 -0.035397 -0.036041 0.002586 -0.000000 0.000000 24 C 0.000572 0.003348 0.376202 -0.032199 0.000000 0.000000 25 C 0.003884 0.000514 -0.025885 0.376291 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.026384 0.000216 27 C -0.000000 -0.000000 0.000000 0.000000 0.370803 0.004010 28 C -0.000000 -0.000000 0.000000 0.000000 -0.033289 -0.030042 29 C 0.000000 0.000000 0.000000 -0.000000 0.004314 0.371135 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000041 -0.025892 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003267 0.002138 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000000 34 H 0.000000 0.000000 -0.000000 0.000551 -0.000234 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000021 0.000000 36 H 0.000627 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.549069 -0.003954 0.000017 -0.000153 0.000000 -0.000000 38 H -0.003954 0.509181 -0.000142 0.000017 0.000000 0.000000 39 H 0.000017 -0.000142 0.506895 -0.003779 0.000000 -0.000000 40 H -0.000153 0.000017 -0.003779 0.526209 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.487885 -0.000133 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000133 0.505316 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004209 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 45 H -0.000000 0.000000 0.000000 0.000001 -0.000016 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000038 0.000024 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000170 -0.001786 0.000093 0.001279 -0.000220 2 F -0.000164 0.011656 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 0.003319 -0.002544 0.010950 0.000176 0.000044 5 N -0.000000 -0.033907 -0.032571 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002834 0.003919 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000096 -0.000197 0.000000 0.000000 -0.000000 8 N 0.000000 0.000172 0.001644 0.003653 -0.000066 0.000060 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000216 -0.000119 0.000000 -0.000000 -0.000000 11 C -0.000005 -0.001487 0.003873 -0.000000 0.000000 0.000001 12 C 0.000006 0.372714 0.379935 0.000377 -0.000057 0.000046 13 C -0.000126 -0.035116 -0.035089 -0.006739 0.004497 -0.007764 14 C 0.000000 0.001359 -0.008232 -0.034609 -0.031271 -0.031143 15 C 0.000001 -0.000140 -0.000011 0.389710 0.388268 0.385447 16 C -0.000000 0.000589 0.003877 -0.008665 -0.004063 0.005634 17 C 0.000000 0.000001 -0.000059 -0.000001 -0.000061 0.000001 18 C -0.000000 -0.000015 0.000576 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 -0.000003 -0.000002 0.000000 0.000000 26 C 0.003639 -0.006932 0.005446 -0.001327 -0.000017 0.007400 27 C 0.000345 -0.000064 -0.000062 0.000345 0.000019 -0.000072 28 C 0.001715 0.000002 0.000001 -0.000004 0.000001 -0.000065 29 C -0.022951 -0.000008 -0.000000 -0.000000 -0.000000 -0.000021 30 C 0.367790 0.000168 -0.000001 0.000003 0.000000 -0.000081 31 C -0.030091 -0.000592 0.000037 0.000035 0.000053 0.000585 32 H 0.000000 0.000006 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000012 0.000425 -0.000123 -0.000000 0.000000 0.000000 34 H -0.000000 0.000109 0.002275 -0.000211 -0.000050 -0.000018 35 H 0.000003 0.000046 0.000301 0.004850 -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 0.000024 0.000002 -0.000018 42 H -0.004209 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.504763 0.000002 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.544669 -0.022843 -0.000014 -0.000002 -0.000003 45 H -0.000000 -0.022843 0.538630 -0.000003 -0.000002 -0.000002 46 H 0.000000 -0.000014 -0.000003 0.545322 -0.027165 -0.026499 47 H 0.000000 -0.000002 -0.000002 -0.027165 0.557206 -0.026752 48 H -0.000001 -0.000003 -0.000002 -0.026499 -0.026752 0.556583 Mulliken charges: 1 1 S 0.316194 2 F -0.333170 3 F -0.330275 4 O -0.618341 5 N -0.262802 6 N -0.295414 7 N -0.509019 8 N -0.540658 9 N -0.505805 10 C 0.192556 11 C 0.262164 12 C -0.104207 13 C 0.313884 14 C -0.145442 15 C -0.369882 16 C 0.073008 17 C -0.414486 18 C 0.310427 19 C 0.266734 20 C 0.071932 21 C -0.158562 22 C -0.135245 23 C 0.064123 24 C -0.131189 25 C -0.143954 26 C -0.049455 27 C -0.211190 28 C 0.424225 29 C -0.211544 30 C -0.204782 31 C 0.363844 32 H 0.162984 33 H 0.170766 34 H 0.362111 35 H 0.144286 36 H 0.200884 37 H 0.145749 38 H 0.178647 39 H 0.180443 40 H 0.162024 41 H 0.192839 42 H 0.178388 43 H 0.179280 44 H 0.163028 45 H 0.163060 46 H 0.149835 47 H 0.141434 48 H 0.140572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316194 2 F -0.333170 3 F -0.330275 4 O -0.256231 5 N -0.262802 6 N -0.295414 7 N -0.509019 8 N -0.540658 9 N -0.505805 10 C 0.355540 11 C 0.432930 12 C 0.221882 13 C 0.313884 14 C -0.001155 15 C 0.061960 16 C 0.073008 17 C -0.213602 18 C 0.310427 19 C 0.266734 20 C 0.071932 21 C -0.012813 22 C 0.043402 23 C 0.064123 24 C 0.049254 25 C 0.018071 26 C -0.049455 27 C -0.018352 28 C 0.424225 29 C -0.033156 30 C -0.025502 31 C 0.363844 APT charges: 1 1 S -0.166904 2 F -0.588558 3 F -0.620721 4 O -0.808313 5 N -0.276859 6 N -0.279264 7 N -0.562094 8 N -0.655332 9 N -0.525704 10 C 0.275290 11 C 0.354549 12 C 0.274731 13 C 0.598083 14 C -0.000907 15 C 0.007267 16 C 0.446882 17 C -0.066835 18 C 0.174970 19 C 0.425101 20 C 0.307591 21 C -0.170525 22 C 0.078787 23 C -0.130121 24 C 0.101464 25 C -0.177327 26 C -0.017004 27 C -0.146656 28 C 0.668227 29 C -0.088057 30 C -0.024806 31 C 0.467415 32 H 0.045269 33 H 0.074294 34 H 0.467773 35 H 0.007153 36 H 0.102503 37 H 0.036957 38 H 0.041220 39 H 0.043415 40 H 0.069087 41 H 0.122030 42 H 0.060499 43 H 0.059844 44 H 0.013367 45 H -0.006008 46 H 0.023916 47 H -0.017635 48 H -0.018051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.166904 2 F -0.588558 3 F -0.620721 4 O -0.340541 5 N -0.276859 6 N -0.279264 7 N -0.562094 8 N -0.655332 9 N -0.525704 10 C 0.320559 11 C 0.428843 12 C 0.282090 13 C 0.598083 14 C 0.006246 15 C -0.004503 16 C 0.446882 17 C 0.035668 18 C 0.174970 19 C 0.425101 20 C 0.307591 21 C -0.133567 22 C 0.120007 23 C -0.130121 24 C 0.144878 25 C -0.108239 26 C -0.017004 27 C -0.024626 28 C 0.668227 29 C -0.027558 30 C 0.035038 31 C 0.467415 Electronic spatial extent (au): = 100047.0215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4801 Y= 0.7059 Z= -2.8371 Tot= 9.9206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.6328 YY= -192.2564 ZZ= -228.6211 XY= -76.5707 XZ= -73.4809 YZ= -4.1446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2040 YY= 13.5803 ZZ= -22.7843 XY= -76.5707 XZ= -73.4809 YZ= -4.1446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.5808 YYY= -5015.3693 ZZZ= -3848.7714 XYY= -809.0745 XXY= -1640.3898 XXZ= -1176.9158 XZZ= -854.0108 YZZ= -1540.5597 YYZ= -1151.0708 XYZ= -440.9702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3931.9105 YYYY= -92055.6276 ZZZZ= -58301.7547 XXXY= -1956.1165 XXXZ= -2505.2820 YYYX= -9705.0897 YYYZ= -26166.0634 ZZZX= -10951.8823 ZZZY= -23710.9674 XXYY= -15739.7011 XXZZ= -10506.8619 YYZZ= -21408.6544 XXYZ= -8188.4463 YYXZ= -3926.5556 ZZXY= -4466.5816 N-N= 3.123666170148D+03 E-N=-1.044961846289D+04 KE= 1.783684850141D+03 Exact polarizability: 365.697 -62.825 237.829 44.128-103.226 406.565 Approx polarizability: 639.762-137.910 354.590 49.415-144.947 593.851 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 --- -4.5165 -0.0013 -0.0009 0.0012 2.6079 4.0738 Low frequencies --- 11.2130 21.4075 26.9629 Diagonal vibrational polarizability: 83.9780902 87.9334631 119.1857583 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 -- 10.9172 21.3591 26.9523 Red. masses -- 8.2867 6.2742 5.4874 Frc consts -- 0.0006 0.0017 0.0023 IR Inten -- 0.3447 0.4656 0.1909 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.11 -0.06 0.03 0.11 0.03 0.03 0.03 -0.01 2 9 -0.02 0.04 0.02 -0.07 -0.10 -0.11 -0.03 -0.06 0.04 3 9 -0.05 0.05 -0.03 0.06 0.01 0.04 0.02 0.20 0.01 4 8 -0.04 -0.04 -0.05 -0.02 0.06 0.02 0.01 -0.07 -0.06 5 7 0.06 -0.10 0.06 -0.06 0.00 0.04 0.00 -0.07 -0.01 6 7 0.00 -0.17 0.12 -0.17 0.03 0.20 0.05 -0.10 -0.08 7 7 0.20 -0.22 0.13 0.07 -0.10 0.14 -0.04 -0.03 -0.04 8 7 -0.02 0.02 -0.03 -0.01 -0.01 -0.02 0.00 -0.07 -0.03 9 7 0.08 0.24 0.02 0.04 -0.05 -0.09 -0.04 0.05 0.08 10 6 0.09 -0.24 0.16 -0.09 -0.03 0.25 0.02 -0.08 -0.09 11 6 0.18 -0.14 0.06 0.09 -0.07 0.01 -0.05 -0.03 0.01 12 6 0.01 -0.02 -0.00 -0.09 0.04 -0.05 0.02 -0.09 0.01 13 6 -0.03 -0.01 -0.02 -0.04 0.02 -0.02 0.00 -0.06 -0.02 14 6 -0.04 0.01 -0.03 -0.01 -0.01 -0.02 0.01 -0.08 -0.03 15 6 -0.08 0.03 -0.05 0.03 -0.03 0.01 0.03 -0.08 -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 0.12 0.03 0.03 0.05 0.00 18 6 -0.03 -0.02 -0.04 0.02 0.05 -0.00 0.01 -0.01 -0.01 19 6 0.06 0.19 0.01 0.03 -0.03 -0.07 -0.03 0.04 0.06 20 6 -0.01 0.02 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 21 6 -0.03 -0.01 -0.04 0.08 0.12 0.01 0.05 0.18 0.04 22 6 -0.00 0.04 -0.02 0.08 0.10 -0.01 0.04 0.19 0.06 23 6 0.04 0.13 -0.00 0.03 -0.01 -0.05 -0.02 0.02 0.04 24 6 0.05 0.17 0.00 -0.03 -0.10 -0.08 -0.07 -0.16 0.00 25 6 0.03 0.11 -0.01 -0.03 -0.08 -0.06 -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 -0.01 28 6 -0.04 0.05 -0.02 0.03 -0.01 -0.00 0.01 0.13 0.01 29 6 -0.03 0.08 0.01 0.01 -0.07 -0.05 -0.01 0.14 0.05 30 6 -0.02 0.08 0.02 -0.02 -0.09 -0.08 -0.02 0.07 0.06 31 6 -0.02 0.05 0.01 -0.04 -0.06 -0.07 -0.02 -0.00 0.03 32 1 0.07 -0.30 0.21 -0.14 -0.02 0.38 0.05 -0.09 -0.14 33 1 0.25 -0.10 0.02 0.20 -0.11 -0.12 -0.09 -0.00 0.07 34 1 -0.03 -0.03 -0.04 -0.03 0.05 0.02 0.02 -0.08 -0.06 35 1 -0.03 0.03 -0.00 -0.03 -0.04 -0.03 0.01 -0.08 -0.04 36 1 -0.06 -0.14 -0.07 0.06 0.16 0.05 0.04 0.10 0.02 37 1 -0.06 -0.09 -0.05 0.12 0.21 0.04 0.11 0.32 0.05 38 1 -0.02 0.01 -0.03 0.13 0.17 0.01 0.09 0.34 0.08 39 1 0.08 0.24 0.02 -0.07 -0.19 -0.11 -0.12 -0.29 -0.01 40 1 0.04 0.14 -0.00 -0.08 -0.15 -0.08 -0.10 -0.30 -0.04 41 1 -0.05 -0.00 -0.05 0.03 0.05 0.04 0.02 0.05 -0.04 42 1 -0.03 0.10 0.02 0.02 -0.09 -0.05 -0.01 0.20 0.07 43 1 -0.02 0.10 0.04 -0.04 -0.13 -0.12 -0.03 0.08 0.09 44 1 0.06 0.03 -0.02 -0.06 0.06 -0.13 0.00 -0.09 0.04 45 1 -0.05 -0.04 -0.01 -0.18 0.07 -0.04 0.05 -0.11 0.00 46 1 -0.09 0.01 -0.08 0.05 0.00 0.02 0.02 -0.08 -0.01 47 1 -0.09 0.05 -0.06 0.05 -0.05 0.01 0.02 -0.07 -0.05 48 1 -0.08 0.06 -0.05 0.03 -0.05 0.00 0.06 -0.08 -0.03 4 5 6 A A A Frequencies -- 32.2676 32.8133 46.9054 Red. masses -- 8.3770 7.2780 6.3191 Frc consts -- 0.0051 0.0046 0.0082 IR Inten -- 1.3887 0.6365 0.2717 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.02 0.07 0.03 0.02 0.04 0.06 0.22 0.03 2 9 0.00 -0.03 -0.08 -0.13 -0.17 -0.07 0.03 -0.02 0.03 3 9 0.22 0.04 0.21 0.08 0.25 0.05 -0.01 0.00 -0.03 4 8 -0.10 -0.07 0.07 -0.00 0.03 -0.02 0.01 -0.08 -0.04 5 7 -0.03 -0.02 -0.03 0.01 0.00 -0.07 -0.03 -0.08 0.04 6 7 0.02 -0.05 -0.10 -0.02 0.01 -0.03 0.00 -0.11 -0.01 7 7 -0.05 -0.03 -0.10 0.10 -0.13 -0.15 -0.10 0.05 0.12 8 7 -0.10 0.00 0.02 0.03 0.04 0.04 -0.04 -0.12 -0.05 9 7 0.18 0.10 -0.17 -0.08 -0.14 0.04 0.04 0.08 -0.03 10 6 0.00 -0.06 -0.14 0.04 -0.07 -0.08 -0.05 -0.03 0.04 11 6 -0.07 -0.00 -0.03 0.08 -0.08 -0.14 -0.09 0.01 0.12 12 6 -0.03 -0.01 0.01 -0.01 0.04 -0.06 -0.01 -0.11 0.02 13 6 -0.06 -0.03 0.04 -0.02 0.01 -0.02 0.01 -0.08 -0.03 14 6 -0.11 0.04 0.04 0.00 -0.01 0.03 0.01 -0.09 -0.05 15 6 -0.18 0.05 0.03 0.01 -0.03 0.06 0.06 -0.11 -0.02 16 6 -0.10 0.02 0.04 0.03 0.03 0.04 -0.01 -0.04 -0.04 17 6 -0.07 -0.01 0.05 0.03 0.04 0.04 0.04 0.21 0.03 18 6 -0.07 -0.01 0.02 0.03 0.05 0.05 -0.01 0.02 -0.01 19 6 0.12 0.07 -0.13 -0.05 -0.09 0.04 0.02 0.05 -0.02 20 6 -0.04 -0.02 -0.02 0.02 0.03 0.05 -0.02 -0.01 -0.02 21 6 0.01 -0.03 -0.01 -0.05 -0.12 0.01 -0.07 -0.14 -0.05 22 6 0.06 -0.00 -0.04 -0.07 -0.16 0.01 -0.06 -0.13 -0.05 23 6 0.06 0.03 -0.09 -0.02 -0.04 0.05 0.00 0.02 -0.02 24 6 -0.00 0.03 -0.10 0.06 0.12 0.09 0.04 0.14 0.00 25 6 -0.05 0.01 -0.07 0.08 0.16 0.09 0.03 0.12 0.00 26 6 0.00 -0.04 0.04 -0.04 -0.01 -0.03 0.01 -0.04 -0.01 27 6 0.06 -0.02 0.11 0.01 0.09 0.00 0.00 -0.03 -0.03 28 6 0.16 0.01 0.13 0.02 0.13 0.02 -0.00 -0.00 -0.02 29 6 0.20 0.02 0.08 -0.03 0.06 -0.00 0.01 0.03 0.01 30 6 0.14 -0.00 0.00 -0.08 -0.05 -0.04 0.02 0.02 0.03 31 6 0.05 -0.03 -0.01 -0.08 -0.08 -0.05 0.02 -0.01 0.02 32 1 0.03 -0.08 -0.20 0.03 -0.09 -0.06 -0.04 -0.03 0.02 33 1 -0.11 0.02 0.02 0.12 -0.10 -0.19 -0.13 0.05 0.17 34 1 -0.14 -0.07 0.07 0.02 0.05 -0.01 0.00 -0.11 -0.06 35 1 -0.08 0.08 0.06 -0.01 -0.03 0.02 0.01 -0.11 -0.09 36 1 -0.05 -0.02 0.06 0.03 0.05 0.04 0.07 0.37 0.08 37 1 0.02 -0.05 0.03 -0.10 -0.22 -0.01 -0.12 -0.27 -0.06 38 1 0.11 -0.01 -0.03 -0.13 -0.28 -0.02 -0.10 -0.23 -0.07 39 1 -0.01 0.06 -0.14 0.10 0.22 0.11 0.09 0.25 0.02 40 1 -0.10 0.01 -0.08 0.14 0.28 0.12 0.07 0.21 0.03 41 1 0.04 -0.02 0.16 0.05 0.16 0.02 -0.00 -0.06 -0.05 42 1 0.27 0.05 0.09 -0.02 0.09 0.01 0.01 0.05 0.02 43 1 0.17 0.01 -0.04 -0.12 -0.11 -0.05 0.02 0.05 0.05 44 1 -0.03 -0.00 0.00 0.00 0.05 -0.10 -0.02 -0.12 0.05 45 1 -0.03 0.02 0.02 -0.04 0.08 -0.05 0.01 -0.15 0.00 46 1 -0.20 0.01 -0.00 0.02 -0.02 0.06 0.05 -0.11 0.04 47 1 -0.21 0.08 0.04 0.02 -0.04 0.08 0.05 -0.11 -0.06 48 1 -0.19 0.06 0.03 -0.01 -0.06 0.05 0.12 -0.14 -0.03 7 8 9 A A A Frequencies -- 60.6855 68.4497 77.7331 Red. masses -- 8.6905 5.2834 5.5392 Frc consts -- 0.0189 0.0146 0.0197 IR Inten -- 2.7341 0.1440 0.5394 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 0.04 0.01 0.02 0.01 -0.05 -0.00 -0.08 2 9 -0.01 0.01 0.02 -0.07 -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 -0.06 -0.15 0.03 0.10 0.14 0.04 -0.07 -0.09 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 0.14 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 0.05 -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 -0.02 -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 0.02 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 0.01 0.01 -0.09 -0.15 -0.08 -0.08 -0.07 0.03 30 6 -0.03 0.00 0.01 -0.10 -0.18 -0.09 -0.07 -0.08 0.05 31 6 -0.01 0.01 0.02 -0.05 -0.06 -0.05 -0.00 -0.03 0.07 32 1 -0.03 0.17 0.07 0.14 -0.22 -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 -0.00 34 1 -0.01 -0.01 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 0.03 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 -0.03 -0.01 0.01 -0.16 -0.28 -0.14 -0.10 -0.13 0.05 44 1 0.01 0.05 0.01 0.05 0.09 -0.03 0.00 -0.00 0.08 45 1 0.04 0.07 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 0.19 47 1 0.02 0.04 0.01 -0.02 0.09 0.02 0.29 -0.14 -0.03 48 1 -0.00 0.06 0.01 -0.05 0.10 0.00 0.39 -0.15 0.04 10 11 12 A A A Frequencies -- 84.7364 107.0304 138.2440 Red. masses -- 6.3581 5.3486 6.0330 Frc consts -- 0.0269 0.0361 0.0679 IR Inten -- 0.1848 0.1790 4.2085 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 0.01 -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 0.12 0.11 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 0.14 -0.01 -0.05 0.03 -0.03 -0.03 -0.02 11 6 0.09 -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 -0.02 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 -0.17 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 0.02 -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 -0.06 0.05 -0.03 -0.02 0.14 26 6 0.03 -0.08 -0.03 -0.04 -0.03 -0.08 0.02 0.04 -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 -0.09 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 0.02 -0.00 0.14 0.23 0.02 -0.03 -0.05 -0.06 43 1 -0.08 -0.10 0.04 0.13 0.23 0.01 -0.01 -0.03 -0.05 44 1 0.16 -0.08 0.03 -0.01 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 -0.09 0.03 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 -- 150.1145 158.0373 176.5291 Red. masses -- 8.6093 7.5765 7.6254 Frc consts -- 0.1143 0.1115 0.1400 IR Inten -- 6.6744 0.9972 1.5525 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 0.29 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 -0.05 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 0.07 -0.05 -0.19 -0.04 0.09 0.07 -0.04 10 6 -0.07 -0.03 0.00 0.01 0.02 0.02 0.06 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 0.00 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 0.15 -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 0.02 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 0.03 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 -0.08 -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 0.03 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 -0.06 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 0.20 0.00 -0.09 16 17 18 A A A Frequencies -- 190.9097 205.6269 221.6329 Red. masses -- 4.8570 4.1430 1.4811 Frc consts -- 0.1043 0.1032 0.0429 IR Inten -- 1.7867 4.9720 0.0707 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.04 -0.01 -0.02 -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 0.00 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 -0.07 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 0.01 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 0.02 0.08 0.05 37 1 0.01 0.00 0.02 0.06 -0.11 0.23 0.02 0.00 0.03 38 1 0.01 -0.03 -0.01 0.23 -0.10 0.05 0.01 -0.03 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 -0.04 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 0.23 -0.41 -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 -0.25 0.19 -0.09 0.57 0.06 -0.04 19 20 21 A A A Frequencies -- 230.4618 255.5314 277.2805 Red. masses -- 3.4723 5.4517 6.6634 Frc consts -- 0.1087 0.2097 0.3018 IR Inten -- 1.6315 0.0397 0.6472 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 -0.09 -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 0.08 -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 -0.15 -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 -0.27 0.02 -0.03 -0.25 -0.16 0.02 0.27 0.19 -0.08 22 23 24 A A A Frequencies -- 283.3965 290.5723 300.3882 Red. masses -- 6.8902 4.6453 6.9408 Frc consts -- 0.3260 0.2311 0.3690 IR Inten -- 0.7473 0.6393 5.1586 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 0.03 -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 0.02 -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 -0.13 -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 0.14 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 0.23 -0.04 0.06 0.06 0.06 0.01 -0.01 0.03 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 0.24 -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 0.26 35 1 0.03 -0.01 0.06 -0.05 -0.05 -0.04 0.00 0.02 0.01 36 1 0.16 0.13 0.17 0.08 0.37 0.06 -0.01 0.06 -0.03 37 1 -0.18 -0.26 -0.11 -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 0.04 -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 -0.19 -0.13 0.10 47 1 0.01 0.10 -0.28 -0.11 -0.13 0.37 -0.18 0.07 0.08 48 1 0.19 0.23 -0.05 -0.30 -0.36 0.06 -0.07 -0.10 0.03 25 26 27 A A A Frequencies -- 317.8526 338.5234 385.6018 Red. masses -- 6.8228 9.1166 4.4328 Frc consts -- 0.4061 0.6155 0.3883 IR Inten -- 4.0703 5.5713 3.4236 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 0.29 -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 -0.17 -0.01 -0.01 -0.05 5 7 -0.01 -0.00 -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 0.04 -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 0.03 -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 0.02 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 0.04 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 -0.17 -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 0.10 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 -0.00 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 -0.09 -0.04 43 1 -0.02 0.01 0.01 -0.00 0.07 -0.14 0.05 0.07 0.01 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 0.08 0.17 28 29 30 A A A Frequencies -- 392.3260 403.8776 407.2255 Red. masses -- 6.1876 2.2985 3.0103 Frc consts -- 0.5611 0.2209 0.2941 IR Inten -- 2.5945 4.9088 0.0498 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 0.03 -0.03 0.09 0.01 -0.00 0.01 -0.01 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 -0.04 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 0.07 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 0.01 0.00 0.04 0.05 -0.04 0.00 0.01 -0.00 12 6 -0.01 0.00 0.01 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 -0.00 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 0.01 0.01 0.11 0.02 0.00 0.01 -0.00 35 1 -0.02 -0.12 -0.09 -0.06 -0.08 -0.03 -0.01 -0.02 -0.01 36 1 -0.01 -0.16 -0.03 -0.01 -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 -0.00 0.17 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 0.01 -0.06 -0.07 0.01 -0.00 -0.01 44 1 -0.01 0.01 0.01 -0.13 -0.15 0.61 -0.01 -0.01 0.05 45 1 -0.01 0.02 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 -0.04 -0.01 -0.02 -0.02 47 1 -0.08 -0.07 -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 -- 412.2017 443.2194 464.0370 Red. masses -- 5.9164 5.0430 9.9376 Frc consts -- 0.5923 0.5837 1.2608 IR Inten -- 7.4453 6.5299 4.2790 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 -0.29 0.07 0.22 3 9 0.03 -0.11 0.20 -0.01 0.02 -0.03 0.33 -0.12 -0.18 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 0.02 0.23 0.01 0.05 0.02 9 7 -0.00 0.00 -0.01 0.02 0.04 -0.05 0.01 0.05 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 -0.02 16 6 0.00 0.00 0.01 0.05 -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 0.06 0.03 18 6 -0.01 0.01 0.03 -0.11 -0.02 0.15 -0.01 -0.03 -0.00 19 6 -0.01 0.01 0.01 -0.14 -0.06 0.06 -0.05 -0.12 -0.04 20 6 0.02 -0.00 -0.01 0.08 -0.12 -0.11 -0.06 -0.14 -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 0.02 -0.01 -0.01 0.08 -0.05 0.03 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 0.08 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 -0.05 0.09 -0.06 27 6 -0.10 0.10 -0.15 0.02 0.03 0.03 -0.06 0.07 -0.17 28 6 -0.12 0.14 -0.14 0.01 -0.02 0.01 0.22 -0.01 -0.22 29 6 -0.08 0.17 -0.21 0.00 -0.04 -0.02 0.06 -0.01 0.01 30 6 -0.06 0.04 -0.09 0.03 0.05 -0.02 -0.01 -0.07 0.08 31 6 0.04 -0.01 -0.08 -0.01 -0.01 -0.04 -0.21 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 -0.03 -0.05 0.07 0.12 -0.24 0.03 0.08 0.03 38 1 -0.01 0.03 -0.00 -0.04 0.19 -0.05 0.09 0.20 0.05 39 1 0.00 -0.05 0.01 0.17 0.06 0.15 0.09 0.21 0.05 40 1 0.05 0.01 -0.01 0.25 -0.01 -0.06 0.03 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 0.22 -0.20 0.03 -0.07 -0.03 -0.20 0.12 0.02 43 1 -0.14 0.01 0.03 0.08 0.11 -0.01 0.05 -0.11 -0.12 44 1 -0.06 -0.15 0.27 -0.02 0.02 0.08 -0.01 -0.03 0.06 45 1 0.29 -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 -0.03 -0.03 34 35 36 A A A Frequencies -- 466.5226 475.4475 522.1463 Red. masses -- 5.7592 3.2281 1.5121 Frc consts -- 0.7385 0.4299 0.2429 IR Inten -- 1.6417 7.7913 134.7874 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 0.00 -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 -0.04 -0.13 0.03 -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 -0.09 -0.11 -0.02 -0.04 -0.01 0.02 0.00 -0.01 -0.01 18 6 -0.02 0.05 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 -0.02 -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 -0.07 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 -0.01 0.02 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 0.45 0.73 0.38 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 -0.03 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 -0.01 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 0.06 -0.06 -0.04 -0.02 0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 541.9257 552.0540 568.8786 Red. masses -- 7.2920 2.6797 4.2442 Frc consts -- 1.2618 0.4812 0.8092 IR Inten -- 12.7851 40.8837 23.0611 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 -0.01 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 -0.03 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 0.04 -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 -0.04 -0.04 16 6 0.03 0.01 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 0.04 -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 -0.06 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 -0.06 -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 -0.06 -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 -0.05 0.00 32 1 0.00 -0.01 -0.01 0.02 -0.01 -0.03 -0.01 0.01 0.01 33 1 -0.01 0.01 0.02 -0.03 0.04 0.05 0.00 -0.02 -0.01 34 1 -0.20 -0.29 -0.11 0.17 0.60 0.42 -0.01 0.07 0.03 35 1 0.05 -0.00 0.02 0.03 0.05 -0.03 0.01 -0.01 -0.08 36 1 -0.10 0.01 0.09 0.03 0.05 0.02 -0.02 0.07 0.04 37 1 -0.04 0.07 -0.13 0.01 0.01 0.02 0.19 0.44 0.08 38 1 -0.23 0.15 -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 0.02 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 0.03 0.14 0.07 43 1 0.02 0.03 -0.16 -0.04 -0.05 -0.26 0.01 0.05 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 -0.00 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 0.04 0.01 0.02 -0.01 -0.00 -0.03 -0.07 -0.05 40 41 42 A A A Frequencies -- 571.9014 572.6580 581.6879 Red. masses -- 3.6105 7.0263 4.9716 Frc consts -- 0.6958 1.3576 0.9911 IR Inten -- 31.7017 0.5346 2.6126 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 0.02 -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 0.01 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 -0.00 -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 -0.00 0.00 0.01 0.00 -0.01 12 6 0.00 -0.07 -0.06 0.01 -0.01 -0.02 -0.03 0.03 0.06 13 6 -0.08 -0.06 -0.06 0.01 0.03 -0.05 -0.01 -0.07 0.14 14 6 -0.11 -0.01 0.05 -0.00 0.04 -0.08 0.01 -0.08 0.16 15 6 0.01 0.04 0.02 -0.00 -0.01 -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 0.02 -0.37 0.06 0.40 0.01 0.09 0.10 20 6 -0.01 -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 0.02 0.09 -0.06 0.02 0.01 22 6 0.00 -0.00 -0.01 0.13 -0.02 -0.19 0.02 0.02 -0.07 23 6 -0.01 -0.04 -0.01 0.11 -0.01 -0.13 -0.01 -0.11 -0.05 24 6 0.00 -0.01 -0.01 0.20 -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 0.02 -0.01 -0.13 -0.03 0.04 27 6 0.02 -0.03 -0.05 0.04 -0.01 -0.01 -0.11 0.03 0.03 28 6 0.10 0.21 0.05 -0.03 -0.04 -0.01 0.05 0.07 0.03 29 6 -0.09 -0.04 -0.00 -0.02 0.01 0.04 0.07 -0.03 -0.10 30 6 0.02 -0.01 0.12 -0.02 -0.01 0.03 0.07 0.03 -0.10 31 6 0.10 0.05 0.11 -0.00 -0.03 0.01 -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 -0.02 0.10 0.05 0.14 -0.10 -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 0.03 0.07 0.02 -0.03 -0.07 0.26 0.04 0.20 0.12 38 1 0.03 0.05 0.00 0.31 -0.12 -0.16 0.14 0.19 -0.02 39 1 0.03 0.05 -0.00 0.15 -0.00 -0.30 0.08 0.21 -0.07 40 1 0.02 0.08 0.02 -0.23 0.07 0.07 -0.01 0.22 0.08 41 1 -0.03 -0.18 -0.17 0.06 0.02 -0.00 -0.16 -0.02 0.04 42 1 -0.37 -0.32 -0.13 0.00 0.09 0.07 0.06 -0.19 -0.16 43 1 -0.15 -0.22 0.13 -0.01 0.03 0.07 0.07 -0.03 -0.20 44 1 -0.04 -0.06 0.12 -0.00 -0.01 0.04 0.02 0.03 -0.13 45 1 0.12 -0.22 -0.11 0.05 -0.07 -0.04 -0.14 0.22 0.12 46 1 0.07 0.14 0.07 -0.01 -0.00 0.03 0.01 0.02 -0.04 47 1 0.07 -0.08 -0.12 -0.00 0.00 0.04 0.01 0.00 -0.06 48 1 0.11 0.12 0.05 -0.01 -0.11 -0.05 0.01 0.21 0.10 43 44 45 A A A Frequencies -- 621.9355 638.0083 647.6160 Red. masses -- 4.4293 5.7403 4.6541 Frc consts -- 1.0094 1.3767 1.1501 IR Inten -- 0.1683 3.0558 8.6963 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.01 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 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.04 -0.06 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 -0.01 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 -0.00 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 0.06 -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 0.01 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 -0.03 -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 -0.12 0.07 0.04 35 1 0.07 -0.15 -0.01 0.03 0.13 -0.23 0.12 0.01 -0.02 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 -0.20 -0.09 0.05 -0.12 0.06 0.02 0.09 0.03 39 1 -0.09 -0.18 -0.08 0.00 -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 -0.03 -0.01 -0.19 -0.07 42 1 -0.10 -0.11 -0.07 -0.03 -0.27 -0.21 -0.21 -0.26 -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 0.05 -0.10 -0.05 0.06 0.17 45 1 0.02 0.05 0.07 -0.16 0.25 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 -0.06 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 -- 662.3753 668.7961 694.4313 Red. masses -- 7.2947 4.4156 3.7346 Frc consts -- 1.8857 1.1637 1.0611 IR Inten -- 1.8938 20.0351 24.1346 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 -0.16 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 -0.01 -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 0.00 -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 -0.01 31 6 -0.00 0.01 -0.00 0.05 0.11 0.03 0.00 0.01 -0.00 32 1 0.01 0.01 0.00 0.06 -0.01 -0.03 -0.26 0.54 0.53 33 1 0.09 -0.14 -0.14 0.27 -0.36 -0.39 -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 -0.01 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 -- 697.3517 712.5280 722.3890 Red. masses -- 6.1231 4.7636 5.0926 Frc consts -- 1.7544 1.4249 1.5658 IR Inten -- 13.2400 17.1417 16.7997 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 -0.02 -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 -0.01 0.03 -0.00 0.00 12 6 -0.01 -0.01 -0.02 0.06 0.01 -0.08 -0.04 -0.16 -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 0.03 17 6 -0.04 -0.10 -0.02 0.01 0.07 0.03 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 -0.10 -0.02 -0.15 -0.04 37 1 0.01 0.05 -0.00 0.01 0.05 -0.00 -0.01 0.04 -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 -0.32 -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 -0.14 0.01 0.14 -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 -0.06 -0.03 0.16 -0.18 -0.14 -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 -- 726.5032 761.3049 768.8584 Red. masses -- 1.5512 3.0761 4.6542 Frc consts -- 0.4824 1.0504 1.6210 IR Inten -- 26.6700 26.2989 16.9991 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 -0.03 -0.01 -0.04 -0.07 -0.01 -0.03 0.00 0.01 22 6 0.01 0.04 0.00 0.04 0.10 0.03 -0.02 0.02 0.01 23 6 -0.03 -0.08 -0.02 -0.08 -0.18 -0.04 -0.01 -0.01 -0.01 24 6 0.02 0.04 0.01 0.04 0.11 0.02 0.01 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 0.03 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.03 31 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 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 -0.02 -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 0.10 36 1 0.24 0.86 0.29 -0.17 -0.57 -0.20 -0.00 -0.11 -0.03 37 1 -0.05 -0.13 -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 -0.40 -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 -0.06 -0.02 -0.01 0.01 0.00 0.10 0.02 -0.02 55 56 57 A A A Frequencies -- 779.7168 784.6896 790.1272 Red. masses -- 5.8140 5.8029 3.5345 Frc consts -- 2.0826 2.1052 1.3001 IR Inten -- 44.5753 3.4482 7.3180 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.01 0.03 -0.02 0.03 -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 0.05 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 -0.01 -0.02 0.02 0.21 0.00 -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 -0.10 -0.00 37 1 -0.01 0.00 -0.01 0.28 -0.23 0.13 0.06 -0.06 -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 0.01 -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 0.12 -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 -- 820.0326 826.7808 841.5866 Red. masses -- 1.4589 1.3808 1.3687 Frc consts -- 0.5780 0.5561 0.5712 IR Inten -- 45.8798 14.1395 10.6932 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 -0.12 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 0.03 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 26 6 -0.01 -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 -- 857.5685 874.6361 878.0344 Red. masses -- 1.6125 3.8945 1.3853 Frc consts -- 0.6987 1.7553 0.6292 IR Inten -- 29.8650 19.9563 13.5794 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 -0.01 -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 0.05 -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 0.17 -0.14 0.24 0.00 -0.00 0.00 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 -0.04 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 0.01 0.00 0.01 27 6 -0.00 0.00 -0.00 -0.06 -0.04 -0.04 -0.02 -0.05 -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 -0.01 -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 0.01 0.00 32 1 0.00 -0.00 -0.00 0.06 -0.12 -0.12 -0.31 0.62 0.60 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 -0.01 -0.01 35 1 0.00 0.01 0.00 0.01 0.06 -0.04 -0.00 -0.00 -0.00 36 1 0.02 -0.06 0.02 0.40 -0.20 0.38 0.00 -0.00 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 0.02 -0.10 -0.06 -0.16 -0.00 -0.00 -0.00 39 1 0.26 0.66 0.14 -0.18 -0.03 -0.08 -0.00 0.00 -0.00 40 1 0.23 0.57 0.13 -0.09 -0.06 0.07 -0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.19 0.42 0.17 0.16 0.27 0.11 42 1 -0.00 0.00 0.00 0.03 0.08 0.07 0.04 0.06 0.02 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 -0.03 -0.06 45 1 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.03 0.01 0.01 46 1 0.00 0.01 0.01 0.01 0.03 0.04 -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 -0.00 64 65 66 A A A Frequencies -- 878.9611 891.1672 927.3967 Red. masses -- 1.4689 3.8873 4.9182 Frc consts -- 0.6686 1.8189 2.4922 IR Inten -- 17.3104 29.1032 4.2967 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 -0.00 -0.07 0.02 0.04 -0.00 0.00 0.00 4 8 -0.01 0.00 -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 -0.01 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 -0.02 0.04 0.04 0.02 -0.01 -0.03 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.00 -0.00 -0.00 12 6 0.01 -0.02 -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 -0.00 0.01 -0.03 -0.01 0.04 0.01 0.01 0.06 16 6 0.01 -0.00 -0.00 -0.02 -0.02 0.01 0.05 -0.00 -0.05 17 6 -0.03 0.03 -0.06 -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 -0.01 -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 -0.06 -0.11 -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 -0.01 -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 0.01 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 0.11 -0.23 -0.22 -0.06 0.17 0.12 0.00 0.01 -0.01 33 1 -0.01 0.02 0.02 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 -0.00 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 0.02 -0.13 0.14 39 1 0.04 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 0.40 0.71 0.29 -0.11 0.10 -0.01 -0.02 -0.01 -0.01 42 1 0.09 0.17 0.07 -0.06 -0.01 0.15 0.07 0.12 0.06 43 1 -0.06 -0.10 -0.04 0.16 -0.07 -0.08 -0.06 -0.13 -0.07 44 1 0.01 -0.04 -0.05 -0.22 0.25 0.49 -0.02 0.02 0.05 45 1 -0.03 -0.00 -0.01 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 0.28 0.14 67 68 69 A A A Frequencies -- 930.2444 948.7890 964.7280 Red. masses -- 1.3027 2.7057 6.5425 Frc consts -- 0.6642 1.4350 3.5876 IR Inten -- 1.4885 21.2147 13.7232 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 -0.16 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 0.00 0.00 22 6 -0.00 -0.00 0.01 -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 0.01 -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 -0.01 -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 -0.02 -0.00 38 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 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 0.17 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 0.09 0.03 -0.02 45 1 -0.05 0.02 0.02 -0.43 0.29 0.25 -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 -- 965.4744 978.6753 996.4190 Red. masses -- 1.3113 1.3128 2.4252 Frc consts -- 0.7202 0.7408 1.4187 IR Inten -- 0.1348 0.1806 4.0072 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 0.00 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 -0.02 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 0.14 -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 -- 1015.5992 1026.1734 1036.4596 Red. masses -- 3.0547 2.1498 2.8817 Frc consts -- 1.8564 1.3338 1.8239 IR Inten -- 16.5835 15.7029 3.7318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.03 -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 -0.06 0.04 34 1 -0.20 0.10 0.04 0.13 -0.08 -0.01 0.01 -0.01 0.00 35 1 -0.26 -0.26 -0.07 -0.28 -0.24 -0.11 -0.01 -0.02 0.02 36 1 -0.03 0.03 -0.02 -0.06 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 -0.39 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 0.00 -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 -- 1040.3614 1063.4924 1078.2689 Red. masses -- 3.4887 2.3691 2.2629 Frc consts -- 2.2247 1.5787 1.5501 IR Inten -- 79.1355 30.6090 78.1949 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 -0.03 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 0.02 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 0.05 -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 0.01 -0.03 0.05 0.00 -0.01 0.02 33 1 0.15 0.31 -0.25 -0.06 -0.12 0.11 -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 -0.15 0.05 0.07 -0.05 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 0.07 -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 -- 1112.1375 1122.5519 1134.6966 Red. masses -- 1.6895 2.3061 2.1014 Frc consts -- 1.2312 1.7122 1.5941 IR Inten -- 18.3382 13.3116 12.9973 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 -0.15 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 0.10 -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 0.13 0.13 -0.11 0.27 40 1 0.03 -0.01 -0.01 -0.05 0.04 -0.04 -0.19 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 -0.37 -0.05 0.04 -0.03 -0.00 -0.32 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 0.05 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 -- 1142.2884 1158.2320 1170.7829 Red. masses -- 1.4627 1.6889 1.8466 Frc consts -- 1.1245 1.3349 1.4913 IR Inten -- 8.1139 47.1190 24.7445 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 0.05 0.09 -0.05 0.10 12 6 -0.00 0.02 0.01 0.01 0.00 -0.02 0.04 0.03 0.00 13 6 0.05 -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 -0.19 -0.06 -0.01 0.12 -0.02 -0.01 0.02 36 1 0.12 -0.04 0.04 -0.02 0.01 -0.01 -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 -0.01 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 -0.02 44 1 -0.06 -0.07 -0.02 -0.16 -0.25 -0.07 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 -- 1186.5614 1200.5464 1211.1658 Red. masses -- 2.5805 1.2090 1.7501 Frc consts -- 2.1406 1.0267 1.5126 IR Inten -- 12.6472 8.2751 131.6686 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 0.05 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 0.01 -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 -0.01 -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 -- 1226.0108 1231.0096 1235.0306 Red. masses -- 2.0601 2.0691 2.5633 Frc consts -- 1.8244 1.8473 2.3036 IR Inten -- 40.3382 7.4779 13.9638 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 -0.11 -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 -0.06 -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 -0.06 -0.06 -0.02 0.01 0.01 0.14 -0.05 -0.08 32 1 0.14 0.45 -0.39 0.11 0.36 -0.32 -0.08 -0.29 0.26 33 1 -0.35 -0.34 0.17 -0.29 -0.24 0.10 0.23 0.16 -0.05 34 1 -0.14 0.06 0.02 0.03 -0.01 0.00 -0.30 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 0.26 0.34 -0.15 0.18 37 1 -0.00 -0.00 0.04 0.02 0.00 -0.08 0.02 -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 0.08 -0.04 0.05 0.05 -0.04 0.04 41 1 -0.15 0.02 0.15 0.03 -0.00 -0.04 -0.04 0.03 -0.00 42 1 -0.22 0.10 0.07 0.03 -0.01 -0.01 -0.22 0.10 0.07 43 1 -0.02 0.01 -0.00 -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 -0.00 0.08 0.06 -0.09 -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 0.05 0.03 47 1 0.00 -0.03 -0.03 0.01 0.00 0.03 0.01 -0.03 -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 -- 1244.4387 1264.3454 1308.3945 Red. masses -- 2.6239 1.4774 4.4053 Frc consts -- 2.3941 1.3915 4.4433 IR Inten -- 7.4513 27.2368 26.9317 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 0.05 -0.01 -0.03 3 9 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.10 0.03 0.06 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.02 5 7 0.00 0.00 0.00 0.03 -0.01 0.02 -0.12 -0.04 -0.02 6 7 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.11 -0.07 0.02 7 7 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.09 -0.11 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 0.19 -0.02 0.12 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 -0.00 13 6 -0.00 0.00 0.00 0.05 -0.03 0.02 0.01 0.01 -0.03 14 6 0.00 -0.01 0.00 -0.04 -0.02 0.01 0.00 0.01 -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 0.01 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 -0.04 -0.04 0.15 27 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.04 -0.02 -0.01 28 6 0.00 -0.00 0.00 0.04 -0.04 0.04 0.23 -0.09 -0.11 29 6 0.00 -0.00 0.00 0.03 -0.03 0.03 0.09 -0.02 -0.07 30 6 0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.11 0.08 -0.03 31 6 0.00 0.00 -0.01 0.02 0.04 -0.12 -0.10 0.02 0.10 32 1 0.00 0.01 -0.00 -0.02 -0.02 0.01 0.35 0.38 -0.23 33 1 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.15 0.12 -0.04 34 1 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.22 0.11 0.02 35 1 0.03 0.02 -0.03 0.08 0.13 0.00 -0.03 -0.05 -0.00 36 1 0.24 -0.10 0.13 -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 -0.03 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 0.03 40 1 -0.48 0.25 -0.18 0.01 -0.01 0.00 0.04 -0.02 0.00 41 1 0.01 0.00 -0.02 0.29 0.04 -0.49 0.08 -0.02 -0.06 42 1 -0.02 0.01 0.00 -0.38 0.19 0.07 -0.24 0.16 -0.06 43 1 -0.01 -0.00 0.03 -0.28 -0.07 0.56 -0.18 0.08 0.05 44 1 0.00 0.00 -0.00 -0.01 0.03 0.03 0.24 0.28 0.09 45 1 -0.00 -0.00 -0.00 -0.00 -0.11 -0.04 -0.04 0.01 -0.01 46 1 -0.00 0.00 0.01 -0.02 -0.06 -0.01 0.01 0.02 0.01 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 -0.00 -0.00 0.01 48 1 0.00 -0.01 -0.00 -0.05 -0.01 -0.00 0.02 0.01 0.00 94 95 96 A A A Frequencies -- 1309.7602 1318.0421 1320.1977 Red. masses -- 3.7416 1.5461 1.4567 Frc consts -- 3.7818 1.5826 1.4959 IR Inten -- 19.8155 0.7015 19.0387 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 0.08 -0.02 -0.05 0.00 -0.00 -0.00 -0.01 0.00 0.01 4 8 -0.01 -0.00 0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 5 7 -0.10 -0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 6 7 -0.13 -0.07 0.01 -0.02 -0.01 -0.00 0.03 0.01 0.00 7 7 -0.05 0.09 -0.12 -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 0.20 -0.02 0.12 0.02 -0.00 0.01 -0.03 0.00 -0.01 11 6 0.01 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.04 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.02 13 6 0.01 0.03 0.04 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 -0.05 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 0.03 0.03 -0.12 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 -0.18 0.07 0.09 -0.01 -0.00 0.01 0.02 -0.00 -0.02 29 6 -0.07 0.02 0.06 0.01 -0.00 0.00 -0.00 0.00 -0.01 30 6 0.09 -0.06 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 31 6 0.08 -0.01 -0.09 -0.00 0.01 -0.02 -0.01 -0.01 0.03 32 1 0.35 0.37 -0.22 0.04 0.04 -0.02 -0.05 -0.05 0.02 33 1 0.19 0.14 -0.06 0.03 0.02 -0.01 -0.04 -0.04 0.02 34 1 0.19 -0.10 -0.01 0.16 -0.09 -0.02 -0.20 0.10 0.02 35 1 0.20 0.31 0.06 -0.23 -0.37 -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 0.28 38 1 -0.00 0.00 -0.00 0.25 -0.11 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 -0.00 0.00 -0.00 -0.41 0.18 -0.05 -0.24 0.10 -0.03 41 1 -0.07 0.01 0.05 0.02 0.01 -0.04 -0.02 -0.02 0.04 42 1 0.17 -0.12 0.05 -0.06 0.03 0.01 0.06 -0.02 -0.02 43 1 0.13 -0.07 -0.02 -0.03 -0.01 0.05 0.02 0.01 -0.06 44 1 0.21 0.26 0.08 -0.03 -0.04 -0.03 0.05 0.08 0.06 45 1 0.03 0.01 -0.01 -0.01 -0.06 -0.02 0.01 0.10 0.03 46 1 -0.02 -0.07 -0.01 0.01 0.07 0.00 -0.01 -0.11 -0.04 47 1 -0.01 0.06 0.00 0.03 -0.09 -0.02 -0.06 0.14 0.01 48 1 -0.08 0.01 0.01 0.09 -0.04 -0.02 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1349.1501 1352.2900 1364.4749 Red. masses -- 3.0163 2.6063 1.4275 Frc consts -- 3.2348 2.8081 1.5659 IR Inten -- 7.0021 4.6971 5.3686 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 0.03 -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 -0.02 -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 0.21 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 0.06 -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 -0.04 0.02 33 1 0.15 0.11 -0.04 0.25 0.17 -0.06 0.01 0.03 -0.02 34 1 -0.24 0.13 0.03 -0.20 0.09 0.01 -0.04 0.02 0.00 35 1 0.03 -0.06 -0.17 0.02 0.09 0.12 -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 -0.24 -0.28 -0.07 -0.41 -0.50 -0.14 0.26 0.48 0.35 45 1 0.16 0.13 0.04 0.27 0.24 0.08 0.26 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 0.05 -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 -- 1376.2193 1391.1450 1393.2582 Red. masses -- 1.8709 1.3403 3.7950 Frc consts -- 2.0877 1.5282 4.3404 IR Inten -- 6.6015 12.6865 15.9446 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 0.00 -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 -0.10 15 6 0.02 -0.01 0.06 -0.00 -0.11 -0.09 0.01 -0.07 -0.01 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 0.22 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 6 -0.06 0.00 0.09 -0.02 -0.00 0.04 0.09 0.01 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.07 22 6 0.05 -0.02 -0.02 0.03 -0.01 -0.01 -0.14 0.05 0.03 23 6 -0.07 0.01 0.08 -0.03 0.00 0.03 0.14 -0.03 -0.14 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 -0.01 0.82 -0.01 -0.03 -0.05 -0.21 -0.08 0.53 36 1 -0.01 0.00 -0.00 -0.03 0.01 -0.00 0.19 -0.07 0.03 37 1 -0.00 0.02 -0.09 -0.01 0.01 -0.04 0.04 -0.07 0.23 38 1 0.04 -0.01 -0.03 -0.02 0.01 -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 0.22 0.10 47 1 -0.08 0.08 -0.15 -0.21 0.34 0.41 -0.17 0.24 0.12 48 1 -0.01 0.00 0.05 0.01 0.53 0.11 0.01 0.27 0.08 103 104 105 A A A Frequencies -- 1403.2621 1405.6868 1439.7402 Red. masses -- 7.8050 5.5512 1.9608 Frc consts -- 9.0553 6.4627 2.3947 IR Inten -- 5.1320 20.6106 17.0260 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 0.18 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 0.09 -0.01 -0.03 0.03 12 6 0.01 0.04 -0.02 -0.01 -0.03 0.02 -0.04 -0.03 0.04 13 6 0.02 -0.03 0.02 0.04 -0.02 -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 -0.01 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 -0.01 0.01 22 6 -0.01 0.00 0.00 -0.01 0.01 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 -0.22 0.15 -0.04 -0.11 0.08 -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 0.23 0.06 -0.10 0.16 0.02 -0.05 0.09 29 6 -0.20 0.12 -0.02 -0.11 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 -0.16 0.23 0.06 -0.09 0.14 -0.01 -0.02 0.07 32 1 0.00 -0.21 0.22 0.00 0.25 -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 0.08 -0.04 0.01 0.23 -0.11 -0.01 0.62 -0.32 -0.05 35 1 -0.12 -0.06 0.24 -0.07 -0.06 0.07 0.19 0.17 -0.16 36 1 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.01 37 1 0.00 -0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.02 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 -0.03 0.02 0.00 -0.02 0.03 -0.03 0.04 0.06 -0.21 42 1 0.09 -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 -0.04 -0.06 -0.12 0.12 0.19 0.14 0.06 -0.02 -0.31 45 1 0.25 0.02 -0.01 -0.30 -0.16 -0.04 0.24 0.02 0.07 46 1 0.04 0.03 -0.04 0.03 0.06 0.08 -0.04 -0.04 0.12 47 1 -0.04 0.04 -0.04 -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 -- 1454.4627 1461.3456 1477.7302 Red. masses -- 1.4670 3.6896 1.0753 Frc consts -- 1.8285 4.6423 1.3835 IR Inten -- 28.5749 18.0579 6.2017 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 -0.02 -0.06 0.03 -0.00 -0.00 0.00 0.01 0.02 -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 0.01 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 0.00 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 -0.00 -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 -0.00 -0.03 0.03 33 1 -0.05 -0.01 -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 0.07 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 0.01 -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 0.03 45 1 -0.52 0.34 0.02 0.01 0.00 0.00 -0.08 -0.02 -0.01 46 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.21 -0.33 -0.20 47 1 -0.01 0.01 -0.03 0.00 -0.00 0.02 0.27 -0.26 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 -- 1479.8018 1482.9460 1490.2355 Red. masses -- 2.6094 1.1464 1.9950 Frc consts -- 3.3667 1.4854 2.6104 IR Inten -- 6.9697 3.4037 144.4769 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 0.05 5 7 -0.11 -0.18 0.13 -0.00 -0.01 0.01 -0.02 -0.05 0.04 6 7 0.07 0.09 -0.06 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 0.07 -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 -0.05 -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 -0.21 0.00 0.01 -0.01 0.01 0.05 -0.04 33 1 -0.21 -0.08 -0.03 -0.01 -0.00 -0.00 -0.05 -0.01 -0.02 34 1 -0.08 0.05 0.01 0.14 -0.07 -0.01 0.59 -0.31 -0.05 35 1 0.01 0.03 0.01 -0.04 -0.03 0.09 0.10 0.12 -0.06 36 1 -0.00 0.00 0.00 0.01 -0.00 0.01 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 -0.01 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 -0.07 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 -0.04 -0.05 0.06 -0.13 -0.15 0.13 45 1 0.67 0.05 0.04 -0.03 0.09 0.02 -0.02 0.31 0.09 46 1 -0.08 -0.11 -0.01 -0.31 -0.30 0.52 0.11 0.08 -0.26 47 1 0.09 -0.09 0.14 0.24 -0.33 -0.10 -0.08 0.13 0.17 48 1 0.10 0.09 0.02 -0.44 0.31 0.06 0.28 -0.08 -0.02 112 113 114 A A A Frequencies -- 1514.1428 1532.9279 1553.0769 Red. masses -- 3.6407 3.5223 8.3178 Frc consts -- 4.9178 4.8767 11.8207 IR Inten -- 6.2180 236.1149 29.9292 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 0.02 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 0.02 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 0.01 0.00 -0.04 23 6 0.05 -0.05 0.12 -0.00 0.00 -0.00 -0.04 -0.01 0.11 24 6 0.05 0.00 -0.10 -0.00 -0.00 0.00 0.02 0.02 -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 0.06 -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 0.08 -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 0.13 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 -- 1555.9233 1571.0379 1616.2123 Red. masses -- 4.3587 4.0801 7.2871 Frc consts -- 6.2171 5.9333 11.2151 IR Inten -- 79.2544 11.8266 0.1533 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 -0.05 -0.10 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.17 -0.12 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.02 0.01 -0.02 -0.01 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 -0.05 -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 -0.03 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 0.00 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 -0.10 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 -- 1658.0449 1674.0223 1685.2147 Red. masses -- 7.6423 6.1052 8.0389 Frc consts -- 12.3785 10.0803 13.4511 IR Inten -- 15.1239 90.9937 6.7248 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 -0.13 -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 -0.03 -0.32 42 1 -0.45 0.23 0.07 0.00 -0.00 0.00 -0.01 -0.07 0.18 43 1 -0.08 0.12 -0.17 -0.00 -0.00 0.00 -0.25 0.03 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 -- 2318.8190 3060.6565 3094.4066 Red. masses -- 12.6679 1.0359 1.0597 Frc consts -- 40.1319 5.7174 5.9785 IR Inten -- 143.4229 35.6510 20.5573 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 0.04 -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 -- 3107.5744 3159.2241 3167.2012 Red. masses -- 1.0842 1.1028 1.1057 Frc consts -- 6.1686 6.4849 6.5351 IR Inten -- 4.4041 32.7171 3.1467 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 0.14 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 -0.08 0.06 -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 -0.04 127 128 129 A A A Frequencies -- 3169.5111 3196.3850 3206.6952 Red. masses -- 1.1030 1.0874 1.0884 Frc consts -- 6.5286 6.5460 6.5940 IR Inten -- 16.2523 10.0442 4.0472 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 -0.01 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 0.76 -0.26 -0.31 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.11 -0.06 0.47 0.01 0.00 -0.03 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 0.07 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 -0.01 -0.03 0.08 -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 -- 3215.1162 3218.4570 3223.0479 Red. masses -- 1.0959 1.0886 1.0953 Frc consts -- 6.6743 6.6439 6.7035 IR Inten -- 15.3514 4.9346 4.5309 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 0.83 -0.00 -0.00 0.00 0.02 0.01 -0.09 39 1 -0.06 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 0.62 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 -- 3232.2608 3244.3511 3252.2463 Red. masses -- 1.0971 1.0966 1.0975 Frc consts -- 6.7530 6.8006 6.8392 IR Inten -- 4.0119 6.9132 10.5706 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 0.24 0.02 0.11 0.88 0.06 0.39 33 1 0.00 -0.00 0.00 0.61 -0.34 0.66 -0.16 0.09 -0.18 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 0.01 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 -- 3252.8228 3273.8505 3668.6466 Red. masses -- 1.0910 1.0947 1.0662 Frc consts -- 6.8011 6.9130 8.4551 IR Inten -- 7.1166 3.1225 475.0320 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 -0.01 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 -- 7608.31332******************** X 0.07413 0.97296 -0.21875 Y -0.51660 0.22510 0.82611 Z 0.85301 0.05177 0.51931 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 0.00344 0.00311 Rotational constants (GHZ): 0.23721 0.07175 0.06478 Zero-point vibrational energy 939211.8 (Joules/Mol) 224.47702 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.71 30.73 38.78 46.43 47.21 (Kelvin) 67.49 87.31 98.48 111.84 121.92 153.99 198.90 215.98 227.38 253.99 274.68 295.85 318.88 331.58 367.65 398.94 407.74 418.07 432.19 457.32 487.06 554.80 564.47 581.09 585.91 593.07 637.69 667.65 671.22 684.06 751.25 779.71 794.28 818.49 822.84 823.93 836.92 894.83 917.95 931.77 953.01 962.25 999.13 1003.33 1025.17 1039.36 1045.28 1095.35 1106.22 1121.84 1128.99 1136.82 1179.84 1189.55 1210.86 1233.85 1258.41 1263.30 1264.63 1282.19 1334.32 1338.41 1365.10 1388.03 1389.10 1408.10 1433.62 1461.22 1476.43 1491.23 1496.85 1530.13 1551.39 1600.12 1615.10 1632.58 1643.50 1666.44 1684.50 1707.20 1727.32 1742.60 1763.96 1771.15 1776.93 1790.47 1819.11 1882.49 1884.45 1896.37 1899.47 1941.13 1945.64 1963.17 1980.07 2001.55 2004.59 2018.98 2022.47 2071.47 2092.65 2102.55 2126.12 2129.10 2133.63 2144.12 2178.51 2205.54 2234.53 2238.63 2260.37 2325.37 2385.56 2408.54 2424.65 3336.26 4403.60 4452.16 4471.11 4545.42 4556.90 4560.22 4598.89 4613.72 4625.84 4630.64 4637.25 4650.50 4667.90 4679.26 4680.09 4710.34 5278.36 Zero-point correction= 0.357727 (Hartree/Particle) Thermal correction to Energy= 0.384341 Thermal correction to Enthalpy= 0.385285 Thermal correction to Gibbs Free Energy= 0.297023 Sum of electronic and zero-point Energies= -1794.922581 Sum of electronic and thermal Energies= -1794.895967 Sum of electronic and thermal Enthalpies= -1794.895023 Sum of electronic and thermal Free Energies= -1794.983285 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.178 102.014 185.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.920 Vibrational 239.400 96.053 104.729 Vibration 1 0.593 1.987 7.837 Vibration 2 0.593 1.985 6.504 Vibration 3 0.593 1.984 6.042 Vibration 4 0.594 1.983 5.685 Vibration 5 0.594 1.983 5.652 Vibration 6 0.595 1.979 4.944 Vibration 7 0.597 1.973 4.435 Vibration 8 0.598 1.969 4.197 Vibration 9 0.599 1.964 3.947 Vibration 10 0.601 1.960 3.778 Vibration 11 0.606 1.944 3.322 Vibration 12 0.614 1.915 2.828 Vibration 13 0.618 1.903 2.671 Vibration 14 0.621 1.894 2.573 Vibration 15 0.628 1.871 2.365 Vibration 16 0.634 1.852 2.219 Vibration 17 0.640 1.832 2.082 Vibration 18 0.648 1.808 1.946 Vibration 19 0.652 1.794 1.875 Vibration 20 0.666 1.753 1.692 Vibration 21 0.678 1.715 1.550 Vibration 22 0.682 1.704 1.513 Vibration 23 0.687 1.691 1.471 Vibration 24 0.693 1.673 1.415 Vibration 25 0.704 1.639 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 0.949 Vibration 30 0.772 1.455 0.936 Vibration 31 0.776 1.444 0.919 Vibration 32 0.803 1.376 0.817 Vibration 33 0.822 1.330 0.754 Vibration 34 0.824 1.324 0.747 Vibration 35 0.832 1.305 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 0.506 Vibration 40 0.928 1.092 0.501 Vibration 41 0.929 1.090 0.499 Vibration 42 0.938 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.239390-136 -136.620895 -314.581236 Total V=0 0.835431D+28 27.921911 64.292575 Vib (Bot) 0.254970-152 -152.593511 -351.359543 Vib (Bot) 1 0.189793D+02 1.278281 2.943350 Vib (Bot) 2 0.969766D+01 0.986667 2.271884 Vib (Bot) 3 0.768316D+01 0.885540 2.039031 Vib (Bot) 4 0.641558D+01 0.807236 1.858730 Vib (Bot) 5 0.630867D+01 0.799938 1.841925 Vib (Bot) 6 0.440851D+01 0.644292 1.483537 Vib (Bot) 7 0.340256D+01 0.531805 1.224527 Vib (Bot) 8 0.301368D+01 0.479097 1.103162 Vib (Bot) 9 0.265028D+01 0.423292 0.974667 Vib (Bot) 10 0.242857D+01 0.385350 0.887301 Vib (Bot) 11 0.191477D+01 0.282118 0.649600 Vib (Bot) 12 0.147154D+01 0.167771 0.386307 Vib (Bot) 13 0.135072D+01 0.130564 0.300635 Vib (Bot) 14 0.127999D+01 0.107208 0.246855 Vib (Bot) 15 0.113913D+01 0.056572 0.130262 Vib (Bot) 16 0.104800D+01 0.020362 0.046886 Vib (Bot) 17 0.967582D+00 -0.014312 -0.032955 Vib (Bot) 18 0.891870D+00 -0.049699 -0.114435 Vib (Bot) 19 0.854451D+00 -0.068313 -0.157296 Vib (Bot) 20 0.761767D+00 -0.118178 -0.272115 Vib (Bot) 21 0.694374D+00 -0.158407 -0.364745 Vib (Bot) 22 0.677198D+00 -0.169285 -0.389792 Vib (Bot) 23 0.657920D+00 -0.181827 -0.418672 Vib (Bot) 24 0.632964D+00 -0.198621 -0.457342 Vib (Bot) 25 0.592170D+00 -0.227553 -0.523961 Vib (Bot) 26 0.549025D+00 -0.260408 -0.599612 Vib (Bot) 27 0.467046D+00 -0.330640 -0.761327 Vib (Bot) 28 0.456843D+00 -0.340233 -0.783415 Vib (Bot) 29 0.440056D+00 -0.356492 -0.820853 Vib (Bot) 30 0.435357D+00 -0.361154 -0.831589 Vib (Bot) 31 0.428504D+00 -0.368045 -0.847455 Vib (Bot) 32 0.389033D+00 -0.410013 -0.944091 Vib (Bot) 33 0.365313D+00 -0.437335 -1.007001 Vib (Bot) 34 0.362613D+00 -0.440557 -1.014419 Vib (Bot) 35 0.353137D+00 -0.452057 -1.040900 Vib (Bot) 36 0.308526D+00 -0.510708 -1.175949 Vib (Bot) 37 0.291822D+00 -0.534882 -1.231610 Vib (Bot) 38 0.283709D+00 -0.547127 -1.259806 Vib (Bot) 39 0.270841D+00 -0.567286 -1.306224 Vib (Bot) 40 0.268606D+00 -0.570885 -1.314511 Vib (Bot) 41 0.268050D+00 -0.571785 -1.316583 Vib (Bot) 42 0.261522D+00 -0.582492 -1.341237 Vib (V=0) 0.889805D+12 11.949295 27.514268 Vib (V=0) 1 0.194859D+02 1.289721 2.969691 Vib (V=0) 2 0.102105D+02 1.009049 2.323420 Vib (V=0) 3 0.819941D+01 0.913783 2.104062 Vib (V=0) 4 0.693504D+01 0.841049 1.936587 Vib (V=0) 5 0.682846D+01 0.834322 1.921099 Vib (V=0) 6 0.493677D+01 0.693443 1.596712 Vib (V=0) 7 0.393910D+01 0.595397 1.370952 Vib (V=0) 8 0.355487D+01 0.550824 1.268320 Vib (V=0) 9 0.319704D+01 0.504747 1.162224 Vib (V=0) 10 0.297950D+01 0.474144 1.091756 Vib (V=0) 11 0.247898D+01 0.394273 0.907847 Vib (V=0) 12 0.205416D+01 0.312635 0.719868 Vib (V=0) 13 0.194029D+01 0.287867 0.662837 Vib (V=0) 14 0.187418D+01 0.272812 0.628173 Vib (V=0) 15 0.174403D+01 0.241554 0.556198 Vib (V=0) 16 0.166117D+01 0.220413 0.507520 Vib (V=0) 17 0.158913D+01 0.201161 0.463190 Vib (V=0) 18 0.152246D+01 0.182547 0.420330 Vib (V=0) 19 0.148999D+01 0.173184 0.398772 Vib (V=0) 20 0.141120D+01 0.149589 0.344441 Vib (V=0) 21 0.135566D+01 0.132151 0.304289 Vib (V=0) 22 0.134178D+01 0.127682 0.293998 Vib (V=0) 23 0.132635D+01 0.122659 0.282433 Vib (V=0) 24 0.130662D+01 0.116151 0.267447 Vib (V=0) 25 0.127503D+01 0.105519 0.242967 Vib (V=0) 26 0.124258D+01 0.094325 0.217192 Vib (V=0) 27 0.118420D+01 0.073426 0.169069 Vib (V=0) 28 0.117728D+01 0.070879 0.163205 Vib (V=0) 29 0.116607D+01 0.066725 0.153639 Vib (V=0) 30 0.116297D+01 0.065570 0.150981 Vib (V=0) 31 0.115849D+01 0.063894 0.147122 Vib (V=0) 32 0.113352D+01 0.054429 0.125327 Vib (V=0) 33 0.111924D+01 0.048922 0.112647 Vib (V=0) 34 0.111765D+01 0.048305 0.111226 Vib (V=0) 35 0.111213D+01 0.046156 0.106279 Vib (V=0) 36 0.108753D+01 0.036440 0.083907 Vib (V=0) 37 0.107893D+01 0.032993 0.075970 Vib (V=0) 38 0.107488D+01 0.031361 0.072212 Vib (V=0) 39 0.106864D+01 0.028833 0.066390 Vib (V=0) 40 0.106758D+01 0.028401 0.065396 Vib (V=0) 41 0.106732D+01 0.028294 0.065150 Vib (V=0) 42 0.106426D+01 0.027049 0.062283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.261380D+08 7.417273 17.078902 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000002211 -0.000000344 2 9 -0.000000947 -0.000000595 0.000000435 3 9 -0.000000073 0.000002720 0.000000334 4 8 0.000000149 0.000000748 -0.000000046 5 7 -0.000001560 0.000000920 0.000000524 6 7 -0.000001197 0.000000710 0.000001113 7 7 -0.000002646 0.000001463 0.000001313 8 7 0.000000648 -0.000000785 -0.000000426 9 7 0.000002082 -0.000000162 -0.000000991 10 6 -0.000001681 0.000001679 0.000001041 11 6 -0.000001667 0.000001140 0.000001072 12 6 -0.000001123 -0.000000218 0.000000494 13 6 -0.000000291 0.000000186 0.000000062 14 6 0.000000187 -0.000000586 -0.000000189 15 6 0.000000933 -0.000000310 -0.000000542 16 6 0.000000198 -0.000001007 -0.000000426 17 6 0.000000465 -0.000002135 -0.000000538 18 6 0.000000622 -0.000001382 -0.000000341 19 6 0.000001455 -0.000000102 -0.000001265 20 6 0.000001020 -0.000001103 -0.000000650 21 6 0.000000954 -0.000001650 -0.000000714 22 6 0.000001362 -0.000001454 -0.000000838 23 6 0.000001633 -0.000000635 -0.000000845 24 6 0.000001418 -0.000000000 -0.000000662 25 6 0.000001265 -0.000000297 -0.000000573 26 6 -0.000000504 0.000000761 0.000000174 27 6 -0.000000367 0.000001514 0.000000456 28 6 -0.000000378 0.000001861 0.000000555 29 6 -0.000000900 0.000001635 0.000000546 30 6 -0.000001174 0.000000690 0.000000871 31 6 -0.000000823 0.000000233 0.000000541 32 1 -0.000001853 0.000001946 0.000001248 33 1 -0.000001961 0.000000745 0.000001389 34 1 0.000000318 0.000000389 -0.000000058 35 1 -0.000000106 -0.000001031 -0.000000020 36 1 0.000000534 -0.000002735 -0.000000611 37 1 0.000000744 -0.000002304 -0.000000661 38 1 0.000001215 -0.000001843 -0.000000885 39 1 0.000001627 0.000000675 -0.000000815 40 1 0.000001208 0.000000197 -0.000000638 41 1 0.000000090 0.000001820 0.000000150 42 1 -0.000000942 0.000001933 0.000000674 43 1 -0.000001346 0.000000375 0.000000764 44 1 -0.000001317 -0.000000553 0.000000675 45 1 -0.000000881 -0.000000476 0.000000491 46 1 0.000001246 0.000000112 -0.000000659 47 1 0.000001265 -0.000000863 -0.000000772 48 1 0.000000829 -0.000000018 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002735 RMS 0.000001067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000410 RMS 0.000000060 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 --- 0.00132 0.00199 0.00228 0.00313 0.00412 Eigenvalues --- 0.00672 0.00732 0.00872 0.01334 0.01418 Eigenvalues --- 0.01473 0.01577 0.01676 0.01719 0.01811 Eigenvalues --- 0.01816 0.01955 0.01972 0.02208 0.02238 Eigenvalues --- 0.02272 0.02318 0.02348 0.02451 0.02492 Eigenvalues --- 0.02607 0.02651 0.02799 0.02831 0.03253 Eigenvalues --- 0.03608 0.03641 0.03811 0.04199 0.04237 Eigenvalues --- 0.04407 0.04526 0.04639 0.04797 0.05031 Eigenvalues --- 0.05278 0.05706 0.06170 0.06572 0.07122 Eigenvalues --- 0.07638 0.07821 0.07929 0.08079 0.09269 Eigenvalues --- 0.10167 0.10741 0.10754 0.11137 0.11431 Eigenvalues --- 0.11449 0.11554 0.11751 0.11763 0.11934 Eigenvalues --- 0.12623 0.13148 0.14564 0.15342 0.15460 Eigenvalues --- 0.16207 0.17118 0.17184 0.17675 0.17978 Eigenvalues --- 0.18287 0.18709 0.19199 0.19277 0.19444 Eigenvalues --- 0.19621 0.19890 0.20361 0.21354 0.21489 Eigenvalues --- 0.22412 0.22703 0.23157 0.23200 0.24379 Eigenvalues --- 0.26344 0.26867 0.27692 0.28435 0.29110 Eigenvalues --- 0.30201 0.31009 0.31431 0.32733 0.34000 Eigenvalues --- 0.34337 0.34708 0.34743 0.34820 0.34885 Eigenvalues --- 0.34998 0.35155 0.35383 0.36116 0.36262 Eigenvalues --- 0.36290 0.36570 0.36659 0.36849 0.36914 Eigenvalues --- 0.37018 0.37128 0.37521 0.37887 0.38436 Eigenvalues --- 0.38681 0.40628 0.40928 0.41575 0.41618 Eigenvalues --- 0.43153 0.43982 0.44797 0.46348 0.47017 Eigenvalues --- 0.47257 0.47842 0.48206 0.48290 0.48909 Eigenvalues --- 0.49149 0.51564 0.51917 0.52546 0.53487 Eigenvalues --- 0.57168 0.60770 1.20598 Angle between quadratic step and forces= 81.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29712 -0.00000 0.00000 -0.00000 -0.00000 3.29712 R2 3.23733 -0.00000 0.00000 -0.00000 -0.00000 3.23733 R3 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R4 2.54273 0.00000 0.00000 0.00000 0.00000 2.54273 R5 2.66007 0.00000 0.00000 0.00000 0.00000 2.66007 R6 1.83899 0.00000 0.00000 0.00000 0.00000 1.83899 R7 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R8 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R9 2.73149 0.00000 0.00000 0.00000 0.00000 2.73149 R10 2.50552 0.00000 0.00000 0.00000 0.00000 2.50552 R11 2.56848 0.00000 0.00000 0.00000 0.00000 2.56848 R12 2.49796 -0.00000 0.00000 -0.00000 -0.00000 2.49796 R13 2.46851 0.00000 0.00000 0.00000 0.00000 2.46851 R14 2.60567 0.00000 0.00000 0.00000 0.00000 2.60567 R15 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 R16 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R17 2.04508 -0.00000 0.00000 -0.00000 -0.00000 2.04508 R18 2.92909 0.00000 0.00000 -0.00000 -0.00000 2.92909 R19 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R20 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R21 2.95387 0.00000 0.00000 0.00000 0.00000 2.95387 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 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 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R26 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R27 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59867 -0.00000 0.00000 -0.00000 -0.00000 2.59867 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76618 0.00000 0.00000 -0.00000 -0.00000 2.76618 R32 2.69195 -0.00000 0.00000 -0.00000 -0.00000 2.69195 R33 2.65290 -0.00000 0.00000 -0.00000 -0.00000 2.65290 R34 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R35 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R37 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R38 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R39 2.65085 -0.00000 0.00000 -0.00000 -0.00000 2.65085 R40 2.61731 -0.00000 0.00000 -0.00000 -0.00000 2.61730 R41 2.05012 -0.00000 0.00000 -0.00000 -0.00000 2.05012 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63761 -0.00000 0.00000 -0.00000 -0.00000 2.63761 R44 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R45 2.62060 0.00000 0.00000 0.00000 0.00000 2.62060 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R48 2.62830 0.00000 0.00000 0.00000 0.00000 2.62830 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.61804 -0.00000 0.00000 -0.00000 -0.00000 2.61804 R51 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A1 1.55916 0.00000 0.00000 0.00000 0.00000 1.55916 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91418 0.00000 0.00000 -0.00000 -0.00000 1.91418 A4 2.10351 -0.00000 0.00000 -0.00000 -0.00000 2.10351 A5 2.26208 0.00000 0.00000 0.00000 0.00000 2.26208 A6 1.77519 -0.00000 0.00000 -0.00000 -0.00000 1.77519 A7 1.77930 0.00000 0.00000 0.00000 0.00000 1.77930 A8 1.95572 0.00000 0.00000 -0.00000 -0.00000 1.95572 A9 2.02345 -0.00000 0.00000 -0.00000 -0.00000 2.02345 A10 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A11 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 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 1.95779 0.00000 0.00000 0.00000 0.00000 1.95779 A16 1.90213 -0.00000 0.00000 -0.00000 -0.00000 1.90213 A17 1.86127 -0.00000 0.00000 0.00000 0.00000 1.86127 A18 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A19 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A20 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A21 1.91614 0.00000 0.00000 -0.00000 -0.00000 1.91614 A22 1.92775 0.00000 0.00000 -0.00000 -0.00000 1.92775 A23 1.86378 -0.00000 0.00000 0.00000 0.00000 1.86378 A24 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A25 1.91192 -0.00000 0.00000 0.00000 0.00000 1.91193 A26 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A27 1.93635 -0.00000 0.00000 0.00000 0.00000 1.93635 A28 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A29 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A30 1.92274 -0.00000 0.00000 0.00000 0.00000 1.92274 A31 1.90457 0.00000 0.00000 0.00000 0.00000 1.90457 A32 1.88547 -0.00000 0.00000 -0.00000 -0.00000 1.88547 A33 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 A34 1.93487 -0.00000 0.00000 -0.00000 -0.00000 1.93487 A35 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A36 1.89480 -0.00000 0.00000 -0.00000 -0.00000 1.89480 A37 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98624 -0.00000 0.00000 -0.00000 -0.00000 1.98624 A40 2.13338 -0.00000 0.00000 0.00000 0.00000 2.13338 A41 2.16354 0.00000 0.00000 -0.00000 -0.00000 2.16354 A42 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A43 2.10352 0.00000 0.00000 0.00000 0.00000 2.10352 A44 2.24701 -0.00000 0.00000 -0.00000 -0.00000 2.24701 A45 1.99112 -0.00000 0.00000 -0.00000 -0.00000 1.99112 A46 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20320 A48 2.11577 -0.00000 0.00000 -0.00000 -0.00000 2.11577 A49 2.09739 0.00000 0.00000 0.00000 0.00000 2.09739 A50 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07002 A51 2.11171 -0.00000 0.00000 -0.00000 -0.00000 2.11171 A52 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A53 2.07572 0.00000 0.00000 -0.00000 -0.00000 2.07572 A54 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.08859 0.00000 0.00000 0.00000 0.00000 2.08859 A57 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A58 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A59 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A60 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A61 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A62 2.10043 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A63 2.11026 0.00000 0.00000 -0.00000 -0.00000 2.11026 A64 2.07969 -0.00000 0.00000 -0.00000 -0.00000 2.07968 A65 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A66 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A67 2.13636 -0.00000 0.00000 -0.00000 -0.00000 2.13636 A68 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 A69 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A70 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A71 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A72 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A73 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A74 2.13723 -0.00000 0.00000 -0.00000 -0.00000 2.13723 A75 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A76 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A77 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A78 2.08095 -0.00000 0.00000 -0.00000 -0.00000 2.08095 A79 2.12079 -0.00000 0.00000 -0.00000 -0.00000 2.12079 A80 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A81 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A82 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 A83 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A84 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 A85 3.14309 0.00000 0.00000 0.00000 0.00000 3.14309 D1 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D2 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D3 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00461 D4 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D5 1.19466 -0.00000 0.00000 0.00000 0.00000 1.19466 D6 -0.91583 -0.00000 0.00000 0.00000 0.00000 -0.91583 D7 -3.01720 -0.00000 0.00000 0.00000 0.00000 -3.01720 D8 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D9 3.07074 -0.00000 0.00000 -0.00000 -0.00000 3.07074 D10 -0.01193 -0.00000 0.00000 -0.00000 -0.00000 -0.01193 D11 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D12 -3.06354 -0.00000 0.00000 0.00000 0.00000 -3.06354 D13 0.08883 0.00000 0.00000 0.00000 0.00000 0.08883 D14 -1.57505 -0.00000 0.00000 0.00000 0.00000 -1.57505 D15 2.56394 -0.00000 0.00000 0.00000 0.00000 2.56394 D16 0.52328 0.00000 0.00000 0.00000 0.00000 0.52328 D17 1.46815 -0.00000 0.00000 0.00000 0.00000 1.46815 D18 -0.67604 -0.00000 0.00000 0.00000 0.00000 -0.67604 D19 -2.71670 0.00000 0.00000 0.00000 0.00000 -2.71670 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.12918 -0.00000 0.00000 -0.00000 -0.00000 3.12918 D22 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D23 -3.13580 0.00000 0.00000 0.00000 0.00000 -3.13580 D24 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D25 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D26 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D27 -3.13804 0.00000 0.00000 -0.00000 -0.00000 -3.13804 D28 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D29 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D30 0.95908 0.00000 0.00000 0.00001 0.00001 0.95909 D31 3.07895 0.00000 0.00000 0.00001 0.00001 3.07895 D32 -1.08231 0.00000 0.00000 0.00001 0.00001 -1.08230 D33 3.08700 -0.00000 0.00000 0.00001 0.00001 3.08701 D34 -1.07632 0.00000 0.00000 0.00001 0.00001 -1.07631 D35 1.04561 -0.00000 0.00000 0.00001 0.00001 1.04562 D36 -1.10705 0.00000 0.00000 0.00001 0.00001 -1.10704 D37 1.01282 0.00000 0.00000 0.00001 0.00001 1.01282 D38 3.13475 -0.00000 0.00000 0.00001 0.00001 3.13475 D39 -1.01304 0.00000 0.00000 0.00000 0.00000 -1.01304 D40 1.12642 0.00000 0.00000 0.00000 0.00000 1.12642 D41 -3.09808 0.00000 0.00000 0.00000 0.00000 -3.09808 D42 -3.12590 -0.00000 0.00000 0.00000 0.00000 -3.12589 D43 -0.98644 0.00000 0.00000 0.00000 0.00000 -0.98644 D44 1.07225 -0.00000 0.00000 0.00000 0.00000 1.07225 D45 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D46 -3.09650 0.00000 0.00000 0.00000 0.00000 -3.09650 D47 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D48 -0.03415 0.00000 0.00000 0.00000 0.00000 -0.03415 D49 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D50 2.03992 0.00000 0.00000 0.00000 0.00000 2.03992 D51 -1.06311 0.00000 0.00000 0.00000 0.00000 -1.06311 D52 -2.13307 -0.00000 0.00000 0.00000 0.00000 -2.13307 D53 1.04708 -0.00000 0.00000 0.00000 0.00000 1.04708 D54 1.01450 0.00000 0.00000 0.00000 0.00000 1.01450 D55 3.11236 0.00000 0.00000 0.00000 0.00000 3.11237 D56 -1.07504 0.00000 0.00000 0.00000 0.00000 -1.07504 D57 -1.12966 -0.00000 0.00000 0.00000 0.00000 -1.12966 D58 0.96821 -0.00000 0.00000 0.00000 0.00000 0.96821 D59 3.06399 -0.00000 0.00000 0.00000 0.00000 3.06399 D60 3.08628 0.00000 0.00000 0.00000 0.00000 3.08628 D61 -1.09904 0.00000 0.00000 0.00000 0.00000 -1.09904 D62 0.99674 0.00000 0.00000 0.00000 0.00000 0.99674 D63 2.30725 -0.00000 0.00000 -0.00001 -0.00001 2.30724 D64 -0.84231 -0.00000 0.00000 -0.00000 -0.00000 -0.84232 D65 -1.82857 -0.00000 0.00000 -0.00001 -0.00001 -1.82857 D66 1.30506 -0.00000 0.00000 -0.00000 -0.00000 1.30505 D67 0.25037 -0.00000 0.00000 -0.00000 -0.00000 0.25036 D68 -2.89919 -0.00000 0.00000 -0.00000 -0.00000 -2.89920 D69 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D70 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 D71 3.11529 -0.00000 0.00000 -0.00000 -0.00000 3.11529 D72 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D73 3.00664 0.00000 0.00000 0.00000 0.00000 3.00664 D74 -0.13752 0.00000 0.00000 0.00000 0.00000 -0.13752 D75 -0.14562 0.00000 0.00000 0.00000 0.00000 -0.14562 D76 2.99341 -0.00000 0.00000 0.00000 0.00000 2.99341 D77 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D78 -0.01927 -0.00000 0.00000 -0.00000 -0.00000 -0.01927 D79 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D80 3.12485 0.00000 0.00000 0.00000 0.00000 3.12485 D81 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D82 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D83 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D84 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.12754 -0.00000 0.00000 -0.00000 -0.00000 -3.12754 D88 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D89 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D90 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D91 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D92 -3.13519 -0.00000 0.00000 -0.00000 -0.00000 -3.13519 D93 3.14036 -0.00000 0.00000 -0.00000 -0.00000 3.14036 D94 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D99 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D100 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D101 -3.10497 0.00000 0.00000 -0.00000 -0.00000 -3.10497 D102 0.02631 0.00000 0.00000 -0.00000 -0.00000 0.02631 D103 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 3.13135 -0.00000 0.00000 0.00000 0.00000 3.13135 D105 -0.02211 -0.00000 0.00000 0.00000 0.00000 -0.02211 D106 3.10394 -0.00000 0.00000 0.00000 0.00000 3.10394 D107 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12642 D108 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00036 D109 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D110 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13069 0.00000 0.00000 -0.00000 -0.00000 -3.13069 D113 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D114 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D115 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D116 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D117 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13977 0.00000 0.00000 -0.00000 -0.00000 3.13977 D119 -3.13952 -0.00000 0.00000 0.00000 0.00000 -3.13952 D120 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D121 3.12637 -0.00000 0.00000 -0.00000 -0.00000 3.12637 D122 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D123 -0.01296 -0.00000 0.00000 -0.00000 -0.00000 -0.01296 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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.628986D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7448 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3456 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4077 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9732 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3505 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4454 -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) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3063 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3789 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1689 -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) 1.0924 -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) 1.4245 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4039 -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) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4028 -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) 89.3331 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6105 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6744 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.5222 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6079 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7107 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9466 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0545 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9352 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1152 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.948 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.729 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.6535 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6142 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.1733 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9842 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.6428 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6264 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7891 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4835 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7866 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.452 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7869 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5582 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5452 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6715 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9446 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.6302 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.86 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.1651 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1236 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.0293 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1777 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.8598 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6652 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5639 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.2818 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2129 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8031 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.2339 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9616 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7249 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5226 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7442 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0827 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.681 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2338 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2249 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1714 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6036 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9918 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0752 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9298 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9233 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4088 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6672 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1192 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2924 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5883 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9835 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6707 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3457 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9087 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1572 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9331 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5243 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4045 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0364 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9431 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.639 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4153 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6632 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8824 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4544 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2066 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2637 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5297 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2296 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5125 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2578 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2664 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5979 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1299 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9178 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0857 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0277 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5585 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2643 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7765 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.4488 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -52.4729 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -172.8727 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5504 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.9406 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6836 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9338 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.5278 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.0895 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.2439 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.9029 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.9819 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.119 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.7343 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.6553 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2671 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2886 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1211 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6679 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4754 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8278 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2187 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7967 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4331 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8932 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9518 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.4111 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.0114 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.8727 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -61.6681 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.9095 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.4288 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.0305 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.608 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.0428 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.5391 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.5069 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.1006 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -56.5186 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.4354 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.0018 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.4163 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4623 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.9567 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7475 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.879 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9118 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.2156 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9935 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.1266 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.3254 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5953 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7246 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4742 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.5535 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8309 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.9703 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.109 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.1951 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2613 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.7695 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 74.774 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.3446 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.1118 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4478 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8663 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4927 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.9257 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2679 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8791 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.3432 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.5098 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5515 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1041 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3037 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0407 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6299 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0069 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2269 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8636 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1569 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8587 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.195 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5068 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9955 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.071 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2915 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6331 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9291 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0247 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1465 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9491 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0046 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6386 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8991 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2651 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.9014 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5073 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0046 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4134 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2669 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.8429 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.1305 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0206 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9415 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0285 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5374 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3756 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9579 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0471 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0451 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8657 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0284 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.8955 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8812 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0141 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.1277 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0039 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.7425 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8662 -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 0.390308D+01 0.992064D+01 0.330917D+02 x -0.372975D+01 -0.948007D+01 -0.316221D+02 y 0.277736D+00 0.705934D+00 0.235474D+01 z -0.111619D+01 -0.283708D+01 -0.946347D+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 0.336697D+03 0.498934D+02 0.555139D+02 aniso 0.269992D+03 0.400086D+02 0.445156D+02 xx 0.365697D+03 0.541907D+02 0.602953D+02 yx -0.628250D+02 -0.930970D+01 -0.103584D+02 yy 0.237829D+03 0.352427D+02 0.392128D+02 zx 0.441278D+02 0.653906D+01 0.727569D+01 zy -0.103226D+03 -0.152965D+02 -0.170197D+02 zz 0.406565D+03 0.602468D+02 0.670336D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.91309888 -15.73224860 2.76050557 9 -5.23012798 -20.51573766 3.54994892 9 2.37459555 -18.14397988 -2.91349120 8 -6.51867616 -16.50830189 -3.26982397 7 -7.36865705 -21.82743809 -3.27563820 7 -8.26421155 -21.53450471 -5.66452021 7 -5.16584438 -24.51634170 -5.55218734 7 -11.26142468 -14.64951661 -1.67050815 7 -19.34448057 -9.82708587 -12.60630490 6 -6.88061021 -23.19382397 -6.93335854 6 -5.52428650 -23.59118555 -3.25972181 6 -8.26357710 -20.22531764 -1.25242611 6 -6.63475206 -17.80941030 -0.95257566 6 -7.80093822 -16.08428808 1.14249387 6 -6.26198819 -13.66024763 1.45900887 6 -10.49742268 -15.45731845 0.53341625 6 -15.02647078 -14.68889408 0.54119015 6 -13.82929733 -14.20952608 -1.71492789 6 -18.40519542 -10.57923095 -10.75403416 6 -15.02147592 -13.28988382 -4.03542473 6 -17.65969224 -13.10956771 -4.24794542 6 -18.77622987 -12.22272399 -6.43923662 6 -17.26383767 -11.49333888 -8.49387535 6 -14.62578337 -11.67373641 -8.30645372 6 -13.52875026 -12.56155310 -6.10223370 6 -3.94091591 -18.54418491 -0.27781232 6 -1.94751333 -17.96897313 -1.90644690 6 0.48995477 -18.72237452 -1.30754984 6 1.05396775 -20.05048667 0.88037026 6 -0.91450626 -20.63571980 2.52065990 6 -3.34781504 -19.88044895 1.91842374 1 -7.13567146 -23.46452184 -8.94253594 1 -4.53269005 -24.13548407 -1.55594841 1 -8.20689736 -15.85309383 -3.58997629 1 -7.77520018 -17.14011939 2.92042226 1 -16.99916252 -14.45930640 1.01502760 1 -18.85897275 -13.68870523 -2.68708072 1 -20.81698606 -12.09486310 -6.58563000 1 -13.45492142 -11.11236495 -9.89294010 1 -11.48857781 -12.68993997 -5.95499656 1 -2.32007186 -16.95091433 -3.64134116 1 2.98321328 -20.60972062 1.27999037 1 -0.58888777 -21.67259864 4.25722911 1 -8.28539921 -21.31051932 0.50412101 1 -10.20489572 -19.70528111 -1.72464868 1 -6.17737070 -12.63192795 -0.32904113 1 -7.11077494 -12.43147524 2.88432532 1 -4.33052324 -14.09474063 2.04866683 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.390308D+01 0.992064D+01 0.330917D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.390308D+01 0.992064D+01 0.330917D+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 0.336697D+03 0.498934D+02 0.555139D+02 aniso 0.269992D+03 0.400086D+02 0.445156D+02 xx 0.386714D+03 0.573051D+02 0.637605D+02 yx -0.687142D+02 -0.101824D+02 -0.113294D+02 yy 0.218123D+03 0.323225D+02 0.359636D+02 zx 0.577826D+02 0.856250D+01 0.952707D+01 zy -0.748810D+02 -0.110962D+02 -0.123462D+02 zz 0.405255D+03 0.600526D+02 0.668175D+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,-2.9367977094,8.03499294 25,6.7045017974\F,-2.0234614089,10.8010437243,2.8800564457\F,2.3452741 387,9.5203111587,-0.0766557115\O,1.115323145,8.3958948385,4.4127985232 \N,1.136697439,11.1755751934,5.0437873959\N,2.1991105074,10.9061593945 ,5.8471338394\N,2.7010811317,12.5687920951,4.3756435594\N,-0.473039161 4,7.3436565323,6.4990748289\N,3.6819310512,4.1638216531,12.0598417703\ C,3.0994290359,11.7717121705,5.4019774172\C,1.4609567807,12.1574419629 ,4.1751376373\C,-0.0685182855,10.3822514939,5.1298214967\C,-0.03785714 34,9.1657093739,4.1698137108\C,-1.3244678554,8.3026677266,4.3775147567 \C,-1.3162494464,7.0799514084,3.4601265362\C,-1.4476991784,7.873810601 4,5.8096290494\C,-2.1679610657,7.3423442188,8.0697520214\C,-0.85684186 51,7.038215921,7.7877427012\C,2.9104280841,4.6563024063,11.3328802683\ C,0.1079474779,6.4327410843,8.7071372874\C,-0.1943763734,6.2558750271, 10.0665935771\C,0.7175989671,5.6746698745,10.929420298\C,1.9681986837, 5.2551660624,10.4481073143\C,2.2831919683,5.4311253977,9.0925343269\C, 1.3617137374,6.0127844713,8.2376506772\C,0.0547686364,9.6537891233,2.7 331576352\C,1.1680566605,9.345049556,1.9499459653\C,1.260236433,9.8329 17147,0.6551117093\C,0.277546691,10.6311248997,0.088810128\C,-0.837530 1744,10.9462830585,0.8580295603\C,-0.9274356472,10.4574207353,2.151195 4648\H,4.0838673415,11.8316023409,5.8452032503\H,0.7667551116,12.53624 01405,3.4363695045\H,0.999882805,7.991245241,5.2902703146\H,-2.1900331 138,8.9268581522,4.1351986492\H,-2.7166367172,7.183974491,8.9869442544 \H,-1.1514536766,6.5863523095,10.4586397461\H,0.4749638985,5.544660231 5,11.9787228471\H,3.2493628067,5.1082525141,8.7194051424\H,1.603847296 3,6.1430867975,7.1885354273\H,1.9597095792,8.7326848306,2.3625510209\H ,0.3870935978,10.99492365,-0.9261820791\H,-1.6367048355,11.5673173449, 0.4696161922\H,-0.9297462169,11.0197869519,4.915897084\H,-0.1421072349 ,10.0360417703,6.1633818916\H,-0.4278657897,6.472968919,3.6492060997\H ,-2.2015989443,6.4621940327,3.6273717212\H,-1.305950162,7.3852180293,2 .4105559459\\Version=ES64L-G16RevA.03\HF=-1795.2803081\RMSD=8.823e-09\ RMSF=1.067e-06\ZeroPoint=0.3577269\Thermal=0.384341\Dipole=-3.7297486, 0.2777359,-1.1161924\DipoleDeriv=-0.2790023,0.0204643,0.2387352,0.2219 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